-ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.0589 -2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -3.3208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 -3.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 -4.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 -5.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1031 -5.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -5.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -4.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -1.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -1.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 -6.4104 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 2 0 0 0 0 1 3 1 0 0 0 0 10 12 1 0 0 0 0 3 4 1 0 0 0 0 12 13 2 0 0 0 0 4 5 2 0 0 0 0 13 14 1 0 0 0 0 5 6 1 0 0 0 0 14 15 2 0 0 0 0 6 7 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 7 18 1 0 0 0 0 M END > (19392) 19392 > (19392) C. J. Cooksey > (19392) 19392 > (19392) 2.000000000000000e-001 > (19392) Christopher J. Cooksey, Molecules 2001, 6, 736-769 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 2.2875 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.8667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 12 2 0 0 0 0 18 11 1 0 0 0 0 19 14 1 0 0 0 0 20 13 2 0 0 0 0 21 18 1 0 0 0 0 9 7 1 0 0 0 0 8 10 2 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 M END > (19393) 19393 > (19393) C. J. Cooksey > (19393) 19393 > (19393) 1.000000000000000e-001 > (19393) cjc2206/163 > (19393) Christopher J. Cooksey, Molecules 2001, 6, 736-769 > (19393) 6-bromoindigo $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 5.1917 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -3.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.6958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2310 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7767 -1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5135 -0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -1.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -0.2930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 2 0 0 0 0 10 7 2 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 7 6 1 0 0 0 0 17 8 1 0 0 0 0 14 13 2 0 0 0 0 2 1 2 0 0 0 0 16 17 2 0 0 0 0 16 2 1 0 0 0 0 17 18 1 0 0 0 0 3 1 1 0 0 0 0 18 19 2 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 5 2 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 6 3 1 0 0 0 0 19 22 1 0 0 0 0 M END > (19394) 19394 > (19394) C. J. Cooksey > (19394) 479-41-4 > (19394) 19394 > (19394) 3.000000000000000e-001 > (19394) Christopher J. Cooksey, Molecules 2001, 6, 736-769 > (19394) indurubin $$$$ -ISIS- 11220416162D 47 48 0 0 0 0 0 0 0 0999 V2000 8.9958 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7227 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 -4.6559 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 7.6391 -4.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -3.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 -2.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -2.7758 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -0.4917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1083 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -0.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 -3.3050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -2.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 1.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -7.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7000 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -3.9583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.0167 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9852 -5.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9647 -5.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9564 -3.9553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9852 -3.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9866 -6.7716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.9443 -5.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9700 -2.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 15 1 0 0 0 0 23 27 1 0 0 0 0 4 5 1 0 0 0 0 24 28 2 0 0 0 0 15 16 1 0 0 0 0 26 29 2 0 0 0 0 20 21 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 3 30 1 0 0 0 0 16 17 1 0 0 0 0 30 31 1 0 0 0 0 5 6 2 0 0 0 0 31 32 1 0 0 0 0 17 18 1 0 0 0 0 32 33 1 0 0 0 0 3 2 1 0 0 0 0 3 34 1 0 0 0 0 2 7 1 0 0 0 0 34 35 1 0 0 0 0 1 5 1 0 0 0 0 35 36 1 0 0 0 0 7 11 1 0 0 0 0 36 37 1 0 0 0 0 9 19 1 0 0 0 0 39 40 1 0 0 0 0 21 22 1 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 3 4 1 0 0 0 0 39 44 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 13 14 1 0 0 0 0 41 45 1 0 0 0 0 8 9 1 0 0 0 0 42 46 2 0 0 0 0 21 26 1 0 0 0 0 44 47 2 0 0 0 0 38 39 1 0 0 0 0 1 38 1 0 0 0 0 M END > (19395) 19395 > (19395) Tao Jiang > (19395) 19395 > (19395) 5.000000000000000e-002 > (19395) I > (19395) Molecules 2001, 6, 647-654 $$$$ -ISIS- 11220416162D 45 46 0 0 0 0 0 0 0 0999 V2000 7.7833 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -4.0267 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 6.7266 -3.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9237 -3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -2.5633 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -0.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -6.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -3.5542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6250 -0.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6250 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -0.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -3.0383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6484 -2.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2810 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0439 -4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 -3.5511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2810 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2825 -5.7383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.8026 -4.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2700 -2.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 23 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 13 14 1 0 0 0 0 24 25 1 0 0 0 0 8 9 1 0 0 0 0 25 26 1 0 0 0 0 7 15 1 0 0 0 0 26 27 1 0 0 0 0 4 5 1 0 0 0 0 1 28 1 0 0 0 0 29 30 1 0 0 0 0 15 16 1 0 0 0 0 9 10 2 0 0 0 0 16 17 1 0 0 0 0 5 6 2 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 29 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 2 7 1 0 0 0 0 31 35 1 0 0 0 0 1 5 1 0 0 0 0 32 36 2 0 0 0 0 7 11 1 0 0 0 0 34 37 2 0 0 0 0 19 29 1 0 0 0 0 28 38 1 0 0 0 0 9 19 1 0 0 0 0 3 20 1 0 0 0 0 11 12 1 0 0 0 0 20 21 1 0 0 0 0 28 42 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 7 8 1 0 0 0 0 39 43 1 0 0 0 0 21 22 1 0 0 0 0 40 44 2 0 0 0 0 12 13 1 0 0 0 0 42 45 2 0 0 0 0 M END > (19396) 19396 > (19396) Tao Jiang > (19396) 19396 > (19396) 5.000000000000000e-002 > (19396) II > (19396) Molecules 2001, 6, 647-654 $$$$ -ISIS- 11220416162D 10 8 0 0 0 0 0 0 0 0999 V2000 4.7125 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -2.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -2.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 -2.9625 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 3 1 0 0 0 0 2 6 2 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 1 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (19397) 19397 > (19397) Klaus Martens > (19397) 119-120 > (19397) 19397 > (19397) 9.500000000000001e-001 > (19397) 2a > (19397) Molecules 2001, 6, 540-550 $$$$ -ISIS- 11220416162D 19 18 0 0 0 0 0 0 0 0999 V2000 7.5875 -2.9625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -1.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -2.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.6118 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5442 -0.8993 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5376 -2.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 9 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 8 9 1 0 0 0 0 13 14 1 0 0 0 0 8 11 2 0 0 0 0 11 15 1 0 0 0 0 3 4 1 0 0 0 0 10 16 1 0 0 0 0 16 2 1 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 5 17 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > (19398) 19398 > (19398) Klaus Martens > (19398) 92-94 > (19398) 19398 > (19398) 6.000000000000000e-001 > (19398) 2b > (19398) Molecules 2001, 6, 540-550 $$$$ -ISIS- 11220416162D 23 23 0 0 0 0 0 0 0 0999 V2000 4.8083 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -1.2958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6250 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -3.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 -4.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7889 -4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0009 -3.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -2.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -3.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -4.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -3.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 -0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -2.0583 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 11 12 1 0 0 0 0 1 3 1 0 0 0 0 12 13 2 0 0 0 0 2 6 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 6 7 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 1 4 2 0 0 0 0 17 18 1 0 0 0 0 3 8 1 0 0 0 0 18 19 2 0 0 0 0 4 9 1 0 0 0 0 19 20 1 0 0 0 0 7 10 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 10 11 2 0 0 0 0 8 22 1 0 0 0 0 M END > (19399) 19399 > (19399) Klaus Martens > (19399) 195-200 > (19399) 19399 > (19399) 1.050000000000000e+000 > (19399) 4b > (19399) Molecules 2001, 6, 540-550 $$$$ -ISIS- 11220416162D 8 7 0 0 0 0 0 0 0 0999 V2000 4.1792 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -2.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 1 3 1 0 0 0 0 2 6 2 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 1 4 2 0 0 0 0 4 8 1 0 0 0 0 M END > (19400) 19400 > (19400) Klaus Martens > (19400) 150 > (19400) 19400 > (19400) 1.200000000000000e+000 > (19400) 1a > (19400) Molecules 2001, 6, 540-550 $$$$ -ISIS- 11220416162D 10 9 0 0 0 0 0 0 0 0999 V2000 4.7125 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -2.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -2.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 6 2 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 1 4 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 2 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (19401) 19401 > (19401) Klaus Martens > (19401) 182-187 > (19401) 19401 > (19401) 5.900000000000000e-001 > (19401) 1b > (19401) Molecules 2001, 6, 540-550 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 4.7167 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.9833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -3.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -3.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -3.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -3.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -4.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -5.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 -5.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -4.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3169 -4.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8994 -5.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6972 -5.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 -4.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3252 -3.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 11 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 2 6 2 0 0 0 0 12 13 2 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 15 9 1 0 0 0 0 1 4 2 0 0 0 0 10 16 2 0 0 0 0 4 8 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 2 5 1 0 0 0 0 18 19 1 0 0 0 0 7 10 1 0 0 0 0 19 20 2 0 0 0 0 20 10 1 0 0 0 0 M END > (19402) 19402 > (19402) Klaus Martens > (19402) 19402 > (19402) 2.420000000000000e+000 > (19402) 1c > (19402) Molecules 2001, 6, 540-550 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 7.3444 -2.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3432 -3.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -4.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7745 -3.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7716 -2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 -2.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 -2.4293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6250 -1.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9166 -2.8440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1651 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -3.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -3.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -3.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 -4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 1 2 2 0 0 0 0 4 14 1 0 0 0 0 M END > (19403) 19403 > (19403) Gary W. BretonKlaus Martens > (19403) 19403 > (19403) 1.000000000000000e-002 > (19403) 2a > (19403) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 6.2611 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 -2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -2.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 -1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -1.3085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5417 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 -2.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -1.7231 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7549 -2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -3.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -2.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 -1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 9 1 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 10 1 0 0 0 0 M END > (19404) 19404 > (19404) Gary W. BretonKlaus Martens > (19404) 19404 > (19404) 1.000000000000000e-002 > (19404) 2d > (19404) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 5.4361 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 -3.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 -4.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 -3.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 -2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -2.5251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7167 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 -4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -2.9398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9318 -3.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -3.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 9 1 0 0 0 0 1 7 1 0 0 0 0 10 11 1 0 0 0 0 3 4 2 0 0 0 0 11 12 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 7 10 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 4 5 1 0 0 0 0 14 16 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 M END > (19405) 19405 > (19405) Gary W. BretonKlaus Martens > (19405) 19405 > (19405) 1.000000000000000e-002 > (19405) 2c > (19405) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 5.4361 -2.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1479 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -2.5251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7167 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -2.9398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2972 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 -2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -3.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -4.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -3.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 1 11 1 0 0 0 0 M END > (19406) 19406 > (19406) Gary W. BretonKlaus Martens > (19406) 19406 > (19406) 5.000000000000000e-002 > (19406) 2b (R=Me, R'=i-Pr) > (19406) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 5.4965 -2.5251 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4917 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.9398 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0680 -2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -2.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -4.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -3.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6485 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 -2.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 1 15 1 0 0 0 0 M END > (19407) 19407 > (19407) Gary W. BretonKlaus Martens > (19407) 19407 > (19407) 4.400000000000000e-002 > (19407) 2b (R=Me, R'=Ph) > (19407) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 5.1340 -2.5293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1292 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.9440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7138 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -4.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -3.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 -2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 M END > (19408) 19408 > (19408) Gary W. BretonKlaus Martens > (19408) 19408 > (19408) 1.000000000000000e-001 > (19408) 2b (R=H, R'=Ph) > (19408) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 5.1340 -2.5293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1292 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.9440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7138 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -4.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -3.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 -2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 3 15 1 0 0 0 0 M END > (19409) 19409 > (19409) Gary W. BretonKlaus Martens > (19409) 19409 > (19409) 3.000000000000000e-002 > (19409) 4 > (19409) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 5.1340 -2.5293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1292 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.9440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7138 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -4.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -3.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 12 13 1 0 0 0 0 9 1 1 0 0 0 0 13 14 1 0 0 0 0 M END > (19410) 19410 > (19410) Gary W. BretonKlaus Martens > (19410) 19410 > (19410) 3.500000000000000e-002 > (19410) 2b (R=H, R'=n-C6H13) > (19410) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 5.1340 -2.5293 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4042 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -2.9440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7138 -2.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -3.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -4.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -3.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8494 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 -4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2827 -3.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 -2.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 -1.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0772 -0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 1 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 17 18 2 0 0 0 0 9 1 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (19411) 19411 > (19411) Gary W. BretonKlaus Martens > (19411) 19411 > (19411) 2.000000000000000e-001 > (19411) 2b (R= R'=C6H5) > (19411) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 5.1340 -3.0960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0917 -2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -3.5065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7263 -3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -3.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -4.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 -4.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -4.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 -4.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2618 -4.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5415 -3.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 -4.7142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 12 15 1 0 0 0 0 M END > (19412) 19412 > (19412) Gary W. BretonKlaus Martens > (19412) 19412 > (19412) 4.000000000000000e-002 > (19412) 2b (R=H, R'=4-ClC6H4) > (19412) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 4.7173 -2.5710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6750 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -2.9815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3138 -2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -2.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -3.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3166 -4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -3.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 -3.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -4.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8327 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 -2.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 -4.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 12 15 1 0 0 0 0 M END > (19413) 19413 > (19413) Gary W. BretonKlaus Martens > (19413) 19413 > (19413) 1.000000000000000e-001 > (19413) 2b (R=H, R'=4-MeC6H4) > (19413) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 4.7798 -2.6418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7375 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -3.0523 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3763 -2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -3.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -4.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -3.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 -4.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8952 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 -4.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -1.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 11 12 2 0 0 0 0 3 8 1 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 12 15 1 0 0 0 0 4 16 2 0 0 0 0 M END > (19414) 19414 > (19414) Gary W. BretonKlaus Martens > (19414) 19414 > (19414) 1.000000000000000e-002 > (19414) 7 > (19414) Molecules 2001, 6, 655-662 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 5.0252 -1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 -2.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2499 -1.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -1.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -1.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -1.7478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4879 -1.7524 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8993 -2.4675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9016 -1.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 9 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 8 9 1 0 0 0 0 16 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 19 21 2 0 0 0 0 20 1 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 4 22 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > (19415) 19415 > (19415) Jaromir Kavalek > (19415) 19415 > (19415) 1.000000000000000e-001 > (19415) 1 > (19415) Molecules $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 8.0502 -3.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -4.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2784 -4.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6946 -3.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2790 -2.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4586 -2.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -3.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -1.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -2.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 7 8 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 8 9 1 0 0 0 0 14 16 1 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 9 10 2 0 0 0 0 17 18 1 0 0 0 0 2 3 1 0 0 0 0 17 19 2 0 0 0 0 18 1 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 M END > (19416) 19416 > (19416) Jaromir Kavalek > (19416) 19416 > (19416) 1.000000000000000e-001 > (19416) 2 > (19416) Molecules $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 2.2499 -3.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 -1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -2.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 -3.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -1.8647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -3.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 -5.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6098 -5.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0225 -4.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -4.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 6 1 1 0 0 0 0 11 12 1 0 0 0 0 3 7 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 7 8 2 0 0 0 0 14 15 2 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (19417) 19417 > (19417) Jaromir Kavalek > (19417) 19417 > (19417) 1.000000000000000e-001 > (19417) 3 > (19417) Molecules $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 5.6000 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -2.3500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7667 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 -3.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -4.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7562 -4.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -4.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -1.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -1.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 -1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2577 -3.7874 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0833 -3.7833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -4.5081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -4.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 6 7 1 0 0 0 0 1 13 2 0 0 0 0 3 4 2 0 0 0 0 12 14 1 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 8 3 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 2 9 1 0 0 0 0 15 18 1 0 0 0 0 M END > (19418) 19418 > (19418) Jaromir Kavalek > (19418) 19418 > (19418) 1.000000000000000e-001 > (19418) 4 > (19418) Molecules $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 1.0417 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -0.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2083 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -1.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 0.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -1.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -1.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -1.1427 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -0.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -1.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 1.5820 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 1 6 1 0 0 0 0 11 12 1 0 0 0 0 1 7 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 8 1 0 0 0 0 11 14 1 0 0 0 0 2 4 1 0 0 0 0 5 15 2 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 16 17 2 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 2 3 1 0 0 0 0 18 19 2 0 0 0 0 19 5 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 1 2 1 0 0 0 0 16 21 1 0 0 0 0 M END > (19419) 19419 > (19419) Jaromir Kavalek > (19419) 19419 > (19419) 1.000000000000000e-001 > (19419) 5 > (19419) Molecules $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 5.3000 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -3.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4708 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -3.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -2.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -3.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9493 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1782 -3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -2.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 -3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -4.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 -1.2115 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8289 -0.4974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5907 -1.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 -2.5075 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 8 1 0 0 0 0 2 4 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 8 9 2 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 18 5 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 1 2 1 0 0 0 0 10 11 2 0 0 0 0 1 6 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 15 20 1 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 M CHG 2 20 1 21 -1 M END > (19420) 19420 > (19420) Jaromir Kavalek > (19420) 19420 > (19420) 1.000000000000000e-001 > (19420) 6 > (19420) Molecules $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 5.3000 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -3.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4708 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7047 -3.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7119 -2.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -3.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9493 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1782 -3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -2.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6537 -3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -4.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -1.2180 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 -2.5038 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9851 -2.4933 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7386 -1.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 1 7 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 8 1 0 0 0 0 2 4 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 8 9 2 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 18 5 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 1 2 1 0 0 0 0 15 20 1 0 0 0 0 10 11 2 0 0 0 0 1 6 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 12 21 1 0 0 0 0 M CHG 2 21 1 22 -1 M END > (19421) 19421 > (19421) Jaromir Kavalek > (19421) 19421 > (19421) 1.000000000000000e-001 > (19421) 7 > (19421) Molecules $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 4.8750 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -2.8125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0458 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -2.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -3.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2869 -2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -3.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5243 -4.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3490 -4.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 -3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3308 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5076 -2.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -3.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -3.5017 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9998 -4.2114 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9834 -2.7825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -4.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -5.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -4.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -4.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 8 1 0 0 0 0 2 4 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 8 9 2 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 18 5 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 1 2 1 0 0 0 0 10 11 2 0 0 0 0 1 6 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 11 20 1 0 0 0 0 3 23 2 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 1 7 2 0 0 0 0 24 25 2 0 0 0 0 12 13 2 0 0 0 0 25 26 1 0 0 0 0 13 8 1 0 0 0 0 26 27 2 0 0 0 0 27 3 1 0 0 0 0 M CHG 2 20 1 21 -1 M END > (19422) 19422 > (19422) Jaromir Kavalek > (19422) 19422 > (19422) 1.000000000000000e-001 > (19422) 8 > (19422) Molecules $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 0.0944 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5204 -1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -2.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 -0.9359 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2397 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 -2.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 4 1 1 0 0 0 0 8 17 2 0 0 0 0 M END > (19423) 19423 > (19423) Jaromir Kavalek > (19423) 19423 > (19423) 1.000000000000000e-001 > (19423) 9 > (19423) Molecules $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 5.2167 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3875 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 -2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -3.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -2.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 -3.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 -4.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 -3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6725 -3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8493 -3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -2.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 -4.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -1.2180 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 1 7 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 6 8 1 0 0 0 0 2 4 1 0 0 0 0 5 14 2 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 15 16 2 0 0 0 0 8 9 2 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 18 5 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 1 2 1 0 0 0 0 15 20 1 0 0 0 0 10 11 2 0 0 0 0 1 6 1 0 0 0 0 M END > (19424) 19424 > (19424) Jaromir Kavalek > (19424) 19424 > (19424) 1.000000000000000e-001 > (19424) 10 > (19424) Molecules $$$$ -ISIS- 11220416162D 12 11 0 0 0 0 0 0 0 0999 V2000 8.0958 -3.0042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 -1.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -2.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -3.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -3.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -3.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -2.4995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > (19425) 19425 > (19425) Jaromir Kavalek > (19425) 19425 > (19425) 1.000000000000000e-001 > (19425) 11 > (19425) Molecules $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 4.2159 -2.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -1.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -2.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -3.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -2.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -2.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 -2.9665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -1.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 -2.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 -3.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4968 -0.9960 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -4.3133 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7887 -4.7295 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2260 -4.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 6 1 1 0 0 0 0 11 12 1 0 0 0 0 8 1 1 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 5 14 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > (19426) 19426 > (19426) Jaromir Kavalek > (19426) 19426 > (19426) 1.000000000000000e-001 > (19426) 12 > (19426) Molecules $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 1.5701 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -1.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -0.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 0.3165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8702 -1.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 0.8456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0788 0.3338 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9037 0.3444 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6572 1.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -2.4550 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1512 -2.8711 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5802 -2.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 0.0191 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5691 0.8441 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2822 -0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 11 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 2 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 4 5 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 15 18 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 5 21 1 0 0 0 0 14 15 1 0 0 0 0 7 10 2 0 0 0 0 15 16 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 3 24 1 0 0 0 0 M CHG 6 18 1 19 -1 21 1 22 -1 24 1 25 -1 M END > (19427) 19427 > (19427) Jaromir Kavalek > (19427) 19427 > (19427) 1.000000000000000e-001 > (19427) 13 > (19427) Molecules $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 0.4284 -0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -1.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -0.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 1.0165 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 0.5047 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7912 0.5152 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5363 1.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -2.3008 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9946 -2.7170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4385 -2.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 11 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 2 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 4 5 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 15 18 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 5 21 1 0 0 0 0 14 15 1 0 0 0 0 7 10 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 4 18 1 19 -1 21 1 22 -1 M END > (19428) 19428 > (19428) Jaromir Kavalek > (19428) 19428 > (19428) 1.000000000000000e-001 > (19428) 14 > (19428) Molecules $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.0242 -2.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -2.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 -3.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 -3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0922 -3.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 -1.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 -3.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 -3.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5782 -3.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1517 -2.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 -2.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -1.0835 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -4.4008 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6012 -4.8170 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0343 -4.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 11 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 2 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 4 5 1 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 5 18 1 0 0 0 0 14 15 1 0 0 0 0 7 10 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 18 1 19 -1 M END > (19429) 19429 > (19429) Jaromir Kavalek > (19429) 19429 > (19429) 1.000000000000000e-001 > (19429) 15 > (19429) Molecules $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 5.1583 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -2.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 -3.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -2.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6323 -4.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 -2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -2.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -3.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8615 -3.5551 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 1 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 7 1 0 0 0 0 2 3 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 4 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 1 5 1 0 0 0 0 10 19 1 0 0 0 0 M END > (19430) 19430 > (19430) Jaromir Kavalek > (19430) 19430 > (19430) 1.000000000000000e-001 > (19430) 16 > (19430) Molecules $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.1583 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -2.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -2.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 -3.5832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -2.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3862 -3.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6323 -4.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0365 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 -2.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -2.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -2.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 -2.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -3.7016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 1 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 7 1 0 0 0 0 2 3 1 0 0 0 0 4 13 2 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 4 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 1 5 1 0 0 0 0 M END > (19431) 19431 > (19431) Jaromir Kavalek > (19431) 19431 > (19431) 1.000000000000000e-001 > (19431) 17 > (19431) Molecules $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 3.1027 -3.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -3.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -4.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -2.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -3.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2457 -4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 -3.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -3.0401 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2481 -2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 -2.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6816 -4.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -2.6293 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3 6 2 0 0 0 0 1 2 2 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 8 12 2 0 0 0 0 2 3 1 0 0 0 0 1 13 1 0 0 0 0 M END > (19432) 19432 > (19432) Jaromir Kavalek > (19432) 19432 > (19432) 1.000000000000000e-001 > (19432) 18 > (19432) Molecules $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 3.5742 -2.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -1.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -3.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -2.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 -1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6992 -2.2207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -1.8134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 1 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 10 2 0 0 0 0 12 13 1 0 0 0 0 12 11 1 0 0 0 0 3 14 1 0 0 0 0 M END > (19433) 19433 > (19433) Jaromir Kavalek > (19433) 19433 > (19433) 1.000000000000000e-001 > (19433) 19 > (19433) Molecules $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 7.2669 -3.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -2.4872 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5339 -2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 -3.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -1.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -3.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -3.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 -3.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 2 10 2 0 0 0 0 4 6 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 2 12 1 0 0 0 0 6 7 1 0 0 0 0 12 13 2 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 14 15 2 0 0 0 0 3 5 1 0 0 0 0 15 16 1 0 0 0 0 7 9 2 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (19434) 19434 > (19434) Jaromir Kavalek > (19434) 19434 > (19434) 1.000000000000000e-001 > (19434) 20 > (19434) Molecules $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0039 -1.2481 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7164 -1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -1.1105 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9950 -0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 5 1 1 0 0 0 0 1 11 1 0 0 0 0 M END > (19435) 19435 > (19435) Mauricio Gomes Constantino > (19435) liq. > (19435) 19435 > (19435) 2.500000000000000e-001 > (19435) 4 > (19435) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2167 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9287 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 0.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9287 0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 1 6 1 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 5 10 1 0 0 0 0 3 4 1 0 0 0 0 6 11 2 0 0 0 0 M END > (19436) 19436 > (19436) Mauricio Gomes Constantino > (19436) 88-89 > (19436) 19436 > (19436) 1.500000000000000e-001 > (19436) 5 > (19436) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 8 8 0 0 0 0 0 0 0 0999 V2000 3.9917 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -3.6833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4240 -2.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7079 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -4.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -2.4444 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 1 2 1 0 0 0 0 5 8 1 1 0 0 0 M END > (19437) 19437 > (19437) Mauricio Gomes Constantino > (19437) liq. > (19437) 19437 > (19437) 1.600000000000000e-002 > (19437) 6 > (19437) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9917 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -3.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4240 -2.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7079 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -3.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -2.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 -2.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -1.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 1 2 1 0 0 0 0 5 8 1 1 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 M END > (19438) 19438 > (19438) Mauricio Gomes Constantino > (19438) liq. > (19438) 19438 > (19438) 4.800000000000000e-002 > (19438) 7 > (19438) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 9 9 0 0 0 0 0 0 0 0999 V2000 0.6250 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -0.8833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0490 -0.0583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3370 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -1.0958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 1 0 0 0 1 2 1 0 0 0 0 5 8 1 6 0 0 0 1 6 1 0 0 0 0 4 9 1 6 0 0 0 M END > (19439) 19439 > (19439) Mauricio Gomes Constantino > (19439) liq > (19439) 19439 > (19439) 3.600000000000000e-002 > (19439) 8 > (19439) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 9 9 0 0 0 0 0 0 0 0999 V2000 3.9500 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -3.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3782 -2.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6620 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 1 0 0 0 1 2 1 0 0 0 0 5 8 1 6 0 0 0 1 6 1 0 0 0 0 4 9 1 6 0 0 0 M END > (19440) 19440 > (19440) Mauricio Gomes Constantino > (19440) 19440 > (19440) 1.000000000000000e-003 > (19440) 9 > (19440) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 3.9958 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -3.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4240 -2.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7079 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -4.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -2.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 7 1 1 0 0 0 1 2 1 0 0 0 0 5 8 1 6 0 0 0 1 6 1 0 0 0 0 4 9 1 6 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 10 12 2 0 0 0 0 M END > (19441) 19441 > (19441) Mauricio Gomes Constantino > (19441) 19441 > (19441) 5.000000000000000e-002 > (19441) 10 > (19441) Molecules 2001, 6, 770-776 $$$$ -ISIS- 11220416162D 25 25 0 0 0 0 0 0 0 0999 V2000 4.7920 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 1.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5129 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.1958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 1.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -1.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0802 -0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 2.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9459 2.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 3.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 2.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 3.7208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 3 4 1 0 0 0 0 12 13 1 0 0 0 0 2 3 2 0 0 0 0 13 14 2 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 1 1 0 0 0 0 3 8 1 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 2 0 0 0 0 18 20 1 0 0 0 0 7 10 2 0 0 0 0 19 21 1 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 1 0 0 0 0 11 1 1 0 0 0 0 23 24 1 0 0 0 0 6 2 1 0 0 0 0 M END > (19442) 19442 > (19442) Wolfgang Holzer > (19442) 19442 > (19442) 1.000000000000000e-001 > (19442) 2.HCl > (19442) Molecules 2001, 6, 796-802 $$$$ s1140.mol -ISIS- 11220416162D 34 37 0 0 0 0 0 0 0 0999 V2000 0.9583 -4.8510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9583 -3.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2708 -5.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -4.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -3.3458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2708 -2.5958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8698 -2.5958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8698 -1.0854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5625 -0.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -3.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -0.6270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9583 -1.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -3.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 0.8886 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0781 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 0.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0208 0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0052 -1.0854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.7344 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6094 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -2.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -5.8406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9583 -6.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -1.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -3.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -2.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4791 -3.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -5.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -7.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -7.0385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 1 0 0 0 8 15 1 1 0 0 0 7 16 1 6 0 0 0 13 17 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 6 0 0 0 5 28 1 6 0 0 0 6 28 1 6 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 1 0 0 0 26 34 1 6 0 0 0 M END > (19443) 19443 > (19443) Mourad Daoubi > (19443) 19443 > (19443) 5.000000000000000e-002 > (19443) http://www.mdpi.org/molbank/m0221.htm $$$$ s1141.mol -ISIS- 11220416162D 42 46 0 0 0 0 0 0 0 0999 V2000 -0.7761 -2.4281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7761 -1.3406 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1719 -2.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -2.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.3406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1719 -0.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0698 -0.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0698 0.2771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1260 0.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 0.6063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7761 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 1.7042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9500 2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 2.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 1.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 0.2771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2812 0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -3.7584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -2.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4584 -1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -3.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 -3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 0.6063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 0.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 1.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 3.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4395 3.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 1 0 0 0 8 15 1 1 0 0 0 7 16 1 6 0 0 0 13 17 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 1 6 0 0 0 5 26 1 6 0 0 0 6 26 1 6 0 0 0 1 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 6 0 0 0 27 30 1 1 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 37 42 1 0 0 0 0 M END > (19444) 19444 > (19444) Mourad Daoubi > (19444) 19444 > (19444) 5.000000000000000e-001 > (19444) http://www.mdpi.org/molbank/m0222.htm $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.1875 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -2.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2365 -1.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2365 -0.7792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5245 -0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5292 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 -2.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -0.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -1.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 M END > (19445) 19445 > (19445) Tao Jiang > (19445) 19445 > (19445) 2.000000000000000e-001 > (19445) A1 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 2.6458 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -3.9250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0782 -3.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0782 -2.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3620 -2.2667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3667 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 -3.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -4.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -2.6879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9498 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -2.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9339 -1.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 -3.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9537 -3.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > (19446) 19446 > (19446) Tao Jiang > (19446) 19446 > (19446) 2.000000000000000e-001 > (19446) A2 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4679 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1878 -4.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 -4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 -3.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 -3.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 3 7 1 0 0 0 0 7 6 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 1 6 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 4 9 1 0 0 0 0 15 16 2 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 8 10 2 0 0 0 0 17 18 2 0 0 0 0 3 4 1 0 0 0 0 18 19 1 0 0 0 0 9 11 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (19447) 19447 > (19447) Tao Jiang > (19447) 19447 > (19447) 2.000000000000000e-001 > (19447) A3 $$$$ -ISIS- 11220416162D 23 26 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4730 -3.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4781 -4.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1954 -4.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9090 -4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9003 -3.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 19 2 0 0 0 0 3 7 1 0 0 0 0 7 6 1 0 0 0 0 18 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 1 6 1 0 0 0 0 9 17 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 2 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 9 11 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 M END > (19448) 19448 > (19448) Tao Jiang > (19448) 19448 > (19448) 2.000000000000000e-001 > (19448) A4 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8915 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6097 -2.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8840 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 16 20 1 0 0 0 0 4 9 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 20 22 1 0 0 0 0 M END > (19449) 19449 > (19449) Tao Jiang > (19449) 19449 > (19449) 2.000000000000000e-001 > (19449) A5 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 -4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7620 -4.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1909 -4.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 14 20 1 0 0 0 0 4 9 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 20 22 2 0 0 0 0 M END > (19450) 19450 > (19450) Tao Jiang > (19450) 19450 > (19450) 2.000000000000000e-001 > (19450) A6 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8915 -1.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 16 20 1 0 0 0 0 M END > (19451) 19451 > (19451) Tao Jiang > (19451) 19451 > (19451) 2.000000000000000e-001 > (19451) A7 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9032 -3.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 15 20 1 0 0 0 0 M END > (19452) 19452 > (19452) Tao Jiang > (19452) 19452 > (19452) 2.000000000000000e-001 > (19452) A8 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > (19453) 19453 > (19453) Tao Jiang > (19453) 19453 > (19453) 2.000000000000000e-001 > (19453) A9 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 3.1667 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5990 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8829 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8875 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4707 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7425 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 M END > (19454) 19454 > (19454) Tao Jiang > (19454) 19454 > (19454) 2.000000000000000e-001 > (19454) B1 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 -4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > (19455) 19455 > (19455) Tao Jiang > (19455) 19455 > (19455) 2.000000000000000e-001 > (19455) B2 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6670 -4.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 -4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3694 -3.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 -3.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 3 7 1 0 0 0 0 7 6 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 1 6 1 0 0 0 0 9 14 1 0 0 0 0 1 15 1 0 0 0 0 4 9 1 0 0 0 0 2 16 1 0 0 0 0 13 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 2 0 0 0 0 8 10 2 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 11 2 0 0 0 0 20 21 1 0 0 0 0 4 5 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (19456) 19456 > (19456) Tao Jiang > (19456) 19456 > (19456) 2.000000000000000e-001 > (19456) B3 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9521 -3.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -4.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 -4.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 -4.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3795 -3.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 3 7 1 0 0 0 0 7 6 1 0 0 0 0 20 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 1 6 1 0 0 0 0 9 17 1 0 0 0 0 1 18 1 0 0 0 0 4 9 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 8 10 2 0 0 0 0 21 22 1 0 0 0 0 3 4 1 0 0 0 0 22 23 2 0 0 0 0 9 11 2 0 0 0 0 23 24 1 0 0 0 0 4 5 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 M END > (19457) 19457 > (19457) Tao Jiang > (19457) 19457 > (19457) 2.000000000000000e-001 > (19457) B4 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0889 -2.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3632 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 16 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 8 10 2 0 0 0 0 22 24 1 0 0 0 0 M END > (19458) 19458 > (19458) Tao Jiang > (19458) 19458 > (19458) 2.000000000000000e-001 > (19458) B5 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 -4.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 -4.8014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6700 -4.7948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 14 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 8 10 2 0 0 0 0 22 24 1 0 0 0 0 M END > (19459) 19459 > (19459) Tao Jiang > (19459) 19459 > (19459) 2.000000000000000e-001 > (19459) B6 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -1.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > (19460) 19460 > (19460) Tao Jiang > (19460) 19460 > (19460) 2.000000000000000e-001 > (19460) B7 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3823 -3.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > (19461) 19461 > (19461) Tao Jiang > (19461) 19461 > (19461) 2.000000000000000e-001 > (19461) B8 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6458 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -4.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0782 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3620 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 -3.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 -3.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -2.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -2.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5122 -4.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -3.1569 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -4.8103 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.9537 -4.3856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 2 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 1 6 1 0 0 0 0 9 19 1 0 0 0 0 1 20 1 0 0 0 0 4 9 1 0 0 0 0 2 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > (19462) 19462 > (19462) Tao Jiang > (19462) 19462 > (19462) 2.000000000000000e-001 > (19462) B9 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 1.3444 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 1.3003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 0.4814 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2006 0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -2.0027 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6298 0.4749 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6354 1.3010 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0788 0.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -2.4180 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7717 -2.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 1 12 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 M CHG 4 11 1 12 1 13 -1 15 -1 M END > (19463) 19463 > (19463) Katerina Dudova > (19463) 19463 > (19463) 1.000000000000000e-001 > (19463) 0 > (19463) Molecules, $$$$ -ISIS- 11220416162D 19 19 0 0 0 0 0 0 0 0999 V2000 4.9736 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 -3.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2590 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2646 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5504 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4009 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -1.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 1 10 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19464) 19464 > (19464) Katerina Dudova > (19464) 19464 > (19464) 1.000000000000000e-001 > (19464) 1 $$$$ -ISIS- 11220416162D 21 21 0 0 0 0 0 0 0 0999 V2000 4.9819 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9807 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 -3.5853 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6954 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2673 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2729 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5587 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4092 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -1.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8248 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 -2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 1 10 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 8 20 1 0 0 0 0 2 3 1 0 0 0 0 8 21 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19465) 19465 > (19465) Katerina Dudova > (19465) 19465 > (19465) 1.000000000000000e-001 > (19465) 2 $$$$ -ISIS- 11220416162D 19 19 0 0 0 0 0 0 0 0999 V2000 6.3681 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3693 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -3.5853 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0827 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0771 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7913 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9408 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -1.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6707 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 1 10 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19466) 19466 > (19466) Katerina Dudova > (19466) 19466 > (19466) 1.000000000000000e-001 > (19466) 3 $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 6.3723 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -3.5853 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6588 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0868 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0813 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7954 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3739 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9450 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -2.7620 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5126 -3.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -1.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0867 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7985 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 -0.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5060 -0.2733 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2246 -0.6778 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5017 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 14 2 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 3 9 1 0 0 0 0 7 17 1 0 0 0 0 5 6 2 0 0 0 0 17 18 1 0 0 0 0 1 10 1 0 0 0 0 18 19 2 0 0 0 0 6 1 1 0 0 0 0 19 20 1 0 0 0 0 1 2 2 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 10 12 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 6 7 1 0 0 0 0 21 24 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M CHG 8 8 1 9 1 10 1 11 -1 13 -1 15 -1 24 1 25 -1 M END > (19467) 19467 > (19467) Katerina Dudova > (19467) 19467 > (19467) 1.000000000000000e-001 > (19467) 4 $$$$ -ISIS- 11220416162D 21 21 0 0 0 0 0 0 0 0999 V2000 6.7348 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7359 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0211 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 -3.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4493 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4438 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1579 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7364 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3075 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -1.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5977 -2.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 10 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 8 20 2 0 0 0 0 2 3 1 0 0 0 0 8 21 1 0 0 0 0 3 9 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19468) 19468 > (19468) Katerina Dudova > (19468) 19468 > (19468) 1.000000000000000e-001 > (19468) 5 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 6.3931 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -3.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1077 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1021 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8163 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9658 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -2.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 8 17 2 0 0 0 0 2 3 1 0 0 0 0 8 18 1 0 0 0 0 3 9 1 0 0 0 0 16 19 2 0 0 0 0 5 6 2 0 0 0 0 19 20 1 0 0 0 0 1 10 1 0 0 0 0 20 21 2 0 0 0 0 6 1 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19469) 19469 > (19469) Katerina Dudova > (19469) 19469 > (19469) 1.000000000000000e-001 > (19469) 6 $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 6.3931 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -5.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -3.3705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -6.6735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1077 -4.1960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1021 -3.3698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8163 -4.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -7.0888 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9658 -7.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -3.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 0.3456 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7076 0.7554 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2786 0.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 8 17 2 0 0 0 0 2 3 1 0 0 0 0 8 18 1 0 0 0 0 3 9 1 0 0 0 0 16 19 2 0 0 0 0 5 6 2 0 0 0 0 19 20 1 0 0 0 0 1 10 1 0 0 0 0 20 21 2 0 0 0 0 6 1 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 6 9 1 10 1 11 -1 13 -1 24 1 25 -1 M END > (19470) 19470 > (19470) Katerina Dudova > (19470) 19470 > (19470) 1.000000000000000e-001 > (19470) 7 $$$$ -ISIS- 11220416162D 27 28 0 0 0 0 0 0 0 0999 V2000 6.3931 -5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -6.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -6.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -6.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -5.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -4.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -4.1289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -4.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -7.4319 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1077 -4.9543 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1021 -4.1282 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8163 -5.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -7.8472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9658 -7.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -4.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -5.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -2.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -1.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -2.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -0.4127 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7076 -0.0029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2786 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -4.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 8 17 2 0 0 0 0 2 3 1 0 0 0 0 8 18 1 0 0 0 0 3 9 1 0 0 0 0 16 19 2 0 0 0 0 5 6 2 0 0 0 0 19 20 1 0 0 0 0 1 10 1 0 0 0 0 20 21 2 0 0 0 0 6 1 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 21 24 1 0 0 0 0 18 27 1 0 0 0 0 M CHG 6 9 1 10 1 11 -1 13 -1 24 1 25 -1 M END > (19471) 19471 > (19471) Katerina Dudova > (19471) 19471 > (19471) 1.000000000000000e-001 > (19471) 8 $$$$ -ISIS- 11220416162D 22 22 0 0 0 0 0 0 0 0999 V2000 6.3931 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -5.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -2.7664 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -3.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -6.0694 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1077 -3.5918 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1021 -2.7657 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8163 -4.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -6.4847 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9658 -6.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -1.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6957 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -2.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -3.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 -4.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 10 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 8 20 2 0 0 0 0 2 3 1 0 0 0 0 8 21 1 0 0 0 0 3 9 1 0 0 0 0 21 22 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19472) 19472 > (19472) Katerina Dudova > (19472) 19472 > (19472) 1.000000000000000e-001 > (19472) 9 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 6.3931 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -5.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -3.3705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 -6.6735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1077 -4.1960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1021 -3.3698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8163 -4.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -7.0888 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9658 -7.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -3.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5369 -4.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -4.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 8 17 2 0 0 0 0 2 3 1 0 0 0 0 8 18 1 0 0 0 0 3 9 1 0 0 0 0 16 19 2 0 0 0 0 5 6 2 0 0 0 0 19 20 1 0 0 0 0 1 10 1 0 0 0 0 20 21 2 0 0 0 0 6 1 1 0 0 0 0 21 22 1 0 0 0 0 1 2 2 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 18 24 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19473) 19473 > (19473) Katerina Dudova > (19473) 19473 > (19473) 1.000000000000000e-001 > (19473) 10 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 4.9569 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -5.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -5.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -3.3705 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0971 -4.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -6.6735 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2423 -4.1960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2479 -3.3698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5337 -4.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -7.0888 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3842 -7.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 -3.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8131 -4.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -2.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -1.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0393 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 8 15 2 0 0 0 0 2 3 1 0 0 0 0 8 16 1 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 1 10 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 15 7 1 0 0 0 0 15 17 1 0 0 0 0 10 11 1 0 0 0 0 17 18 2 0 0 0 0 10 12 2 0 0 0 0 17 19 1 0 0 0 0 6 7 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 4 9 1 10 1 11 -1 13 -1 M END > (19474) 19474 > (19474) Katerina Dudova > (19474) 19474 > (19474) 1.000000000000000e-001 > (19474) 11 $$$$ -ISIS- 11220416162D 31 34 0 0 0 0 0 0 0 0999 V2000 3.0204 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -1.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 0.1951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4452 -0.6253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2222 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7131 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 0.4385 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3083 -1.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3083 -1.0297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8195 -0.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -2.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -2.3446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1847 -1.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 1.2198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3135 1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 1.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8576 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2108 0.3017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0199 0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 -0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -3.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 2 4 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 12 1 0 0 0 0 17 18 1 0 0 0 0 3 4 1 0 0 0 0 16 19 2 0 0 0 0 11 20 1 0 0 0 0 13 3 1 0 0 0 0 20 21 1 0 0 0 0 12 1 1 0 0 0 0 20 22 1 0 0 0 0 8 9 1 0 0 0 0 21 23 1 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 11 7 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 25 27 1 0 0 0 0 1 2 1 0 0 0 0 7 28 1 1 0 0 0 3 6 2 0 0 0 0 13 29 1 1 0 0 0 4 8 1 0 0 0 0 8 30 1 6 0 0 0 7 5 1 0 0 0 0 18 31 1 6 0 0 0 M END > (19475) 19475 > (19475) Mourad Daoubi > (19475) 19475 > (19475) 1.000000000000000e-001 > (19475) Article 4 > (19475) Molbank $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 1.1277 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -1.7735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 -0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 -0.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4132 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 0.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -0.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -1.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 4 7 1 0 0 0 0 13 15 2 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 1 0 0 0 0 2 18 1 0 0 0 0 M END > (19476) 19476 > (19476) Jean Jacques Vanden Eynde > (19476) 19476 > (19476) 5.000000000000000e+000 > (19476) 13-17-01-1 $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 4.9611 -4.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -5.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -5.6485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -3.9955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1063 -5.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -4.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -3.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 -2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -3.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -4.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -5.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 -3.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 2 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 4 7 1 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 13 15 1 0 0 0 0 5 8 1 0 0 0 0 2 16 1 0 0 0 0 6 17 1 0 0 0 0 M END > (19477) 19477 > (19477) Jean Jacques Vanden Eynde > (19477) 19477 > (19477) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 4.9611 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -4.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -5.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -3.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -3.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -5.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 2 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 4 7 1 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 13 15 1 0 0 0 0 5 8 1 0 0 0 0 2 16 1 0 0 0 0 M END > (19478) 19478 > (19478) Jean Jacques Vanden Eynde > (19478) 19478 > (19478) 1.000000000000000e+000 > (19478) 11-15-01-2 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 4.9611 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -4.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -5.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -3.5830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1063 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -5.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 -3.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 -3.1706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 9 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 2 10 1 0 0 0 0 8 11 3 0 0 0 0 4 5 2 0 0 0 0 9 12 3 0 0 0 0 2 3 1 0 0 0 0 6 13 1 0 0 0 0 M END > (19479) 19479 > (19479) Jean Jacques Vanden Eynde > (19479) 19479 > (19479) 8.000000000000000e-001 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 4.9611 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -4.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -5.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -3.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -3.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -5.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 10 11 2 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 M END > (19480) 19480 > (19480) Jean Jacques Vanden Eynde > (19480) 19480 > (19480) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 32 34 0 0 0 0 0 0 0 0999 V2000 4.9611 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -4.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -5.2360 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3912 -4.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -3.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -3.5830 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1063 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -3.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -3.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -5.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6705 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 -2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3804 -1.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -2.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6606 -0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 -6.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 -6.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9597 -7.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -7.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -7.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3885 -6.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 16 1 0 0 0 0 8 9 2 0 0 0 0 6 17 1 0 0 0 0 4 5 2 0 0 0 0 17 18 2 0 0 0 0 8 10 1 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 2 0 0 0 0 10 11 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 6 1 1 0 0 0 0 20 23 1 0 0 0 0 1 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 3 25 1 0 0 0 0 12 13 1 0 0 0 0 25 26 2 0 0 0 0 4 7 1 0 0 0 0 26 27 1 0 0 0 0 12 14 2 0 0 0 0 27 28 2 0 0 0 0 3 4 1 0 0 0 0 28 29 1 0 0 0 0 5 8 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 2 15 1 0 0 0 0 16 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > (19481) 19481 > (19481) Jean Jacques Vanden Eynde > (19481) 19481 > (19481) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 34 36 0 0 0 0 0 0 0 0999 V2000 5.0944 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -4.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -5.3027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5245 -4.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 -4.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -3.6497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2396 -5.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -3.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -4.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -2.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -2.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -4.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -5.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 -2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 -1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -1.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9412 -1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 -6.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -6.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -6.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -6.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -7.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -7.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -7.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 0.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 2 0 0 0 0 10 11 1 0 0 0 0 20 21 1 0 0 0 0 5 6 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 6 1 1 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 4 7 1 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 2 15 1 0 0 0 0 16 23 1 0 0 0 0 11 24 1 0 0 0 0 3 25 1 0 0 0 0 13 16 1 0 0 0 0 25 26 1 0 0 0 0 8 9 2 0 0 0 0 26 27 2 0 0 0 0 6 17 1 0 0 0 0 27 28 1 0 0 0 0 4 5 2 0 0 0 0 28 29 2 0 0 0 0 17 18 2 0 0 0 0 29 30 1 0 0 0 0 8 10 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 20 32 1 0 0 0 0 18 19 1 0 0 0 0 32 33 1 0 0 0 0 2 3 1 0 0 0 0 33 34 1 0 0 0 0 M END > (19482) 19482 > (19482) Jean Jacques Vanden Eynde > (19482) 19482 > (19482) 1.200000000000000e+000 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.0944 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -5.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -5.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -5.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -4.0622 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2396 -5.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -3.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5158 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5137 -2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -1.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -3.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 -4.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9497 -3.6421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 4 5 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 15 16 3 0 0 0 0 1 15 1 0 0 0 0 12 13 1 0 0 0 0 5 6 1 0 0 0 0 17 18 3 0 0 0 0 5 17 1 0 0 0 0 M END > (19483) 19483 > (19483) Jean Jacques Vanden Eynde > (19483) 19483 > (19483) 3.000000000000000e-001 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 4.9652 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -5.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -5.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -4.1955 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1105 -5.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -5.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.3705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9583 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -4.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -3.7831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -4.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8206 -3.7755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3865 -2.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 4 5 2 0 0 0 0 2 3 1 0 0 0 0 11 12 3 0 0 0 0 1 11 1 0 0 0 0 5 6 1 0 0 0 0 13 14 3 0 0 0 0 5 13 1 0 0 0 0 9 15 1 0 0 0 0 M END > (19484) 19484 > (19484) Jean Jacques Vanden Eynde > (19484) 19484 > (19484) 5.000000000000000e-001 > (19484) 12-15-03-1 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 5.0944 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -5.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -5.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -5.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -4.0622 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2396 -5.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -4.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -4.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 -3.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -2.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -4.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -3.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -4.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -5.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -3.2372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3678 -2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9412 -1.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -2.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 -1.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -2.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 4 7 1 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 2 15 1 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 8 9 2 0 0 0 0 6 17 1 0 0 0 0 4 5 2 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 17 20 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 12 1 0 0 0 0 17 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > (19485) 19485 > (19485) Jean Jacques Vanden Eynde > (19485) 19485 > (19485) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 23 23 0 0 0 0 0 0 0 0999 V2000 5.0944 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -5.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -5.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 -4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -4.1914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2396 -5.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -4.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 -3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -2.9451 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3798 -4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -3.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -3.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8038 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9412 -2.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 -3.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -3.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5250 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 2 15 1 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 8 9 2 0 0 0 0 6 17 1 0 0 0 0 4 5 2 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 12 1 0 0 0 0 16 20 1 0 0 0 0 1 2 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 16 22 1 0 0 0 0 4 7 1 0 0 0 0 11 23 1 0 0 0 0 M END > (19486) 19486 > (19486) Jean Jacques Vanden Eynde > (19486) 19486 > (19486) 6.000000000000000e-001 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 4.9611 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -4.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -5.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -4.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -3.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -3.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -5.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -3.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -3.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -3.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -5.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 10 11 2 0 0 0 0 3 4 2 0 0 0 0 5 8 1 0 0 0 0 2 12 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 10 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 8 14 1 0 0 0 0 M END > (19487) 19487 > (19487) Jean Jacques Vanden Eynde > (19487) 19487 > (19487) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 21 21 0 0 0 0 0 0 0 0999 V2000 5.0944 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -5.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8081 -5.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5216 -4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -4.1914 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2396 -5.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2346 -4.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -4.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2314 -3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -2.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 -4.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 -3.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -4.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -3.3664 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3678 -2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9412 -2.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 -2.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 4 7 1 0 0 0 0 12 14 2 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 2 15 1 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 8 9 2 0 0 0 0 6 17 1 0 0 0 0 4 5 2 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 17 20 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 1 12 1 0 0 0 0 17 21 1 0 0 0 0 M END > (19488) 19488 > (19488) Jean Jacques Vanden Eynde > (19488) 19488 > (19488) 3.000000000000000e+000 > (19488) 16-25-01-1 $$$$ -ISIS- 11220416162D 20 23 0 0 0 0 0 0 0 0999 V2000 -0.2473 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -1.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -0.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 0.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.9708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8721 0.1564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7440 0.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 1.5633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0582 1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 1.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 1 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 9 15 1 6 0 0 0 3 4 2 0 0 0 0 13 16 1 1 0 0 0 6 8 1 0 0 0 0 10 17 1 6 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 4 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 18 20 1 0 0 0 0 M END > (19489) 19489 > (19489) Ulrich Jordis > (19489) 19489 > (19489) 3.000000000000000e-002 > (19489) MT288 > (19489) Molecules, 2001, 6, M272 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.6223 0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 -0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 0.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -0.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -0.8072 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 0.8590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2445 0.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.8018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 2.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 1.6775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 9 10 2 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 8 16 1 0 0 0 0 7 10 1 0 0 0 0 16 17 3 0 0 0 0 9 8 1 0 0 0 0 14 18 1 0 0 0 0 M END > (19490) 19490 > (19490) Ulrich Jordis > (19490) 209412-06-6 > (19490) 124-131 > (19490) 19490 > (19490) 8.300000000000001e-001 > (19490) 2 > (19490) Molecules, 2001, 6, 959-963 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 0.8361 -1.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 -0.8955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -2.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -2.5530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -0.8869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7029 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 -2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -1.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1201 -2.5476 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 0.7657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 -0.0683 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 8 16 1 0 0 0 0 7 10 1 0 0 0 0 16 17 3 0 0 0 0 9 8 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 5 4 2 0 0 0 0 19 20 2 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M END > (19491) 19491 > (19491) Ulrich Jordis > (19491) 209412-07-7 > (19491) 188-191 > (19491) 19491 > (19491) 3.200000000000000e-001 > (19491) 3 > (19491) Molecules, 2001, 6, 959-963 $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 4.9527 -4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 -5.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 -5.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -3.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 -4.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -5.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 -5.4447 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -3.7785 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8195 -4.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -5.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -5.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2522 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2495 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -3.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -5.4393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5305 -2.9600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -5.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -4.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -4.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -5.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -5.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -2.5410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 5 8 1 0 0 0 0 8 16 1 0 0 0 0 7 10 1 0 0 0 0 9 8 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 5 4 2 0 0 0 0 18 19 2 0 0 0 0 4 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 16 24 2 0 0 0 0 11 12 2 0 0 0 0 16 25 1 0 0 0 0 M END > (19492) 19492 > (19492) Ulrich Jordis > (19492) 209412-08-8 > (19492) 19492 > (19492) 8.000000000000000e-002 > (19492) 4 > (19492) Molecules, 2001, 6, 959-963 $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 4.9527 -3.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 -5.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -3.5789 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3800 -3.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 -5.2363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8195 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8182 -4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5343 -5.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2522 -4.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2495 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -3.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -5.2309 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5305 -2.7516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -4.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 -3.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -3.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -4.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -5.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6621 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -2.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -2.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 8 1 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 5 25 2 0 0 0 0 7 9 1 0 0 0 0 8 25 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 5 4 1 0 0 0 0 16 17 2 0 0 0 0 4 1 1 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 5 6 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 10 11 2 0 0 0 0 4 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 3 6 2 0 0 0 0 24 25 1 0 0 0 0 12 13 2 0 0 0 0 24 26 2 0 0 0 0 M END > (19493) 19493 > (19493) Ulrich Jordis > (19493) 209409-98-3 > (19493) 262-265 > (19493) 19493 > (19493) 1.050000000000000e-001 > (19493) 5 > (19493) Molecules, 2001, 6, 959-963 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.9042 -0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -0.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 0.4603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 0.4601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8051 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 10 13 1 0 0 0 0 M END > (19494) 19494 > (19494) Uno Maeorg > (19494) 19494 > (19494) 8.000000000000000e-001 > (19494) 121 > (19494) Molecules, $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8124 -4.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -4.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -4.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -3.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -4.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -4.1291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2921 -4.8436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1167 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5274 -4.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 -5.5551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -5.5586 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -3.4147 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 3 7 1 0 0 0 0 9 10 2 0 0 0 0 3 4 2 0 0 0 0 9 11 1 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 2 3 1 0 0 0 0 7 13 1 0 0 0 0 M END > (19495) 19495 > (19495) Uno Maeorg > (19495) 19495 > (19495) 1.000000000000000e+000 > (19495) 122 $$$$ -ISIS- 11220416162D 16 18 0 0 0 0 0 0 0 0999 V2000 0.7194 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 -2.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -2.4679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5896 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 -2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 1 2 2 0 0 0 0 5 4 2 0 0 0 0 8 9 2 0 0 0 0 4 1 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 3 6 2 0 0 0 0 7 14 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 3 0 0 0 0 M END > (19496) 19496 > (19496) Uno Maeorg > (19496) 19496 > (19496) 1.000000000000000e+000 > (19496) 123 $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 0.5292 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -2.8569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -2.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -3.4375 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 2.7583 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -3.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 -4.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 -5.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -5.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -3.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -5.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -5.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -4.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -3.6208 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 2 3 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 7 1 0 0 0 0 8 15 2 0 0 0 0 15 16 1 0 0 0 0 6 8 1 0 0 0 0 16 17 2 0 0 0 0 2 4 1 0 0 0 0 17 18 1 0 0 0 0 6 9 1 0 0 0 0 18 19 2 0 0 0 0 19 8 1 0 0 0 0 1 2 1 0 0 0 0 7 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 4 5 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 7 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 6 1 25 -1 M END > (19497) 19497 > (19497) Uno Maeorg > (19497) 19497 > (19497) 1.000000000000000e+000 > (19497) 124 $$$$ -ISIS- 11220416162D 11 10 0 0 0 0 0 0 0 0999 V2000 3.2167 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 3 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (19498) 19498 > (19498) Uno Maeorg > (19498) liquid > (19498) 19498 > (19498) 1.000000000000000e+000 > (19498) 125 $$$$ -ISIS- 11220416162D 20 19 0 0 0 0 0 0 0 0999 V2000 -1.1375 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3167 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7417 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4542 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 3 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 9 10 1 0 0 0 0 7 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 6 20 1 0 0 0 0 M END > (19499) 19499 > (19499) Uno Maeorg > (19499) liquid > (19499) 19499 > (19499) 1.000000000000000e+000 > (19499) 126 $$$$ -ISIS- 11220416162D 8 7 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -3.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 3 1 0 0 0 0 5 6 3 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 M END > (19500) 19500 > (19500) Uno Maeorg > (19500) liquid > (19500) 19500 > (19500) 1.000000000000000e+000 > (19500) 127 $$$$ -ISIS- 11220416162D 14 13 0 0 0 0 0 0 0 0999 V2000 0.1875 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -0.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0375 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 5 7 2 0 0 0 0 13 14 1 0 0 0 0 M END > (19501) 19501 > (19501) Uno Maeorg > (19501) liquid > (19501) 19501 > (19501) 1.000000000000000e+000 > (19501) 128 $$$$ -ISIS- 11220416162D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.7833 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -1.8958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6456 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -1.8958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0746 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > (19502) 19502 > (19502) Uno Maeorg > (19502) liquid > (19502) 19502 > (19502) 1.000000000000000e+000 > (19502) 129 $$$$ -ISIS- 11220416162D 10 9 0 0 0 0 0 0 0 0999 V2000 0.7792 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6334 -2.6085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9121 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -3.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -2.1920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0623 -2.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -1.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 1 2 1 0 0 0 0 5 7 1 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 M END > (19503) 19503 > (19503) Uno Maeorg > (19503) liquid > (19503) 19503 > (19503) 1.000000000000000e+000 > (19503) 130 $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 2.8292 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 -4.9292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5412 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -3.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2539 -4.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9668 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -3.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6913 -3.7026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4142 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -2.4616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7083 -2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 -2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8525 -3.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -5.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -4.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 12 15 1 0 0 0 0 5 9 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 1 0 0 0 9 10 1 0 0 0 0 5 20 1 1 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 5 4 1 0 0 0 0 3 22 1 6 0 0 0 5 6 1 0 0 0 0 10 23 1 6 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 24 25 1 0 0 0 0 1 4 1 0 0 0 0 24 26 2 0 0 0 0 M END > (19504) 19504 > (19504) Joaquin Altarejos > (19504) 19504 > (19504) 5.500000000000000e-002 > (19504) JCM-F $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 0.5583 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -6.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2704 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -5.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9830 -6.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6960 -6.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -6.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -4.8341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4205 -5.2609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1434 -4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -4.0199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4375 -3.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 -3.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -4.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -3.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 -4.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -6.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -5.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -5.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 12 15 1 0 0 0 0 5 9 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 1 0 0 0 9 10 1 0 0 0 0 5 20 1 1 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 5 4 1 0 0 0 0 3 22 1 6 0 0 0 5 6 1 0 0 0 0 10 23 1 6 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 24 25 2 0 0 0 0 M END > (19505) 19505 > (19505) Joaquin Altarejos > (19505) 19505 > (19505) 1.800000000000000e-001 > (19505) JCM-E $$$$ -ISIS- 11220416162D 27 28 0 0 0 0 0 0 0 0999 V2000 -2.5042 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -1.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7921 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0795 -1.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3665 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 0.1951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3580 -0.2317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0809 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 1.0092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3750 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 0.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 1.3945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 0.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 12 15 1 0 0 0 0 5 9 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 1 0 0 0 9 10 1 0 0 0 0 5 20 1 1 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 5 4 1 0 0 0 0 3 22 1 6 0 0 0 5 6 1 0 0 0 0 10 23 1 6 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 24 25 1 0 0 0 0 1 4 1 0 0 0 0 24 26 2 0 0 0 0 17 27 1 0 0 0 0 M END > (19506) 19506 > (19506) Joaquin Altarejos > (19506) 19506 > (19506) 2.900000000000000e-001 > (19506) JCM-D $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 2.8292 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 -4.9292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5412 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -3.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2539 -4.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9668 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -3.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6913 -3.7026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4142 -3.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -2.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 -2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8525 -3.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -5.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -4.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 12 15 2 0 0 0 0 5 9 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 1 0 0 0 9 10 1 0 0 0 0 5 20 1 1 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 5 4 1 0 0 0 0 3 22 1 6 0 0 0 5 6 1 0 0 0 0 10 23 1 6 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 24 25 2 0 0 0 0 M END > (19507) 19507 > (19507) Joaquin Altarejos > (19507) 19507 > (19507) 5.400000000000001e-002 > (19507) JCM-B $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 2.8292 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -5.2250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5412 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -4.0833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2539 -4.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9668 -5.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -4.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -3.6674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6913 -4.0942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4142 -3.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 -2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 -2.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -2.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8525 -3.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -6.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -5.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5993 -1.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 12 15 2 0 0 0 0 5 9 1 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 1 0 0 0 9 10 1 0 0 0 0 5 20 1 1 0 0 0 3 6 1 0 0 0 0 3 21 1 1 0 0 0 5 4 1 0 0 0 0 3 22 1 6 0 0 0 5 6 1 0 0 0 0 10 23 1 6 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 24 25 2 0 0 0 0 17 26 1 0 0 0 0 M END > (19508) 19508 > (19508) Joaquin Altarejos > (19508) 19508 > (19508) 1.900000000000000e-001 > (19508) JCM-A $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 3.5042 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -4.9292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2162 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 -3.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9289 -4.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6418 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -4.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 -3.2757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3663 -3.7026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0892 -3.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -2.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8247 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 -5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -4.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 1 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 12 15 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 10 16 1 1 0 0 0 9 10 1 0 0 0 0 5 17 1 1 0 0 0 3 6 1 0 0 0 0 3 18 1 1 0 0 0 5 4 1 0 0 0 0 3 19 1 6 0 0 0 5 6 1 0 0 0 0 10 20 1 6 0 0 0 20 21 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 21 22 2 0 0 0 0 M END > (19509) 19509 > (19509) Joaquin Altarejos > (19509) 19509 > (19509) 5.000000000000000e-002 > (19509) JCM-C $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 5.0875 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 -4.1458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7995 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 -2.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5122 -3.7375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2251 -4.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9461 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 -2.4924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9496 -2.9192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9667 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -1.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -4.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 -1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 10 13 1 1 0 0 0 9 10 1 0 0 0 0 5 14 1 1 0 0 0 3 6 1 0 0 0 0 3 15 1 1 0 0 0 5 4 1 0 0 0 0 3 16 1 6 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 11 17 2 0 0 0 0 9 12 1 1 0 0 0 17 18 1 0 0 0 0 10 18 1 6 0 0 0 11 12 1 0 0 0 0 17 19 1 0 0 0 0 M END > (19510) 19510 > (19510) Joaquin Altarejos > (19510) 19510 > (19510) 1.200000000000000e-001 > (19510) JCM-G $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.5598 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -3.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -2.2409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 -0.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -0.5893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.2292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5458 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -3.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -2.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6099 -2.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 -2.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 -1.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 9 13 1 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 14 16 2 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (19511) 19511 > (19511) S. Ostrowski > (19511) 19511 > (19511) 6.100000000000000e-002 $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.6056 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 1.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 2.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 2.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 2.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 1.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5042 1.0750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5000 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5604 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 9 13 1 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 14 16 2 0 0 0 0 7 8 2 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 13 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 5 6 2 0 0 0 0 24 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 12 7 1 0 0 0 0 26 27 1 0 0 0 0 M END > (19512) 19512 > (19512) S. Ostrowski > (19512) 19512 > (19512) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 6.1764 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -4.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -3.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 -3.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 -2.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -3.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -2.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -1.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -1.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 13 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 14 2 0 0 0 0 6 1 1 0 0 0 0 14 15 1 0 0 0 0 M END > (19513) 19513 > (19513) S. Ostrowski > (19513) 19513 > (19513) 6.600000000000000e-002 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 7.8348 -3.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 -4.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -5.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 -3.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -3.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 -3.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -3.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 -2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 -2.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 -3.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -4.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9 13 1 0 0 0 0 5 7 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 13 14 3 0 0 0 0 M END > (19514) 19514 > (19514) S. Ostrowski > (19514) 19514 > (19514) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 68 78 0 0 0 0 0 0 0 0999 V2000 1.6262 -2.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -1.4331 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8679 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4946 -1.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 -0.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -2.8252 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2530 -3.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -4.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 -3.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 -2.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -3.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -2.1208 0.0000 Zn 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 -2.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -4.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -2.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -2.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -1.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7294 -5.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -5.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -6.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -6.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 -5.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 -2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -2.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -2.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1987 -1.9175 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.6426 -2.6102 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5804 -1.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 -3.3819 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4292 -4.2042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 8.2583 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -4.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -3.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -5.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 -6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 -6.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 -6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7916 -5.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5619 -7.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 31 32 2 0 0 0 0 16 12 2 0 0 0 0 32 33 1 0 0 0 0 11 13 2 0 0 0 0 33 34 2 0 0 0 0 34 17 1 0 0 0 0 4 5 1 0 0 0 0 24 35 2 0 0 0 0 11 17 1 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 16 18 1 0 0 0 0 37 38 1 0 0 0 0 19 20 1 0 0 0 0 38 39 2 0 0 0 0 39 24 1 0 0 0 0 8 9 1 0 0 0 0 29 40 2 0 0 0 0 9 10 2 0 0 0 0 40 41 1 0 0 0 0 10 6 1 0 0 0 0 41 42 2 0 0 0 0 5 1 1 0 0 0 0 42 43 1 0 0 0 0 7 11 1 0 0 0 0 43 44 2 0 0 0 0 44 29 1 0 0 0 0 20 21 1 0 0 0 0 28 45 2 0 0 0 0 21 22 2 0 0 0 0 45 46 1 0 0 0 0 22 23 1 0 0 0 0 46 47 2 0 0 0 0 23 19 1 0 0 0 0 47 48 1 0 0 0 0 18 23 2 0 0 0 0 48 49 2 0 0 0 0 49 28 1 0 0 0 0 12 13 1 0 0 0 0 37 50 1 0 0 0 0 18 24 1 0 0 0 0 6 7 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 20 25 2 0 0 0 0 36 53 1 0 0 0 0 2 25 1 0 0 0 0 53 54 1 0 0 0 0 1 2 2 0 0 0 0 53 55 1 0 0 0 0 10 26 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 6 27 1 0 0 0 0 57 58 1 0 0 0 0 27 19 1 0 0 0 0 58 59 1 0 0 0 0 26 5 2 0 0 0 0 54 60 2 0 0 0 0 2 3 1 0 0 0 0 54 61 2 0 0 0 0 26 28 1 0 0 0 0 54 62 1 0 0 0 0 3 4 2 0 0 0 0 62 63 2 0 0 0 0 25 29 1 0 0 0 0 63 64 1 0 0 0 0 13 14 1 0 0 0 0 64 65 2 0 0 0 0 17 30 2 0 0 0 0 65 66 1 0 0 0 0 14 15 2 0 0 0 0 66 67 2 0 0 0 0 67 62 1 0 0 0 0 30 31 1 0 0 0 0 65 68 1 0 0 0 0 M CHG 2 50 1 51 -1 M END > (19515) 19515 > (19515) S. Ostrowski > (19515) 19515 > (19515) 4.000000000000000e-001 $$$$ -ISIS- 11220416162D 31 32 0 0 0 0 0 0 0 0999 V2000 1.1250 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.1667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5490 -0.3417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8370 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 0.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -2.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 -2.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -0.3500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3995 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 -1.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 -1.1881 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8311 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -2.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2400 -2.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9582 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 -1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2497 -1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -3.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -3.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 1 0 0 0 0 6 7 2 0 0 0 0 16 17 1 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 6 1 0 0 0 0 21 24 1 0 0 0 0 10 11 2 0 0 0 0 24 25 2 0 0 0 0 2 3 1 0 0 0 0 25 26 1 0 0 0 0 11 12 1 0 0 0 0 26 27 2 0 0 0 0 3 4 1 0 0 0 0 27 28 1 0 0 0 0 12 13 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 M END > (19516) 19516 > (19516) Piotr Kowalski > (19516) 19516 > (19516) 1.500000000000000e-001 > (19516) 1 > (19516) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.8250 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 0.2917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6074 1.1208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1088 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 2.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 1.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4703 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 0.2702 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9103 1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -0.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 -1.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 0.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 9 16 1 0 0 0 0 6 7 2 0 0 0 0 16 17 1 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 6 1 0 0 0 0 21 24 1 0 0 0 0 10 11 2 0 0 0 0 24 25 2 0 0 0 0 2 3 1 0 0 0 0 25 26 1 0 0 0 0 11 12 1 0 0 0 0 26 27 2 0 0 0 0 3 4 1 0 0 0 0 27 28 1 0 0 0 0 12 13 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 M END > (19517) 19517 > (19517) Piotr Kowalski > (19517) 19517 > (19517) 2 > (19517) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 32 33 0 0 0 0 0 0 0 0999 V2000 5.3292 -6.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -6.1917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.6125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5217 -3.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 -3.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9573 -3.4547 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9617 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 -2.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6732 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -4.7052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 -5.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1013 -4.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 -3.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3886 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -3.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8365 -2.6083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1204 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 -3.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -4.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -5.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -4.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 3 4 1 0 0 0 0 17 22 2 0 0 0 0 10 11 1 0 0 0 0 19 23 1 0 0 0 0 18 24 1 0 0 0 0 11 12 2 0 0 0 0 24 25 2 0 0 0 0 3 8 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 4 5 1 0 0 0 0 27 28 1 0 0 0 0 13 14 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 14 9 1 0 0 0 0 23 30 1 0 0 0 0 15 16 2 0 0 0 0 30 31 1 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 32 3 1 0 0 0 0 M END > (19518) 19518 > (19518) Piotr Kowalski > (19518) 19518 > (19518) 1.500000000000000e-001 > (19518) 3 > (19518) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 38 38 0 0 0 0 0 0 0 0999 V2000 5.9625 -6.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -6.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -2.6167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1551 -3.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8684 -3.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5907 -3.4589 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5951 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 -2.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3065 -3.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2973 -4.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0123 -5.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7347 -4.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7376 -3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0220 -3.4677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -3.4417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4699 -2.6125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7537 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -3.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -4.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -5.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6209 -4.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 -3.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -2.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -3.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -3.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5917 -6.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -6.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 8 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 15 20 2 0 0 0 0 6 9 1 0 0 0 0 17 21 1 0 0 0 0 16 22 1 0 0 0 0 9 10 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 11 12 2 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 21 28 1 0 0 0 0 12 13 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 3 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 31 32 2 0 0 0 0 3 8 1 0 0 0 0 32 33 1 0 0 0 0 4 5 1 0 0 0 0 33 34 2 0 0 0 0 5 6 1 0 0 0 0 34 35 1 0 0 0 0 6 7 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 32 18 1 0 0 0 0 31 15 1 0 0 0 0 M END > (19519) 19519 > (19519) Piotr Kowalski > (19519) 19519 > (19519) 1.500000000000000e-001 > (19519) 4 > (19519) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.1042 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -1.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3282 -0.1750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6120 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -2.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -2.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -0.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9687 0.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -0.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6542 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 -1.0125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9380 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 -2.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -2.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -2.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 10 1 0 0 0 0 1 2 2 0 0 0 0 9 16 1 0 0 0 0 3 8 2 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 5 9 1 0 0 0 0 2 3 1 0 0 0 0 4 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 18 23 1 0 0 0 0 4 5 1 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 21 25 2 0 0 0 0 5 6 1 0 0 0 0 22 26 1 0 0 0 0 12 13 2 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 28 29 2 0 0 0 0 6 7 2 0 0 0 0 29 30 1 0 0 0 0 14 15 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 M END > (19520) 19520 > (19520) Piotr Kowalski > (19520) 19520 > (19520) 1.500000000000000e-001 > (19520) 5 > (19520) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 32 35 0 0 0 0 0 0 0 0999 V2000 8.5875 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.9282 -2.1125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.2579 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 -0.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2579 -4.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7647 -1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5962 -3.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5919 -4.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9376 -4.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9362 -3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2642 -2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6988 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4625 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4645 -2.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4958 -2.1208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 15.8375 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8375 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1671 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4968 -2.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 15.1671 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1671 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1671 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8288 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8331 -4.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1618 -4.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4874 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4888 -3.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 -2.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 9 16 1 0 0 0 0 3 8 2 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 5 9 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 4 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 2 0 0 0 0 4 5 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 19 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 22 26 2 0 0 0 0 12 13 2 0 0 0 0 23 27 1 0 0 0 0 27 28 2 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 6 7 2 0 0 0 0 29 30 2 0 0 0 0 14 15 2 0 0 0 0 30 31 1 0 0 0 0 15 10 1 0 0 0 0 31 32 2 0 0 0 0 32 27 1 0 0 0 0 17 18 1 0 0 0 0 M END > (19521) 19521 > (19521) Piotr Kowalski > (19521) 19521 > (19521) 1.500000000000000e-001 > (19521) 6 > (19521) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 2.6454 -4.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -3.2542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6454 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 -3.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -3.2667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7046 -4.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7046 -2.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3945 -3.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0775 -4.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7582 -4.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7530 -3.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0708 -2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -3.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -3.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -4.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -4.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 10 13 1 0 0 0 0 3 6 1 0 0 0 0 13 14 2 0 0 0 0 8 9 1 0 0 0 0 21 1 1 0 0 0 0 6 7 1 0 0 0 0 15 16 2 0 0 0 0 1 2 2 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 2 0 0 0 0 2 3 1 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 9 10 1 0 0 0 0 21 22 2 0 0 0 0 4 5 2 0 0 0 0 22 23 1 0 0 0 0 22 4 1 0 0 0 0 23 24 2 0 0 0 0 15 13 1 0 0 0 0 24 25 1 0 0 0 0 16 11 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 M END > (19522) 19522 > (19522) Piotr Kowalski > (19522) 19522 > (19522) 1.500000000000000e-001 > (19522) 7 > (19522) Molecules, 2001, 6, 784-795 $$$$ -ISIS- 11220416162D 29 32 0 0 0 0 0 0 0 0999 V2000 6.6684 -3.3435 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3814 -4.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6693 -4.1685 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3814 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 -2.1018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 -5.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -4.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0934 -4.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0908 -3.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8007 -2.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5136 -3.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5122 -4.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8017 -4.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 -4.2333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7449 -3.4083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0329 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 -5.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4587 -4.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -3.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -4.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -3.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -2.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 -3.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -4.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -4.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 2 1 0 0 0 0 3 7 1 0 0 0 0 2 3 1 0 0 0 0 25 17 1 0 0 0 0 24 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 3 1 1 0 0 0 0 17 18 2 0 0 0 0 8 9 2 0 0 0 0 14 19 2 0 0 0 0 1 4 1 0 0 0 0 16 20 1 0 0 0 0 9 10 1 0 0 0 0 15 21 1 0 0 0 0 20 22 1 0 0 0 0 10 11 2 0 0 0 0 22 23 1 0 0 0 0 4 5 2 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 9 4 1 0 0 0 0 25 26 1 0 0 0 0 12 13 2 0 0 0 0 26 27 2 0 0 0 0 13 8 1 0 0 0 0 27 28 1 0 0 0 0 2 6 2 0 0 0 0 28 29 2 0 0 0 0 29 24 1 0 0 0 0 23 1 1 0 0 0 0 M END > (19523) 19523 > (19523) Piotr Kowalski > (19523) 19523 > (19523) 1.500000000000000e-001 > (19523) 8 $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 2.7537 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 -3.4833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4699 -2.6542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7537 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -3.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -2.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -3.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -3.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -2.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0630 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -3.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0630 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -4.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -3.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7766 -2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4906 -2.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2078 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2063 -3.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -3.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 3 7 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 2 1 0 0 0 0 10 17 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 7 9 1 0 0 0 0 3 4 1 0 0 0 0 26 21 1 0 0 0 0 25 19 1 0 0 0 0 19 20 1 0 0 0 0 20 18 1 0 0 0 0 18 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 2 0 0 0 0 19 23 2 0 0 0 0 4 5 2 0 0 0 0 20 24 1 0 0 0 0 11 12 2 0 0 0 0 12 4 1 0 0 0 0 25 26 2 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 6 2 0 0 0 0 27 28 2 0 0 0 0 13 14 2 0 0 0 0 28 29 1 0 0 0 0 11 1 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 17 18 1 0 0 0 0 M END > (19524) 19524 > (19524) Piotr Kowalski > (19524) 19524 > (19524) 1.500000000000000e-001 > (19524) 9 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 1.9027 -4.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -4.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 -5.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -3.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -4.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9776 -5.3611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -4.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -3.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -4.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -4.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4474 -4.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4457 -3.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 13 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 2 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 5 9 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 M END > (19525) 19525 > (19525) Piotr Kowalski > (19525) 19525 > (19525) 1.500000000000000e-001 > (19525) 10 > (19525) J. Pharmarcol. Pharm. 1987, 39, 725-727 $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 1.5319 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -3.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -4.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -3.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -2.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -1.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -4.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 -4.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -2.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 -1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 -0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0816 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 -3.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9371 -4.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6515 -3.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6499 -2.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9376 -2.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9360 -1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -4.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3661 -4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 2 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 14 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 5 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 2 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 12 13 2 0 0 0 0 21 27 1 0 0 0 0 1 2 2 0 0 0 0 23 28 1 0 0 0 0 M END > (19526) 19526 > (19526) Ke-Qing Zhao > (19526) 19526 > (19526) 3.000000000000000e-001 > (19526) 1 $$$$ -ISIS- 11220416162D 38 42 0 0 0 0 0 0 0 0999 V2000 2.0124 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -5.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -4.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -4.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -4.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -3.6217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8174 -3.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -2.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -6.1257 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7345 -6.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -6.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9048 -4.8707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -4.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 -5.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6982 -4.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3354 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 -4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2519 -3.6212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6121 -2.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5269 -3.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2551 -6.1221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5301 -6.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6121 -6.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -3.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -3.0890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7196 -1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -2.5946 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3546 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 5 6 2 0 0 0 0 16 24 1 0 0 0 0 10 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 3 13 1 0 0 0 0 13 27 2 0 0 0 0 29 27 1 0 0 0 0 1 2 2 0 0 0 0 29 34 1 0 0 0 0 28 14 2 0 0 0 0 33 30 2 0 0 0 0 4 7 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 2 0 0 0 0 32 29 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 33 34 1 0 0 0 0 7 8 1 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 17 18 2 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 28 35 1 0 0 0 0 M END > (19527) 19527 > (19527) Ke-Qing Zhao > (19527) 19527 > (19527) 3.000000000000000e-001 > (19527) 2 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 2.6569 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -5.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -6.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -5.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -4.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -4.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -3.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 -4.5478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5131 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -3.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -2.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -2.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -1.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 19 13 1 0 0 0 0 5 8 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 8 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 8 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 24 19 2 0 0 0 0 M END > (19528) 19528 > (19528) Ke-Qing Zhao > (19528) 19528 > (19528) 3.000000000000000e-001 > (19528) 3 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.0959 -3.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -2.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -2.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -3.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -2.3874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -3.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 -3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5107 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 -1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -1.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 -1.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 19 20 1 0 0 0 0 3 9 1 0 0 0 0 9 19 2 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 20 10 2 0 0 0 0 20 22 1 0 0 0 0 2 3 1 0 0 0 0 14 23 1 0 0 0 0 10 11 1 0 0 0 0 6 24 1 0 0 0 0 M END > (19529) 19529 > (19529) Ke-Qing Zhao > (19529) 19529 > (19529) 3.000000000000000e-001 > (19529) 4 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 1.9986 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -2.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -3.0360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -3.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 -4.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 -4.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 -4.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -3.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -3.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 -4.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -5.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 4 8 1 0 0 0 0 16 17 1 0 0 0 0 M END > (19530) 19530 > (19530) Ke-Qing Zhao > (19530) 19530 > (19530) 3.000000000000000e-001 > (19530) 5 $$$$ -ISIS- 11220416162D 34 36 0 0 0 0 0 0 0 0999 V2000 -0.5501 -4.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -4.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -4.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -3.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -4.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -3.0092 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4976 -5.4299 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2464 -4.2166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -5.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 -6.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 -4.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -4.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -3.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -2.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -4.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9065 -4.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6057 -4.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9482 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6021 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -3.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5561 -3.0087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5593 -5.4263 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3833 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8619 -3.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 -5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9135 -6.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 3 9 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 4 5 1 0 0 0 0 30 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 7 11 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 8 12 1 0 0 0 0 24 25 2 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 8 13 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 1 2 2 0 0 0 0 27 28 1 0 0 0 0 7 14 1 0 0 0 0 23 29 1 0 0 0 0 4 7 1 0 0 0 0 10 15 1 0 0 0 0 28 31 1 0 0 0 0 3 4 2 0 0 0 0 28 32 1 0 0 0 0 15 16 2 0 0 0 0 29 33 1 0 0 0 0 2 8 1 0 0 0 0 29 34 1 0 0 0 0 18 30 1 0 0 0 0 M END > (19531) 19531 > (19531) Ke-Qing Zhao > (19531) 19531 > (19531) 3.000000000000000e-001 > (19531) 6 $$$$ -ISIS- 11220416162D 28 29 0 0 0 0 0 0 0 0999 V2000 8.5249 -7.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2398 -7.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5964 -6.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2393 -6.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5213 -6.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1726 -6.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5966 -5.5259 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3091 -5.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2371 -4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5976 -8.0049 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2387 -8.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3101 -8.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3881 -6.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8083 -6.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7042 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0606 -7.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7765 -7.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1315 -6.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7729 -6.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0584 -6.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7019 -5.5253 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.0580 -4.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9853 -5.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7051 -8.0013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.9884 -7.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0579 -8.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6375 -5.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4750 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 28 14 2 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 5 6 2 0 0 0 0 16 24 1 0 0 0 0 10 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 3 13 1 0 0 0 0 13 27 2 0 0 0 0 M END > (19532) 19532 > (19532) Ke-Qing Zhao > (19532) 19532 > (19532) 3.000000000000000e-001 > (19532) 7 $$$$ -ISIS- 11220416162D 38 39 0 0 0 0 0 0 0 0999 V2000 2.0124 -4.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -4.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -3.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -3.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9048 -3.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -3.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 -4.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -4.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6982 -3.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3354 -3.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 -3.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -2.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3036 -2.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 -2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4212 -3.8437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0417 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6625 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2833 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9042 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5250 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1458 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7667 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3875 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -3.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9958 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 19 1 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 12 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 5 6 2 0 0 0 0 24 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 1 2 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 6 30 1 0 0 0 0 14 9 1 0 0 0 0 30 31 1 0 0 0 0 15 16 1 0 0 0 0 31 32 1 0 0 0 0 3 7 1 0 0 0 0 32 33 1 0 0 0 0 7 15 2 0 0 0 0 33 34 1 0 0 0 0 3 4 2 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 1 0 0 0 0 16 8 2 0 0 0 0 36 37 1 0 0 0 0 17 18 1 0 0 0 0 37 38 1 0 0 0 0 M END > (19533) 19533 > (19533) Ke-Qing Zhao > (19533) 19533 > (19533) 3.000000000000000e-001 > (19533) 8 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.3375 -4.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 -5.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 -5.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7815 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4104 -4.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6667 -4.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5212 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1583 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7958 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4333 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0708 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9373 -3.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -4.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -4.6382 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 8 1 2 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 2 3 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 M END > (19534) 19534 > (19534) Ke-Qing Zhao > (19534) 19534 > (19534) 3.000000000000000e-001 > (19534) 9 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 -1.7542 -5.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 -5.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 -5.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -4.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -4.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 -5.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -3.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 -5.1082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -5.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 -5.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 -5.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 -4.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -4.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -3.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -6.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -3.3432 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9238 -1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -2.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -2.8529 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5421 -3.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 19 20 1 0 0 0 0 3 9 1 0 0 0 0 9 19 2 0 0 0 0 21 19 1 0 0 0 0 4 5 1 0 0 0 0 21 26 1 0 0 0 0 20 10 2 0 0 0 0 25 22 2 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 21 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 1 2 2 0 0 0 0 28 29 1 0 0 0 0 13 14 2 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 20 27 1 0 0 0 0 M END > (19535) 19535 > (19535) Ke-Qing Zhao > (19535) 19535 > (19535) 3.000000000000000e-001 > (19535) 10 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0027 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 -0.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 1.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 3.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -0.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 M END > (19536) 19536 > (19536) Guy L. Plourde > (19536) 19536 > (19536) 5.000000000000000e-002 > (19536) GLP-1 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6027 -3.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -4.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -5.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 -4.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -3.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -3.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -6.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -6.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -2.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 -2.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7361 -1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -5.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -6.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 M END > (19537) 19537 > (19537) Guy L. Plourde > (19537) 19537 > (19537) 5.000000000000000e-002 > (19537) GLP-2 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6027 -3.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -4.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -5.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 -4.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 -3.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -3.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -6.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -2.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -5.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -6.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 -6.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -7.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7367 -7.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 7 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 M END > (19538) 19538 > (19538) Guy L. Plourde > (19538) 19538 > (19538) 5.000000000000000e-002 > (19538) GLP-3 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 3.3627 -2.3564 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6460 -2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -3.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -2.9118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0782 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -4.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 -2.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -3.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 10 1 0 0 0 0 7 1 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 6 7 2 0 0 0 0 4 12 2 0 0 0 0 1 2 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (19539) 19539 > (19539) Guy L. Plourde > (19539) 19539 > (19539) 5.000000000000000e-002 > (19539) GLP-4 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 0.6250 -0.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4500 -0.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8602 -0.1603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4500 0.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.5548 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2102 -0.1603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 -0.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -0.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -0.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9208 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -1.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 6 10 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 3 7 1 0 0 0 0 13 15 1 0 0 0 0 1 2 1 0 0 0 0 8 16 1 0 0 0 0 7 16 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 16 18 1 0 0 0 0 M END > (19540) 19540 > (19540) Mauro Vieira de Almeida > (19540) liquid > (19540) 19540 > (19540) 1.000000000000000e-001 > (19540) A $$$$ -ISIS- 11220416162D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (19541) 19541 > (19541) Mauro Vieira de Almeida > (19541) 19541 > (19541) 1.000000000000000e-001 > (19541) B $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2375 -4.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0375 -4.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4352 -3.5645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0375 -2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -2.8702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8352 -3.5645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4333 -4.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -5.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -2.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -5.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 6 10 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 7 13 1 0 0 0 0 3 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 8 16 1 0 0 0 0 M END > (19542) 19542 > (19542) Mauro Vieira de Almeida > (19542) 19542 > (19542) 1.000000000000000e-001 > (19542) C $$$$ -ISIS- 11220416162D 0 0 0 0 0 0 0 0 0 0999 V2000 M END > (19543) 19543 > (19543) Mauro Vieira de Almeida > (19543) 19543 > (19543) 1.000000000000000e-001 > (19543) D $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 5.0667 -4.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8875 -4.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2977 -3.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8875 -3.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 -3.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8833 -5.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 -3.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4750 -4.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6500 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -5.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -5.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4583 -6.3625 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 2 7 1 0 0 0 0 11 15 1 0 0 0 0 1 2 1 0 0 0 0 11 16 1 0 0 0 0 11 7 1 0 0 0 0 1 8 1 0 0 0 0 3 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 1 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 18 19 2 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 19 1 20 -1 M END > (19544) 19544 > (19544) Mauro Vieira de Almeida > (19544) 19544 > (19544) 1.000000000000000e-001 > (19544) E $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 4.6583 -3.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3875 -3.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7519 -3.1811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3875 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -2.5494 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2936 -3.1811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3833 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -3.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4000 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -1.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.0833 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7417 -0.7167 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.7458 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1000 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 10 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 15 16 2 0 0 0 0 1 8 1 0 0 0 0 3 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 6 9 1 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 18 20 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > (19545) 19545 > (19545) Mauro Vieira de Almeida > (19545) 19545 > (19545) 1.000000000000000e-001 > (19545) F $$$$ -ISIS- 11220416162D 25 24 0 0 0 0 0 0 0 0999 V2000 5.3042 -5.1667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1208 -5.1667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5269 -4.4645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1208 -3.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.7577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8977 -4.4645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3000 -4.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -2.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 -1.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -5.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 -6.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -3.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -4.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -2.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -5.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 0 0 0 4 5 1 0 0 0 0 6 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 7 1 0 0 0 0 14 16 2 0 0 0 0 7 17 1 0 0 0 0 5 8 1 0 0 0 0 17 18 2 0 0 0 0 1 2 1 0 0 0 0 17 19 1 0 0 0 0 8 9 1 0 0 0 0 3 20 1 0 0 0 0 1 6 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 21 23 2 0 0 0 0 10 11 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 M END > (19546) 19546 > (19546) Mauro Vieira de Almeida > (19546) 19546 > (19546) 1.000000000000000e-001 > (19546) 1 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 7.5333 -8.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3417 -8.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7436 -7.5395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3417 -6.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -6.8369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1311 -7.5395 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3375 -9.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -6.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -8.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1417 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -5.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7375 -8.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -9.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1292 -9.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -8.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 10 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 7 16 1 0 0 0 0 1 8 1 0 0 0 0 16 17 1 0 0 0 0 1 6 1 0 0 0 0 16 18 1 0 0 0 0 M END > (19547) 19547 > (19547) Mauro Vieira de Almeida > (19547) liquid > (19547) 19547 > (19547) 1.000000000000000e-001 > (19547) 2 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 5.0750 -4.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8083 -4.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1686 -3.9436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8083 -3.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -3.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 -3.9436 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8042 -5.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8167 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5349 -3.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -5.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 10 12 1 0 0 0 0 5 6 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 14 16 1 0 0 0 0 1 8 1 0 0 0 0 3 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 1 0 0 0 0 M END > (19548) 19548 > (19548) Mauro Vieira de Almeida > (19548) liquid > (19548) 19548 > (19548) 1.000000000000000e-001 > (19548) 3 $$$$ -ISIS- 11220416162D 31 32 0 0 0 0 0 0 0 0999 V2000 0.5208 -2.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3375 -2.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7436 -1.9353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3375 -1.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -1.2286 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1144 -1.9353 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5167 -1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 1.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 -3.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -3.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -4.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -3.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -4.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -3.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -3.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -3.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 14 16 2 0 0 0 0 5 8 1 0 0 0 0 7 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 3 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 10 11 2 0 0 0 0 21 23 2 0 0 0 0 4 5 1 0 0 0 0 2 24 1 0 0 0 0 10 12 1 0 0 0 0 24 25 1 0 0 0 0 5 6 1 0 0 0 0 25 26 2 0 0 0 0 6 13 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 14 15 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 M END > (19549) 19549 > (19549) Mauro Vieira de Almeida > (19549) 19549 > (19549) 1.000000000000000e-001 > (19549) 6 $$$$ -ISIS- 11220416162D 34 35 0 0 0 0 0 0 0 0999 V2000 8.1083 -3.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9250 -3.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3311 -2.9520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.9250 -2.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -2.2452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7019 -2.9520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1042 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1003 0.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6589 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3012 -3.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6722 -4.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3250 -2.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1583 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -2.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 -1.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 -4.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2906 -5.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3011 -4.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9434 -5.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6353 -4.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4218 -4.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5980 -4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4055 -5.2194 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5379 -6.0339 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.0500 -4.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 17 1 0 0 0 0 1 6 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 3 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 10 11 2 0 0 0 0 21 23 2 0 0 0 0 4 5 1 0 0 0 0 2 24 1 0 0 0 0 10 12 1 0 0 0 0 24 25 1 0 0 0 0 5 6 1 0 0 0 0 25 26 2 0 0 0 0 6 13 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 14 15 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 27 2 0 0 0 0 1 2 1 0 0 0 0 29 32 1 0 0 0 0 14 16 2 0 0 0 0 5 8 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 M CHG 2 32 1 33 -1 M END > (19550) 19550 > (19550) Mauro Vieira de Almeida > (19550) liquid > (19550) 19550 > (19550) 1.000000000000000e-001 > (19550) 7 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 3.1502 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -2.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -2.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -3.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -4.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9917 -4.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3894 -3.6811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9917 -2.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.9827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7852 -3.6811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9875 -5.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -4.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8000 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -5.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7750 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -4.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 2 3 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 15 17 1 0 0 0 0 5 1 2 0 0 0 0 10 18 1 0 0 0 0 6 11 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 6 7 1 0 0 0 0 19 24 1 0 0 0 0 7 12 1 0 0 0 0 24 25 2 0 0 0 0 24 1 1 0 0 0 0 M END > (19551) 19551 > (19551) Mauro Vieira de Almeida > (19551) liquid > (19551) 19551 > (19551) 1.000000000000000e-001 > (19551) 9 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 4.1419 -2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -2.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -2.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -3.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -4.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9833 -4.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3811 -4.0811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9833 -3.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -3.3827 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7769 -4.0811 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9792 -5.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -4.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7917 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 -2.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -5.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7667 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5375 -5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -2.7972 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7469 -2.0130 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4516 -3.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 14 1 0 0 0 0 2 3 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 4 5 1 0 0 0 0 15 17 1 0 0 0 0 5 1 2 0 0 0 0 10 18 1 0 0 0 0 6 11 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 12 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 6 7 1 0 0 0 0 19 24 1 0 0 0 0 7 12 1 0 0 0 0 24 25 2 0 0 0 0 24 1 1 0 0 0 0 1 2 1 0 0 0 0 6 13 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 3 26 1 0 0 0 0 M CHG 2 26 1 27 -1 M END > (19552) 19552 > (19552) Mauro Vieira de Almeida > (19552) liquid > (19552) 19552 > (19552) 1.000000000000000e-001 > (19552) 10 $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 7.4999 -2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3232 -2.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7339 -2.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3227 -1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 -1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0892 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5589 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -2.0998 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.2583 -1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -2.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -2.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -2.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -3.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -3.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -4.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -4.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -5.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -5.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 14 1 0 0 0 0 8 9 2 0 0 0 0 17 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 8 11 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 M END > (19553) 19553 > (19553) Fahim Ahmed > (19553) 177-179 > (19553) 19553 > (19553) 2.000000000000000e-002 > (19553) FA-2-92 > (19553) Molecules, 2001, 6, M269 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.8125 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -1.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8026 -0.4888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 -1.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -3.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -3.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 1 2 2 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 M END > (19554) 19554 > (19554) Fahim Ahmed > (19554) liquid > (19554) 19554 > (19554) 9.400000000000001e-001 > (19554) FA-1-29 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 -0.9667 -3.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -3.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -2.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -2.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -4.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -3.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -3.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -2.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 -4.4155 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2690 -5.2370 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -5.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -4.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -4.1571 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 1 2 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 M END > (19555) 19555 > (19555) Fahim Ahmed > (19555) 19555 > (19555) 2.000000000000000e-002 > (19555) FA-3-33 > (19555) Molecules, 2001, 6, M270 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 3.5000 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 -0.0576 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9125 0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -0.0576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -1.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 0.1963 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 1 2 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 2 3 2 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 3 10 1 0 0 0 0 M CHG 2 3 1 10 -1 M END > (19556) 19556 > (19556) Fahim Ahmed > (19556) liquid > (19556) 19556 > (19556) 5.000000000000000e-001 > (19556) FA-1-58 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.2208 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -2.2647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -0.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -1.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -1.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -0.0906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 -0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 0.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -0.6830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -2.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6447 -2.5929 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -2.1708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 2 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 4 1 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 11 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 8 5 1 0 0 0 0 16 17 2 0 0 0 0 8 9 2 0 0 0 0 16 18 1 0 0 0 0 2 3 1 0 0 0 0 18 19 1 0 0 0 0 3 6 1 0 0 0 0 18 20 1 0 0 0 0 5 4 1 0 0 0 0 18 21 1 0 0 0 0 M END > (19557) 19557 > (19557) Brno? > (19557) 19557 > (19557) 1.000000000000000e+000 > (19557) 1 $$$$ -ISIS- 11220416162D 33 36 0 0 0 0 0 0 0 0999 V2000 7.4152 -4.7666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -4.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -4.7980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -4.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -4.0528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 -2.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -2.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -3.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7966 -3.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3797 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3575 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7779 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6904 -5.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1193 -6.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 -6.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8172 -7.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 -6.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 -6.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8296 -5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 11 17 2 0 0 0 0 9 6 1 0 0 0 0 17 18 1 0 0 0 0 17 1 1 0 0 0 0 9 10 2 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 4 7 1 0 0 0 0 20 21 2 0 0 0 0 6 5 1 0 0 0 0 21 22 1 0 0 0 0 6 7 2 0 0 0 0 22 23 2 0 0 0 0 9 12 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 1 26 1 0 0 0 0 12 13 2 0 0 0 0 26 27 2 0 0 0 0 2 3 1 0 0 0 0 26 28 1 0 0 0 0 12 14 1 0 0 0 0 28 29 2 0 0 0 0 2 5 1 0 0 0 0 29 30 1 0 0 0 0 14 15 1 0 0 0 0 30 31 2 0 0 0 0 7 8 1 0 0 0 0 31 32 1 0 0 0 0 15 16 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 M END > (19558) 19558 > (19558) 19558 > (19558) 1.000000000000000e+000 > (19558) 2 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 0.2527 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 -3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 -2.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -3.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -1.8733 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3941 -1.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -0.6308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -3.1163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 -0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -0.2338 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 2 3 1 0 0 0 0 9 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 4 1 1 0 0 0 0 16 17 1 0 0 0 0 5 10 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 7 1 0 0 0 0 16 19 1 0 0 0 0 M END > (19559) 19559 > (19559) 19559 > (19559) 1.000000000000000e+000 > (19559) 3 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 4.3444 -2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -3.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -3.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 -2.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1975 -1.7076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4896 -3.7799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -4.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -5.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -5.2875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0471 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -4.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -5.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -5.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 -6.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 3 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (19560) 19560 > (19560) 19560 > (19560) 1.000000000000000e+000 > (19560) 4 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 2.7319 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 -4.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -5.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -3.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -4.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 -3.9817 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8733 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -2.7391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -5.2247 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 -3.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 2 3 1 0 0 0 0 9 13 1 0 0 0 0 3 6 2 0 0 0 0 14 13 1 0 0 0 0 M END > (19561) 19561 > (19561) 19561 > (19561) 1.000000000000000e+000 > (19561) 5 $$$$ -ISIS- 11220416162D 24 28 0 0 0 0 0 0 0 0999 V2000 2.7319 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 -4.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -5.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -3.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -3.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -4.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -5.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -4.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 -3.9817 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8733 -3.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 -2.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -5.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 -3.5709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0197 -3.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -2.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0958 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -3.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -2.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9875 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 -2.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8042 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -1.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8 12 2 0 0 0 0 2 3 1 0 0 0 0 9 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 13 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 1 0 0 0 0 4 1 1 0 0 0 0 15 17 1 0 0 0 0 5 10 1 0 0 0 0 15 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 19 21 1 0 0 0 0 9 10 1 0 0 0 0 16 22 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 20 24 1 0 0 0 0 24 23 1 0 0 0 0 24 17 1 0 0 0 0 M END > (19562) 19562 > (19562) 19562 > (19562) 1.000000000000000e+000 > (19562) 6 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 -0.1556 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 1.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -0.9591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -2.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -2.1927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -2.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0337 -1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 -2.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 3 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 M END > (19563) 19563 > (19563) 19563 > (19563) 1.000000000000000e+000 > (19563) 7 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 3.8902 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -4.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -5.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -3.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -3.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3163 -4.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 -5.0378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 -4.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 -3.7983 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0316 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -2.5558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -5.0413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -3.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -3.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8847 -3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 -2.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 -2.1358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3060 -2.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 4 1 1 0 0 0 0 16 17 1 0 0 0 0 5 10 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 7 1 0 0 0 0 17 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 M END > (19564) 19564 > (19564) 19564 > (19564) 1.000000000000000e+000 > (19564) 8 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 2.4527 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -4.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -5.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1688 -3.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 -4.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -4.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -5.2544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 -4.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -4.0067 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6066 -3.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -2.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -5.2580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 -3.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -2.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 -1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 5 4 2 0 0 0 0 15 16 1 0 0 0 0 4 1 1 0 0 0 0 16 17 2 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 M END > (19565) 19565 > (19565) 19565 > (19565) 1.000000000000000e+000 > (19565) 9 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 4.3486 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 -2.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -2.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2016 -1.8618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4938 -3.9341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -5.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -5.1677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -5.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5378 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -5.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 3 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 M END > (19566) 19566 > (19566) 19566 > (19566) 1.000000000000000e+000 > (19566) 10 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.5277 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -5.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -5.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -5.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -5.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -4.6025 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6816 -4.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -3.3558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -5.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8272 -5.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 -4.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 14 16 2 0 0 0 0 M END > (19567) 19567 > (19567) 19567 > (19567) 1.000000000000000e+000 > (19567) 11 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 5.1417 -4.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8636 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -4.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -4.2283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6538 -5.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -4.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1438 -4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2411 -6.5467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1042 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5265 -6.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 -6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -5.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8126 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8121 -6.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -3.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -4.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -5.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -5.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2412 -7.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9555 -6.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6578 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -5.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 8 1 0 0 0 0 1 9 1 0 0 0 0 8 2 2 0 0 0 0 9 14 1 0 0 0 0 23 22 2 0 0 0 0 10 15 1 1 0 0 0 2 5 1 0 0 0 0 6 15 1 1 0 0 0 14 6 1 0 0 0 0 1 5 1 0 0 0 0 6 21 1 0 0 0 0 1 4 1 0 0 0 0 6 12 1 0 0 0 0 4 3 1 0 0 0 0 12 16 2 0 0 0 0 3 7 2 0 0 0 0 16 19 1 0 0 0 0 4 20 1 0 0 0 0 19 13 2 0 0 0 0 7 23 1 0 0 0 0 13 17 1 0 0 0 0 22 24 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 3 2 1 0 0 0 0 13 11 1 0 0 0 0 24 28 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 1 10 1 1 0 0 0 11 27 1 0 0 0 0 M END > (19568) 19568 > (19568) Shu-Kun Lin > (19568) 102-106 > (19568) 19568 > (19568) 4.000000000000000e-003 > (19568) Lin9d/1 $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 6.5652 -4.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -4.2814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -3.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 -1.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -2.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -2.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 -5.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2693 -5.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -2.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7784 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 -3.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1610 -3.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 -2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 12 14 1 0 0 0 0 2 5 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 8 10 1 0 0 0 0 11 17 2 0 0 0 0 9 6 1 0 0 0 0 17 18 1 0 0 0 0 17 1 1 0 0 0 0 18 23 1 0 0 0 0 9 10 2 0 0 0 0 1 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 4 7 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > (19569) 19569 > (19569) 19569 > (19569) 1.000000000000000e+000 > (19569) 13 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 3.5277 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -5.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -5.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 -4.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -4.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -5.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -5.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -5.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -4.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -4.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -5.8538 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -3.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -2.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8181 -2.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1090 -3.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 -4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8275 -4.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -4.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 -3.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 3 6 2 0 0 0 0 17 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 2 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (19570) 19570 > (19570) 19570 > (19570) 1.000000000000000e+000 > (19570) 14 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 3.1736 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -5.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -5.8586 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0479 -5.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 -4.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -4.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -5.8622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -3.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -6.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -7.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -7.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 -6.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -7.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 -6.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 6 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 7 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 4 1 1 0 0 0 0 15 17 1 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 M END > (19571) 19571 > (19571) 19571 > (19571) 1.000000000000000e+000 > (19571) 15 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 3.1736 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -5.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -5.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -4.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -5.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -5.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 -5.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0491 -4.6108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -4.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -5.8622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -3.3683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4571 -2.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7348 -1.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4639 -2.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7549 -3.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 -1.6964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 6 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 3 6 2 0 0 0 0 17 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 5 4 2 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 14 19 1 0 0 0 0 M END > (19572) 19572 > (19572) 19572 > (19572) 5.000000000000000e-002 > (19572) 16 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.1111 -4.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -5.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 -5.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -4.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 -5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -5.8753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -5.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 -4.6275 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2649 -4.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -5.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -3.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 -4.2158 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4155 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -3.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 6 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 2 3 1 0 0 0 0 9 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 13 15 1 0 0 0 0 M END > (19573) 19573 > (19573) 19573 > (19573) 1.000000000000000e+000 > (19573) 17 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0042 -3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 -3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 -4.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -4.6772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -3.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -4.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 -3.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 -2.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -1.9161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 -3.0791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -4.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2593 -5.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 -5.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 1 4 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 11 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 8 5 1 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 1 0 0 0 0 3 6 1 0 0 0 0 18 19 2 0 0 0 0 8 9 2 0 0 0 0 18 20 1 0 0 0 0 5 4 1 0 0 0 0 20 21 1 0 0 0 0 M END > (19574) 19574 > (19574) 19574 > (19574) 1.000000000000000e+000 > (19574) 18 $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 1.8167 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -4.2814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -2.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -3.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -3.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 -2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 -1.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -3.1167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -2.3209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 -2.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5932 -2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0065 -1.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5896 -1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -1.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8315 -1.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 3 0 0 0 0 1 2 1 0 0 0 0 10 13 1 0 0 0 0 1 4 1 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 13 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 8 5 1 0 0 0 0 16 17 2 0 0 0 0 8 9 2 0 0 0 0 16 18 1 0 0 0 0 2 3 1 0 0 0 0 18 19 2 0 0 0 0 3 6 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 20 21 2 0 0 0 0 5 6 2 0 0 0 0 21 22 1 0 0 0 0 8 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 9 10 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > (19575) 19575 > (19575) 19575 > (19575) 1.000000000000000e+000 > (19575) 19 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.2360 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.3209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -0.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 -0.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 1.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -0.9591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -0.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 0.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 1.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 3 0 0 0 0 3 4 2 0 0 0 0 10 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 9 1 0 0 0 0 16 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 19 1 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 M END > (19576) 19576 > (19576) 19576 > (19576) 1.000000000000000e+000 > (19576) 20 $$$$ -ISIS- 11220416162D 20 23 0 0 0 0 0 0 0 0999 V2000 7.2042 -3.6000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6125 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -4.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 -3.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -2.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 -4.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 -5.1772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -3.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -4.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 -4.4331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 -3.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -2.9994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -3.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -2.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 12 1 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 2 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 7 10 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 19 20 2 0 0 0 0 17 1 1 0 0 0 0 M END > (19577) 19577 > (19577) 19577 > (19577) 1.000000000000000e+000 > (19577) 21 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.7042 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -1.5689 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -0.8247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 1.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 0.0060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -1.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6718 -1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 2 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 4 1 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 11 15 1 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 8 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 2 3 1 0 0 0 0 18 19 2 0 0 0 0 3 6 1 0 0 0 0 18 20 1 0 0 0 0 5 4 1 0 0 0 0 20 21 1 0 0 0 0 M END > (19578) 19578 > (19578) 19578 > (19578) 1.000000000000000e+000 > (19578) 22 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 4.5944 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 -4.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0216 -2.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 -3.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 -4.2197 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4600 -3.8065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 -2.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -2.5535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -5.0417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1767 -2.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -4.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 -3.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 4 2 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 6 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 2 7 1 11 -1 M END > (19579) 19579 > (19579) 19579 > (19579) 1.000000000000000e+000 > (19579) 23 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.7473 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 1.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -0.7382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 0.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -0.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 -1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 2 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 1 2 2 0 0 0 0 17 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 7 8 3 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (19580) 19580 > (19580) 19580 > (19580) 1.000000000000000e+000 > (19580) 24 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.5056 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5068 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7878 0.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 2.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 2.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.5500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0419 0.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2138 2.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 1.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 2 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 1 2 2 0 0 0 0 17 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 7 8 3 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 11 19 1 0 0 0 0 M END > (19581) 19581 > (19581) 19581 > (19581) 1.000000000000000e+000 > (19581) 25 $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 3.4111 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 -0.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 -2.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 -4.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -5.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8085 -4.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 -6.1440 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9083 -6.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -6.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -6.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3611 -7.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 -7.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 -0.7800 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -3.2610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 4 9 1 0 0 0 0 16 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 19 21 2 0 0 0 0 2 3 1 0 0 0 0 19 22 1 0 0 0 0 10 11 2 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 22 24 1 0 0 0 0 10 12 1 0 0 0 0 1 25 1 0 0 0 0 6 1 1 0 0 0 0 3 26 1 0 0 0 0 M END > (19582) 19582 > (19582) 19582 > (19582) 1.000000000000000e+000 > (19582) 26 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 3.8902 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 -2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 -0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -0.3535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -2.4341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 -4.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8558 -4.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -5.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 -4.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2886 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 -0.7800 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -3.2610 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -4.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 4 9 1 0 0 0 0 1 19 1 0 0 0 0 4 5 1 0 0 0 0 3 20 1 0 0 0 0 9 10 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 2 0 0 0 0 21 23 1 0 0 0 0 M END > (19583) 19583 > (19583) 19583 > (19583) 1.000000000000000e+000 > (19583) 27 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 7.6125 -3.4292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3250 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3204 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -3.8794 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1345 -4.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 -4.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2530 -3.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -3.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -1.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 -1.3868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -3.4674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 6 1 0 0 0 0 15 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 3 0 0 0 0 8 9 1 0 0 0 0 14 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 10 1 1 0 0 0 0 20 21 2 0 0 0 0 20 7 1 0 0 0 0 M END > (19584) 19584 > (19584) 19584 > (19584) 1.000000000000000e+000 > (19584) 28 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 7.6458 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -4.6958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2333 -5.4103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1277 -3.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -4.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 -3.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2804 -2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 -2.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 -4.2841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -3.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -6.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -6.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 -6.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -6.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 4 1 0 0 0 0 4 5 2 0 0 0 0 8 10 1 0 0 0 0 2 1 1 0 0 0 0 10 11 3 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 13 2 1 0 0 0 0 1 3 1 0 0 0 0 3 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 8 9 2 0 0 0 0 16 18 1 0 0 0 0 M END > (19585) 19585 > (19585) 19585 > (19585) 1.000000000000000e+000 > (19585) 29 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.8542 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -1.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -1.9458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 0.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 8 3 0 0 0 0 8 11 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 14 1 0 0 0 0 12 5 2 0 0 0 0 13 6 2 0 0 0 0 14 9 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 5 6 1 0 0 0 0 15 16 2 0 0 0 0 M END > (19586) 19586 > (19586) 19586 > (19586) 1.000000000000000e+000 > (19586) 30 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 5.0125 -4.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.4292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5333 -4.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -3.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -3.4292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6833 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -4.7583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -3.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.8667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -4.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 1 0 0 0 6 5 1 1 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 17 15 1 0 0 0 0 18 16 2 0 0 0 0 19 16 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 8 6 1 0 0 0 0 6 4 1 0 0 0 0 21 22 2 0 0 0 0 M END > (19587) 19587 > (19587) B. Foehlisch > (19587) 19587 > (19587) 1.120000000000000e+000 > (19587) BnOCH2 > (19587) H. Meining, B. Föhlisch, Molbank 2004, M394 > (19587) samples 2 list $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 5.6250 -6.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -5.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -5.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -6.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 5 4 1 0 0 0 0 M END > (19588) 19588 > (19588) B. Foehlisch > (19588) 19588 > (19588) 5.100000000000000e+001 > (19588) mein31 > (19588) H. Meining, B. Föhlisch, Molbank 2004, M### > (19588) samples 2 list $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 7.8250 -6.1792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.0000 -6.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -7.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -5.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -6.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8792 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2958 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1208 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 4 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 3 2 0 0 0 0 13 3 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 15 16 2 0 0 0 0 11 10 2 0 0 0 0 M END > (19589) 19589 > (19589) B. Foehlisch > (19589) 19589 > (19589) 1.340000000000000e+001 > (19589) Meidi12a > (19589) Molbank 2004, M391 (http://www.mdpi.net/molbank/molbank2004/m0391.htm) > (19589) samples 2 list $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.3417 -2.7042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5167 -2.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -3.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 5 2 0 0 0 0 10 9 1 0 0 0 0 11 2 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 17 6 1 0 0 0 0 18 16 1 0 0 0 0 15 16 2 0 0 0 0 10 6 2 0 0 0 0 M END > (19590) 19590 > (19590) B. Foehlisch > (19590) 19590 > (19590) 4.000000000000000e+001 > (19590) Meidi12b > (19590) a) Mndzhoian, A. L.; Afrikian, V. G.; Khorenian, G. A. Izv. Akad. Nauk. Arm. SSR Khim. Nauki 1961, 14, 363-368; Chem. Abstr. 1962, 57, 11136g. b) Mndzhoian, A. L., Synthesis of Heterocyclic Compounds, Vol. 2, p. 60, Consultants Bureau, London, 1959. c) Meining, H., Dissertation Univ. Stuttgart, 1994. > (19590) samples 2 list $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 4.3125 -4.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1333 -5.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -5.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8875 -3.6667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -4.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8042 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -6.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -6.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -5.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -5.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -6.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -2.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 1 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 1 1 0 0 0 0 11 8 2 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 5 2 0 0 0 0 15 3 2 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 20 12 2 0 0 0 0 21 12 1 0 0 0 0 22 21 2 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 25 24 1 0 0 0 0 11 7 1 0 0 0 0 4 3 1 0 0 0 0 23 24 2 0 0 0 0 M END > (19591) 19591 > (19591) B. Foehlisch > (19591) 19591 > (19591) 1.800000000000000e+001 > (19591) Meidi15a > (19591) .: H. Meining, B. Föhlisch, Molbank 2004, M391 > (19591) samples 2 list $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 4.2083 -3.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0292 -3.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2833 -4.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -3.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7792 -1.8875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.3667 -3.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2833 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -4.3375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -3.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -4.3208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 1 0 0 0 1 7 1 1 0 0 0 8 1 1 0 0 0 0 9 11 1 0 0 0 0 10 8 2 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 5 2 0 0 0 0 14 5 2 0 0 0 0 15 3 2 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 20 12 2 0 0 0 0 21 12 1 0 0 0 0 22 6 1 0 0 0 0 23 20 1 0 0 0 0 24 21 2 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 10 6 1 0 0 0 0 3 4 1 0 0 0 0 23 25 2 0 0 0 0 M END > (19592) 19592 > (19592) B. Foehlisch > (19592) 19592 > (19592) 3.220000000000000e+001 > (19592) Meidi15b > (19592) http://www.mdpi.net/molbank/molbank2004/m0394.htm > (19592) samples 2 list $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 5.7792 -1.8875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2083 -3.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9917 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -4.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5500 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2125 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 3 1 1 0 0 0 0 2 4 1 1 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 10 1 0 0 0 0 8 1 2 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 6 2 0 0 0 0 13 4 1 1 0 0 0 14 7 1 0 0 0 0 15 7 2 0 0 0 0 16 5 2 0 0 0 0 17 5 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 19 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (19593) 19593 > (19593) B. Foehlisch > (19593) 19593 > (19593) 2.040000000000000e+000 > (19593) Meidi17a > (19593) H. Meining, B. Föhlisch, Molbank 2004, M### > (19593) samples 2 list $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 5.3792 -1.8875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8042 -3.0083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9625 -3.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5917 -2.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 5 1 1 0 0 0 4 1 1 0 0 0 0 2 5 1 1 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 12 1 0 0 0 0 10 1 2 0 0 0 0 11 1 2 0 0 0 0 12 2 1 0 0 0 0 13 9 1 0 0 0 0 14 4 1 0 0 0 0 15 9 2 0 0 0 0 16 6 2 0 0 0 0 17 6 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 3 1 0 0 0 0 22 20 1 0 0 0 0 19 20 2 0 0 0 0 8 3 1 0 0 0 0 3 13 1 0 0 0 0 M END > (19594) 19594 > (19594) B. Foehlisch > (19594) 19594 > (19594) 2.330000000000000e+000 > (19594) Meidi17b > (19594) H. Meining, B. Föhlisch, Molbank 2004, M### > (19594) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 2.5458 -3.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2792 -4.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -3.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2792 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -3.8042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2042 -3.0083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -4.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -4.6000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 1 0 0 0 5 2 1 0 0 0 0 6 4 1 1 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 2 2 0 0 0 0 1 10 1 6 0 0 0 1 11 1 1 0 0 0 5 12 1 6 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > (19595) 19595 > (19595) B. Foehlisch > (19595) 19595 > (19595) 1.310000000000000e+000 > (19595) Foe-Kr-2an > (19595) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19595) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 6.0750 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -6.3667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3542 -6.3667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9792 -5.5833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0750 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -5.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4833 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -7.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -7.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 6 5 1 1 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 3 10 1 6 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 4 5 1 1 0 0 0 7 8 2 0 0 0 0 M END > (19596) 19596 > (19596) B. Foehlisch > (19596) 19596 > (19596) 1.310000000000000e+000 > (19596) Foe-Kr-2bn > (19596) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19596) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 6.3917 -6.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6625 -6.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5667 -5.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6625 -5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -5.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9417 -6.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0708 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -6.9250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 1 0 0 0 5 4 1 1 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 1 9 1 6 0 0 0 2 10 1 6 0 0 0 11 1 1 0 0 0 0 12 6 1 0 0 0 0 5 6 1 0 0 0 0 8 5 1 0 0 0 0 M END > (19597) 19597 > (19597) B. Foehlisch > (19597) 19597 > (19597) 5.750000000000001e-001 > (19597) Foe-Kr-6a > (19597) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19597) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 6.6250 -6.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8958 -6.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8000 -5.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8958 -5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9958 -5.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3042 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -6.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 1 0 0 0 5 2 1 0 0 0 0 6 4 1 1 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 5 9 1 6 0 0 0 2 10 1 6 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 8 6 1 0 0 0 0 6 5 1 0 0 0 0 M END > (19598) 19598 > (19598) B. Foehlisch > (19598) 19598 > (19598) 3.350000000000000e-001 > (19598) Foe-Kr-6b > (19598) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19598) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 6.7458 -6.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0208 -6.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9208 -5.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0208 -5.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -6.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1250 -5.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4250 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -6.8667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -7.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 3 4 1 1 0 0 0 5 2 1 0 0 0 0 6 4 1 1 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 5 9 1 6 0 0 0 2 10 1 6 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 8 6 1 0 0 0 0 6 5 1 0 0 0 0 M END > (19599) 19599 > (19599) B. Foehlisch > (19599) 19599 > (19599) 1.250000000000000e-001 > (19599) Foe-Kr-6f > (19599) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19599) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 5.3542 -6.3667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0750 -6.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0750 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -5.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8042 -6.3667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9792 -5.5833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6792 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -4.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -7.1417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -7.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 4 3 1 1 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 1 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 1 9 1 6 0 0 0 10 2 1 0 0 0 0 1 11 1 1 0 0 0 5 12 1 6 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > (19600) 19600 > (19600) B. Foehlisch > (19600) 19600 > (19600) 7.899999999999998e-001 > (19600) Foe-Kr-7a > (19600) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19600) samples 2 list $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 0.7542 -0.5208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0250 -0.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0250 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -0.5208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9292 0.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8750 0.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4375 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 -1.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 5 3 1 1 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 1 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 4 9 1 6 0 0 0 10 2 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 8 6 1 0 0 0 0 6 4 1 0 0 0 0 M END > (19601) 19601 > (19601) B. Foehlisch > (19601) 71-72 > (19601) 19601 > (19601) 5.000000000000000e-001 > (19601) Foe-Kr-7b > (19601) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19601) samples 2 list $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.6583 0.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2083 0.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9375 -0.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9375 0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 0.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0333 0.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5250 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -0.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 5 4 1 1 0 0 0 5 1 1 0 0 0 0 6 4 1 1 0 0 0 7 8 1 0 0 0 0 8 5 1 0 0 0 0 1 9 1 6 0 0 0 10 3 1 0 0 0 0 1 11 1 1 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 6 7 1 0 0 0 0 2 6 1 0 0 0 0 M END > (19602) 19602 > (19602) B. Foehlisch > (19602) 19602 > (19602) 2.700000000000000e-002 > (19602) Foe-Kr-7c > (19602) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19602) samples 2 list $$$$ -ISIS- 11220416162D 9 10 0 0 0 0 0 0 0 0999 V2000 2.9625 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.5042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8667 0.5042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9625 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 4 9 1 0 0 0 0 3 2 2 0 0 0 0 M END > (19603) 19603 > (19603) B. Foehlisch > (19603) 19603 > (19603) 2.000000000000000e-001 > (19603) Foe-Kri-A > (19603) Föhlisch, B.; Krimmer, D.; Gehrlach, E.; Käshammer, D. Chem. Ber. 1988, 121, 1585-1593 > (19603) samples 3 list $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.0958 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -2.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3750 -2.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0000 -1.9458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1958 -1.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5083 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 2 1 1 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 3 10 1 6 0 0 0 4 11 1 6 0 0 0 5 2 1 1 0 0 0 7 8 2 0 0 0 0 M END > (19604) 19604 > (19604) B. Foehlisch > (19604) 19604 > (19604) 3.500000000000000e+001 > (19604) Foe-Ge-3a > (19604) a) B. Föhlisch, E. Gehrlach, J. J. Stezowski, P. Kollat, E. Martin, W. Gottstein, Chem. Ber. 1986, 119, 1661-1682. b) B. Föhlisch, E. Gehrlach, B. Geywitz, Chem. Ber. 1987, 120, 1815-1814 > (19604) samples 3 list $$$$ -ISIS- 11220416163D 11 13 0 0 0 0 0 0 0 0999 V2000 -4.6667 2.5042 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 2.1292 -0.1875 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2417 2.4167 -1.2125 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4375 2.2208 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 2.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6292 2.5958 -1.0208 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8583 2.7167 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 3.0000 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 1.7208 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 2.0083 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 2.7625 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 1 2 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 M END > (19605) 19605 > (19605) B. Foehlisch > (19605) 96-97 > (19605) 19605 > (19605) 3.940000000000000e+000 > (19605) Foe-Jo-7d > (19605) B. Föhlisch, R. Joachimi, Chem. Ber. 1987, 120, 1951-1960. Prepared by A. Schottenmüller, 9.9.87 > (19605) samples 3 list $$$$ -ISIS- 11220416163D 12 14 0 0 0 0 0 0 0 0999 V2000 -4.2792 2.4167 -1.2125 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5083 2.1292 -0.1875 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4708 2.2208 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 2.5042 -0.7042 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8958 2.3083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6625 2.5958 -1.0208 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8958 2.7167 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 3.0000 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 1.7208 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 2.0083 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 2.8667 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 2.2625 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 10 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 4 1 0 0 0 0 2 9 1 0 0 0 0 5 7 1 0 0 0 0 2 5 1 0 0 0 0 M END > (19606) 19606 > (19606) B. Foehlisch > (19606) 121-123 > (19606) 19606 > (19606) 3.400000000000000e+000 > (19606) Foe-Jo-12d > (19606) B. Föhlisch, R. Joachimi, Chem. Ber. 1987, 120, 1951-1960. Prepared by A. Schottenmüller, 10.3.87 > (19606) samples 3 list $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.1667 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -2.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8958 -2.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -1.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0708 -1.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7708 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -3.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -3.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 2 10 1 4 0 0 0 3 11 1 4 0 0 0 4 8 1 0 0 0 0 7 6 2 0 0 0 0 M END > (19607) 19607 > (19607) B. Foehlisch > (19607) 19607 > (19607) 5.800000000000000e+000 > (19607) Foe-Ra-1 > (19607) B. Föhlisch, A. Radl, R. Schwetzler-Raschke, S. Henkel, Eur. J. Org. Chem. 2001, 4357 > (19607) samples 3 list $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.1667 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -2.7292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8958 -2.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2667 -1.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0708 -1.9458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7708 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -3.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -3.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 5 8 1 1 0 0 0 9 1 2 0 0 0 0 2 10 1 6 0 0 0 3 11 1 6 0 0 0 8 4 1 1 0 0 0 7 6 2 0 0 0 0 M END > (19608) 19608 > (19608) B. Foehlisch > (19608) 19608 > (19608) 3.000000000000000e-002 > (19608) Foe-Ra-1nn > (19608) B. Föhlisch, A. Radl, R. Schwetzler-Raschke, S. Henkel, Eur. J. Org. Chem. 2001, 4357 > (19608) samples 3 list $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.5693 -1.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -1.9695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4505 -2.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -2.7342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0661 -1.9479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0591 -2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -3.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 -3.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1234 -2.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 1 0 0 0 4 5 1 0 0 0 0 1 2 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 G 9 5 COOH M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 5 M SMT 1 COOH M SBV 1 5 -0.8200 -0.0100 M END > (19609) 19609 > (19609) B. Foehlisch > (19609) 19609 > (19609) 1.000000000000000e-001 > (19609) Foe-Ra-20x > (19609) B. Föhlisch, A. Radl, R. Schwetzler-Raschke, S. Henkel, Eur. J. Org. Chem. 2001, 4357 > (19609) samples 3 list $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 5.8958 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 5 2 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > (19610) 19610 > (19610) B. Foehlisch > (19610) 19610 > (19610) 7.500000000000001e-002 > (19610) Zi-Foe-20a > (19610) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19610) samples 3 list $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 5.8958 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4792 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 1 2 0 0 0 0 6 7 2 0 0 0 0 7 5 1 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 6 4 1 0 0 0 0 M END > (19611) 19611 > (19611) B. Foehlisch > (19611) 19611 > (19611) 2.250000000000000e-001 > (19611) Zi-Foe-20c > (19611) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19611) samples 3 list $$$$ -ISIS- 11220416162D 21 21 0 0 0 0 0 0 0 0999 V2000 6.0917 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 3 1 0 0 0 0 11 12 1 0 0 0 0 12 6 1 0 0 0 0 13 15 1 0 0 0 0 15 11 1 0 0 0 0 16 9 1 0 0 0 0 17 13 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 20 17 2 0 0 0 0 21 19 2 0 0 0 0 7 6 1 0 0 0 0 21 20 1 0 0 0 0 M END > (19612) 19612 > (19612) B. Foehlisch > (19612) 19612 > (19612) 6.400000000000000e-001 > (19612) Zi-Foe-20d > (19612) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19612) samples 3 list $$$$ -ISIS- 11220416162D 13 12 0 0 0 0 0 0 0 0999 V2000 5.4500 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -5.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 13 9 1 0 0 0 0 5 7 1 0 0 0 0 M END > (19613) 19613 > (19613) B. Foehlisch > (19613) 19613 > (19613) 3.460000000000000e-001 > (19613) Zi-Foe-20e > (19613) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19613) samples 3 list $$$$ -ISIS- 11220416162D 14 13 0 0 0 0 0 0 0 0999 V2000 4.0458 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 1.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 6 7 1 0 0 0 0 M END > (19614) 19614 > (19614) B. Foehlisch > (19614) 19614 > (19614) 1.000000000000000e-001 > (19614) Zi-Foe-E > (19614) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19614) samples 3 list $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0296 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 0.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 1.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 2.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 0.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8792 0.8167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -0.4250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 0 0 0 5 9 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 2 3 1 0 0 0 0 1 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 13 15 1 0 0 0 0 1 4 2 0 0 0 0 13 16 1 0 0 0 0 M END > (19615) 19615 > (19615) B. Foehlisch > (19615) 19615 > (19615) 4.220000000000000e-001 > (19615) Zi-Foe-F > (19615) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19615) samples 3 list $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 4.5042 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -3.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -3.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 7 8 2 0 0 0 0 M END > (19616) 19616 > (19616) B. Foehlisch > (19616) 19616 > (19616) 1.000000000000000e-001 > (19616) Zi-Foe-29a > (19616) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19616) samples 3 list $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2625 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > (19617) 19617 > (19617) B. Foehlisch > (19617) 19617 > (19617) 9.300000000000000e-002 > (19617) Zi-Foe-29b > (19617) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19617) samples 3 list $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8208 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 1.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4125 -1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > (19618) 19618 > (19618) B. Foehlisch > (19618) 19618 > (19618) 1.000000000000000e-001 > (19618) Zi-Foe-29c > (19618) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19618) samples 3 list $$$$ -ISIS- 11220416162D 12 11 0 0 0 0 0 0 0 0999 V2000 3.4250 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -0.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 7 1 0 0 0 0 7 3 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 8 6 2 0 0 0 0 M END > (19619) 19619 > (19619) B. Foehlisch > (19619) 19619 > (19619) 3.700000000000000e-002 > (19619) Zi-Foe-29d > (19619) H. Zinser, S. Henkel, B. Föhlisch, Eur. J. Org. Chem. 2004, 1344 > (19619) samples 3 list $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 0.2875 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -0.7417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -0.7292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > (19620) 19620 > (19620) B. Foehlisch > (19620) 19620 > (19620) 1.000000000000000e-001 > (19620) Foe-Ko-15b > (19620) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19620) samples 3 list $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3625 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -3.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2792 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 7 6 1 0 0 0 0 M END > (19621) 19621 > (19621) B. Foehlisch > (19621) 19621 > (19621) 4.350000000000001e-001 > (19621) Foe-Ko-15c > (19621) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19621) samples 3 list $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 5.2667 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 7 6 2 0 0 0 0 M END > (19622) 19622 > (19622) B. Foehlisch > (19622) 19622 > (19622) 3.000000000000000e-002 > (19622) Foe-Ko-15d > (19622) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19622) samples 3 list $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 6.0167 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 5 2 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 5 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (19623) 19623 > (19623) B. Foehlisch > (19623) 19623 > (19623) 1.900000000000000e-001 > (19623) Foe-Ko-15e > (19623) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19623) samples 3 list $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 5.2667 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.0417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 7 6 2 0 0 0 0 13 14 1 0 0 0 0 M END > (19624) 19624 > (19624) B. Foehlisch > (19624) 19624 > (19624) 2.250000000000000e-001 > (19624) Foe-Ko-15f > (19624) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19624) samples 3 list $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 5.2667 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.0292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 7 6 2 0 0 0 0 M END > (19625) 19625 > (19625) B. Foehlisch > (19625) 19625 > (19625) 2.940000000000000e-001 > (19625) Foe-Ko-18 > (19625) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19625) samples 3 list $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 6.1958 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 6 7 2 0 0 0 0 M END > (19626) 19626 > (19626) B. Foehlisch > (19626) 19626 > (19626) 1.200000000000000e-001 > (19626) Foe-Ko-19 > (19626) B. Föhlisch, H. Korfant, H. Meining, W. Frey, Eur. J. Org. Chem. 2000, 1335-1344 > (19626) samples 3 list $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 5.6250 -2.7292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8708 -3.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1292 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -1.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9458 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 2 6 1 6 0 0 0 4 7 1 1 0 0 0 8 11 1 0 0 0 0 1 9 1 6 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 8 5 1 0 0 0 0 M END > (19627) 19627 > (19627) B. Foehlisch > (19627) 19627 > (19627) 1.000000000000000e-002 > (19627) Foe-Kr-8a > (19627) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19627) samples 3 list $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 5.4208 -2.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6667 -3.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6000 -1.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9250 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 1 0 0 0 10 11 1 0 0 0 0 11 3 1 0 0 0 0 10 5 1 0 0 0 0 M END > (19628) 19628 > (19628) B. Foehlisch > (19628) 19628 > (19628) 5.000000000000000e-002 > (19628) Foe-Kr-8b > (19628) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19628) samples 3 list $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 5.6250 -2.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8708 -3.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1292 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -1.9208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9458 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 2 6 1 6 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 4 9 1 1 0 0 0 10 12 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 10 5 1 0 0 0 0 M END > (19629) 19629 > (19629) B. Foehlisch > (19629) 19629 > (19629) 1.000000000000000e-001 > (19629) Foe-Kr-8c > (19629) B. Föhlisch,. G. Kreiselmeier, Tetrahedron 2001, 57, 10077-10088 > (19629) samples 3 list $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 5.9875 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -3.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8667 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -3.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -2.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 10 1 0 0 0 0 9 8 2 0 0 0 0 M END > (19630) 19630 > (19630) B. Foehlisch > (19630) liquid > (19630) 19630 > (19630) 1.000000000000000e+002 > (19630) mein36 > (19630) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19630) samples 3 list $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 6.0000 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -3.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2125 -3.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -1.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -2.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 1 2 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 7 5 2 0 0 0 0 M END > (19631) 19631 > (19631) B. Foehlisch > (19631) liquid > (19631) 19631 > (19631) 1.000000000000000e+002 > (19631) mein37 > (19631) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19631) samples 3 list $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 3.3375 -2.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1625 -2.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4250 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -2.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2792 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -2.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8250 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -4.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -3.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -3.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -2.7667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 12 1 0 0 0 0 9 7 2 0 0 0 0 10 1 1 0 0 0 0 11 3 2 0 0 0 0 12 10 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 8 2 0 0 0 0 18 8 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 22 1 0 0 0 0 24 21 2 0 0 0 0 25 23 2 0 0 0 0 9 6 1 0 0 0 0 3 4 1 0 0 0 0 24 25 1 0 0 0 0 M END > (19632) 19632 > (19632) B. Foehlisch > (19632) 19632 > (19632) 1.840000000000000e+001 > (19632) mein38 > (19632) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19632) samples 3 list $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 3.3375 -2.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1625 -2.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4250 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -2.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4958 -2.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2792 -2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -4.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -1.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -2.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -3.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -3.6792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -2.7667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 2 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 3 2 0 0 0 0 12 10 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 5 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 23 2 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 8 5 1 0 0 0 0 3 4 1 0 0 0 0 25 26 2 0 0 0 0 M END > (19633) 19633 > (19633) B. Foehlisch > (19633) 19633 > (19633) 2.160000000000000e+001 > (19633) mein39 > (19633) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19633) samples 3 list $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 4.5083 -2.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3333 -3.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -3.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4542 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -2.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9958 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1833 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -3.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -3.9625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 1 0 0 0 6 5 1 1 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 3 2 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 8 2 0 0 0 0 16 4 1 0 0 0 0 17 4 1 0 0 0 0 18 8 1 0 0 0 0 19 10 1 0 0 0 0 20 18 1 0 0 0 0 11 6 1 0 0 0 0 3 4 1 0 0 0 0 M END > (19634) 19634 > (19634) B. Foehlisch > (19634) 19634 > (19634) 2.210000000000000e+001 > (19634) mein40 > (19634) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19634) samples 3 list $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 4.5083 -2.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3333 -3.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -3.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6750 -2.4625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4542 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6042 -4.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -3.2542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.2542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -3.8417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -0.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 6 1 1 1 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 9 1 0 0 0 0 12 3 2 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 8 2 0 0 0 0 18 8 1 0 0 0 0 19 5 1 0 0 0 0 20 11 1 0 0 0 0 21 18 1 0 0 0 0 10 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > (19635) 19635 > (19635) B. Foehlisch > (19635) 19635 > (19635) 3.900000000000000e+001 > (19635) mein41 > (19635) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19635) samples 3 list $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 2.8250 0.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9250 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9292 0.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0083 0.8458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3167 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 -0.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -0.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 1.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 1 0 0 0 5 2 1 0 0 0 0 6 4 1 1 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 2 2 0 0 0 0 3 10 1 6 0 0 0 5 11 1 6 0 0 0 12 1 1 0 0 0 0 13 12 1 0 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > (19636) 19636 > (19636) B. Foehlisch > (19636) 19636 > (19636) 8.200000000000001e-001 > (19636) mein46 > (19636) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19636) samples 3 list $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 3.1083 0.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2083 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0625 0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 0.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4792 0.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6000 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.3375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -0.3375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 1.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 1 0 0 0 4 1 1 1 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 2 2 0 0 0 0 5 10 1 6 0 0 0 6 11 1 6 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 3 8 1 0 0 0 0 6 3 1 0 0 0 0 M END > (19637) 19637 > (19637) B. Foehlisch > (19637) 19637 > (19637) 2.390000000000000e+000 > (19637) mein47 > (19637) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19637) samples 3 list $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 5.5458 -1.9417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8667 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -1.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -1.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -0.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -1.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5250 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5208 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3375 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3375 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7500 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 14 1 0 0 0 0 10 5 1 0 0 0 0 11 2 2 0 0 0 0 12 2 1 0 0 0 0 13 5 2 0 0 0 0 14 1 1 0 0 0 0 15 12 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 16 2 0 0 0 0 19 18 1 0 0 0 0 20 17 2 0 0 0 0 21 19 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 21 20 1 0 0 0 0 M END > (19638) 19638 > (19638) B. Foehlisch > (19638) 19638 > (19638) 2.480000000000000e+001 > (19638) mein50 > (19638) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19638) samples 3 list $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 2.8875 -2.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0625 -2.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8625 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -1.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -4.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 10 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 14 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 7 2 0 0 0 0 14 1 1 0 0 0 0 15 12 1 0 0 0 0 16 15 1 0 0 0 0 17 2 1 0 0 0 0 18 16 2 0 0 0 0 19 16 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 6 2 1 0 0 0 0 2 9 1 0 0 0 0 21 22 2 0 0 0 0 M END > (19639) 19639 > (19639) B. Foehlisch > (19639) 19639 > (19639) 9.700000000000001e+000 > (19639) mein51 > (19639) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19639) samples 3 list $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 1.3583 0.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3375 0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 0.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4625 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 13 12 1 0 0 0 0 14 12 2 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 M END > (19640) 19640 > (19640) B. Foehlisch > (19640) 19640 > (19640) 6.799999999999999e-001 > (19640) mein57 > (19640) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19640) samples 3 list $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 3.2042 -2.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3875 -2.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1792 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 5 4 1 0 0 0 0 6 8 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 12 13 1 0 0 0 0 13 1 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 1 1 0 0 0 0 17 16 1 0 0 0 0 18 2 1 0 0 0 0 12 2 1 0 0 0 0 2 7 1 0 0 0 0 M END > (19641) 19641 > (19641) B. Foehlisch > (19641) 19641 > (19641) 1.000000000000000e+000 > (19641) mein58 > (19641) VDissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 > (19641) samples 3 list $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 5.5917 -4.0792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0875 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4167 -4.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7625 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -1.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7292 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 16 1 0 0 0 0 6 3 1 0 0 0 0 7 11 1 0 0 0 0 8 1 1 0 0 0 0 9 6 2 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 9 1 0 0 0 0 13 1 2 0 0 0 0 14 1 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 9 1 0 0 0 0 18 4 2 0 0 0 0 19 8 1 0 0 0 0 20 8 2 0 0 0 0 21 4 1 0 0 0 0 22 19 2 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 25 7 1 0 0 0 0 26 21 1 0 0 0 0 27 24 1 0 0 0 0 24 22 1 0 0 0 0 2 5 1 0 0 0 0 10 15 2 0 0 0 0 M END > (19642) 19642 > (19642) B. Foehlisch > (19642) 19642 > (19642) 9.800000000000001e-001 > (19642) mein59 > (19642) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 4.5958 -5.3167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1000 -2.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7667 -5.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3042 -3.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.8000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4250 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -6.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -4.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 17 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 13 1 0 0 0 0 9 1 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 2 1 0 0 0 0 14 10 1 0 0 0 0 15 1 2 0 0 0 0 16 1 2 0 0 0 0 17 10 1 0 0 0 0 18 4 2 0 0 0 0 19 9 1 0 0 0 0 20 9 2 0 0 0 0 21 4 1 0 0 0 0 22 19 2 0 0 0 0 23 20 1 0 0 0 0 24 23 2 0 0 0 0 25 5 1 0 0 0 0 26 8 1 0 0 0 0 27 21 1 0 0 0 0 28 24 1 0 0 0 0 24 22 1 0 0 0 0 2 6 1 0 0 0 0 11 12 2 0 0 0 0 M END > (19643) 19643 > (19643) B. Foehlisch > (19643) 19643 > (19643) 9.700000000000001e+000 > (19643) mein60 > (19643) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 4.1875 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2042 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -2.1875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6833 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -3.3167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8542 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -3.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -5.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -3.8917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 13 1 0 0 0 0 12 7 1 0 0 0 0 7 13 1 1 0 0 0 14 2 2 0 0 0 0 15 11 2 0 0 0 0 16 2 1 0 0 0 0 17 4 1 0 0 0 0 18 11 1 0 0 0 0 19 16 1 0 0 0 0 7 20 1 6 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 M END > (19644) 19644 > (19644) B. Foehlisch > (19644) 19644 > (19644) 1.700000000000000e+000 > (19644) mein69x > (19644) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1708 -1.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1875 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -1.4417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3792 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -1.4417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -2.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9833 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -3.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -2.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -3.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 1 1 0 0 0 0 11 9 1 0 0 0 0 12 13 1 0 0 0 0 9 13 1 1 0 0 0 14 2 2 0 0 0 0 15 12 2 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 5 1 0 0 0 0 19 12 1 0 0 0 0 20 16 1 0 0 0 0 9 21 1 6 0 0 0 7 3 1 0 0 0 0 3 11 1 0 0 0 0 M END > (19645) 19645 > (19645) B. Foehlisch > (19645) 19645 > (19645) 9.100000000000000e+000 > (19645) mein70x > (19645) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 19 19 0 0 0 0 0 0 0 0999 V2000 3.7083 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5208 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.2833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2500 -1.5042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4250 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 8 1 0 0 0 0 15 1 1 0 0 0 0 16 3 1 0 0 0 0 14 17 1 4 0 0 0 18 10 1 0 0 0 0 14 19 1 4 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 M CHG 2 9 -1 10 1 M END > (19646) 19646 > (19646) B. Foehlisch > (19646) 19646 > (19646) 6.100000000000000e-001 > (19646) mein76 > (19646) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 19 19 0 0 0 0 0 0 0 0999 V2000 3.7083 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5208 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.2833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2500 -1.5042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.0417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4250 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 2 2 0 0 0 0 13 3 2 0 0 0 0 14 8 1 0 0 0 0 15 1 1 0 0 0 0 16 3 1 0 0 0 0 14 17 1 1 0 0 0 18 10 1 0 0 0 0 14 19 1 6 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 M CHG 2 9 -1 10 1 M END > (19647) 19647 > (19647) B. Foehlisch > (19647) 19647 > (19647) 1.700000000000000e+000 > (19647) mein76x > (19647) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 20 20 0 0 0 0 0 0 0 0999 V2000 3.7083 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9000 -1.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9167 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -3.2833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2500 -1.5042 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8917 -2.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4250 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -4.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -3.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 2 0 0 0 0 7 1 1 0 0 0 0 8 14 1 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 11 15 1 0 0 0 0 12 4 2 0 0 0 0 13 5 2 0 0 0 0 14 9 1 0 0 0 0 15 1 1 0 0 0 0 16 5 1 0 0 0 0 17 14 1 0 0 0 0 18 2 1 0 0 0 0 19 11 1 0 0 0 0 20 14 1 0 0 0 0 6 2 1 0 0 0 0 2 8 1 0 0 0 0 M CHG 2 10 -1 11 1 M END > (19648) 19648 > (19648) B. Foehlisch > (19648) 19648 > (19648) 1.340000000000000e+000 > (19648) mein77 > (19648) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 3.7083 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9167 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.5042 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.5208 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4250 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -3.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3292 -1.5542 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.2125 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 12 1 6 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 10 15 1 1 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 M CHG 2 4 1 11 -1 M END > (19649) 19649 > (19649) B. Foehlisch > (19649) 19649 > (19649) 2.250000000000000e+000 > (19649) mein78n > (19649) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 3.6125 -1.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5500 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.7542 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.4375 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3250 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -2.3417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0167 -0.7417 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2.1167 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -3.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 2 1 1 0 0 0 8 1 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 12 1 1 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 10 15 1 6 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 M CHG 2 4 1 11 -1 M END > (19650) 19650 > (19650) B. Foehlisch > (19650) 19650 > (19650) 2.600000000000000e+000 > (19650) mein78x > (19650) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 4.1167 -2.0875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2958 -2.0917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0750 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -1.6792 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.9458 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -3.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5167 -1.6417 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 3.7917 -3.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -3.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 1 0 0 0 3 1 1 1 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 1 9 1 6 0 0 0 10 7 1 0 0 0 0 10 12 1 1 0 0 0 2 13 1 6 0 0 0 14 6 1 0 0 0 0 15 6 1 0 0 0 0 10 16 1 6 0 0 0 5 2 1 0 0 0 0 2 8 1 0 0 0 0 M CHG 2 6 1 11 -1 M END > (19651) 19651 > (19651) B. Foehlisch > (19651) 19651 > (19651) 3.000000000000000e-001 > (19651) mein79x > (19651) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 19 19 0 0 0 0 0 0 0 0999 V2000 4.9042 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7167 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -1.6167 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 3.5875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -2.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7167 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1458 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -3.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 11 1 0 0 0 0 9 5 2 0 0 0 0 10 3 1 0 0 0 0 11 1 1 0 0 0 0 12 6 1 0 0 0 0 13 2 1 0 0 0 0 14 2 2 0 0 0 0 15 4 2 0 0 0 0 16 6 2 0 0 0 0 17 4 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 8 1 13 -1 M END > (19652) 19652 > (19652) B. Foehlisch > (19652) 19652 > (19652) 1.800000000000000e+000 > (19652) mein80 > (19652) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 20 20 0 0 0 0 0 0 0 0999 V2000 3.3750 -2.0250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5542 -2.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3292 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.6167 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 1.7375 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -2.7417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1875 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 1 1 0 0 0 0 13 4 1 0 0 0 0 14 4 2 0 0 0 0 15 5 2 0 0 0 0 16 8 2 0 0 0 0 17 5 1 0 0 0 0 18 2 1 0 0 0 0 19 10 1 0 0 0 0 20 10 1 0 0 0 0 7 2 1 0 0 0 0 2 11 1 0 0 0 0 M CHG 2 10 1 13 -1 M END > (19653) 19653 > (19653) B. Foehlisch > (19653) 19653 > (19653) 9.800000000000001e-001 > (19653) mein81 > (19653) Dissertation H. Meining (as yet not published in a journal): H. Meining, Dissertation, Univ. Stuttgart, 1994 $$$$ -ISIS- 11220416162D 36 39 0 0 0 0 0 0 0 0999 V2000 8.3125 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -6.3750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0958 -6.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6042 -5.2292 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.3417 -4.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8042 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -5.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.9125 -5.1417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0958 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -4.4042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3375 -3.6708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8958 -5.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -6.7875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -6.3792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3000 -7.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2958 -8.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -8.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -8.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 1 1 0 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 7 2 0 0 0 0 20 8 2 0 0 0 0 21 4 1 0 0 0 0 22 3 1 0 0 0 0 23 12 1 0 0 0 0 24 23 1 0 0 0 0 25 15 2 0 0 0 0 26 15 1 0 0 0 0 27 16 2 0 0 0 0 28 16 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 28 2 0 0 0 0 32 27 1 0 0 0 0 33 25 1 0 0 0 0 34 26 2 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 10 5 1 0 0 0 0 32 36 2 0 0 0 0 4 6 1 0 0 0 0 33 35 2 0 0 0 0 M CHG 4 7 1 8 1 17 -1 18 -1 M END > (19654) 19654 > (19654) J.N. Vishwakarma > (19654) 19654 > (19654) 1.000000000000000e-001 > (19654) 2a > (19654) Molbank 2004, M367 $$$$ -ISIS- 11220416162D 38 41 0 0 0 0 0 0 0 0999 V2000 9.1875 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -5.7042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4792 -6.1292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8292 -4.2500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0750 -3.8750 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2000 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.8792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7625 -4.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4792 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -6.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -3.4083 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0708 -3.0333 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1083 -4.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7958 -4.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -6.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -5.7083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -4.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -7.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1750 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7292 -5.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -8.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -7.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -7.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -8.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 11 1 0 0 0 0 14 1 1 0 0 0 0 15 6 1 0 0 0 0 16 5 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 7 2 0 0 0 0 20 8 2 0 0 0 0 21 4 1 0 0 0 0 22 3 1 0 0 0 0 23 12 1 0 0 0 0 24 31 1 0 0 0 0 25 15 2 0 0 0 0 26 15 1 0 0 0 0 27 16 2 0 0 0 0 28 16 1 0 0 0 0 29 21 1 0 0 0 0 30 22 1 0 0 0 0 31 32 1 0 0 0 0 32 23 1 0 0 0 0 33 25 1 0 0 0 0 34 26 2 0 0 0 0 35 28 2 0 0 0 0 36 27 1 0 0 0 0 37 34 1 0 0 0 0 38 35 1 0 0 0 0 10 5 1 0 0 0 0 36 38 2 0 0 0 0 4 6 1 0 0 0 0 33 37 2 0 0 0 0 M CHG 4 7 1 8 1 17 -1 18 -1 M END > (19655) 19655 > (19655) J.N. Vishwakarma > (19655) 19655 > (19655) 1.000000000000000e-001 > (19655) 2b > (19655) Molbank 2004, M367 $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 6.7375 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -3.5417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.1750 -3.6833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.9208 -2.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -2.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -4.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -4.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 8 1 0 0 0 0 7 5 2 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 8 2 0 0 0 0 15 3 2 0 0 0 0 16 4 2 0 0 0 0 17 3 2 0 0 0 0 18 4 2 0 0 0 0 19 4 1 0 0 0 0 20 3 1 0 0 0 0 21 10 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 27 1 0 0 0 0 30 26 1 0 0 0 0 13 7 1 0 0 0 0 28 30 1 0 0 0 0 10 2 1 0 0 0 0 25 29 1 0 0 0 0 M END > (19656) 19656 > (19656) Danuta Branowska > (19656) 19656 > (19656) 5.000000000000000e-002 > (19656) M399-1 > (19656) Molbank 2004, M399 $$$$ -ISIS- 11220416162D 34 37 0 0 0 0 0 0 0 0999 V2000 5.9333 -3.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -3.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5750 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 3 2 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 12 6 2 0 0 0 0 13 4 1 0 0 0 0 14 3 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 7 1 0 0 0 0 18 8 1 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 22 1 0 0 0 0 26 21 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 23 1 0 0 0 0 32 24 1 0 0 0 0 33 27 1 0 0 0 0 34 29 1 0 0 0 0 7 10 1 0 0 0 0 8 4 1 0 0 0 0 28 34 1 0 0 0 0 30 33 1 0 0 0 0 M END > (19657) 19657 > (19657) Danuta Branowska > (19657) 19657 > (19657) 5.000000000000000e-002 > (19657) M399-3 > (19657) Molbank 2004, M399 $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 6.4958 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -3.0542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6833 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -3.1917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0500 -2.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -3.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 5 2 0 0 0 0 7 3 2 0 0 0 0 8 1 2 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 11 9 2 0 0 0 0 12 2 2 0 0 0 0 13 2 2 0 0 0 0 14 4 2 0 0 0 0 15 4 2 0 0 0 0 16 2 1 0 0 0 0 17 4 1 0 0 0 0 18 22 2 0 0 0 0 19 8 1 0 0 0 0 20 10 2 0 0 0 0 21 9 1 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 23 1 0 0 0 0 11 7 1 0 0 0 0 24 25 1 0 0 0 0 18 6 1 0 0 0 0 M END > (19658) 19658 > (19658) Danuta Branowska > (19658) 19658 > (19658) 5.000000000000000e-002 > (19658) M400-1 > (19658) Molbank 2004, M400 $$$$ -ISIS- 11220416162D 29 31 0 0 0 0 0 0 0 0999 V2000 5.7625 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -1.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 2 2 0 0 0 0 6 8 2 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 5 1 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 17 10 1 0 0 0 0 18 11 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 20 1 0 0 0 0 24 19 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 26 1 0 0 0 0 5 6 1 0 0 0 0 16 9 1 0 0 0 0 25 29 1 0 0 0 0 M END > (19659) 19659 > (19659) Danuta Branowska > (19659) 19659 > (19659) 5.000000000000000e-002 > (19659) M400-3 > (19659) Molbank 2004, M400 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 2.5042 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 12 2 0 0 0 0 15 11 1 0 0 0 0 16 14 1 0 0 0 0 15 16 2 0 0 0 0 M END > (19660) 19660 > (19660) Shadpour Mallakpour > (19660) 144-145 > (19660) 19660 > (19660) 3.000000000000000e-001 > (19660) Comp No 2 > (19660) Molecules 2003, 8, 359-362 $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 5.2542 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -6.3792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 15 2 0 0 0 0 11 10 1 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 9 1 0 0 0 0 17 16 1 0 0 0 0 10 14 1 0 0 0 0 M END > (19661) 19661 > (19661) Shadpour Mallakpour > (19661) 193-195 > (19661) 19661 > (19661) 3.000000000000000e-001 > (19661) Comp No 4 > (19661) Molecules 2003, 8, 359-362 $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 5.2542 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -5.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -6.3792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 12 1 0 0 0 0 10 1 2 0 0 0 0 11 2 2 0 0 0 0 12 15 2 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 3 9 2 0 0 0 0 M END > (19662) 19662 > (19662) Shadpour Mallakpour > (19662) 206-208 > (19662) 19662 > (19662) 3.000000000000000e-001 > (19662) Comp No 6 > (19662) Molecules 2003, 8, 359-362 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2542 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -6.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2875 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 16 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > (19663) 19663 > (19663) Shadpour Mallakpour > (19663) 115-117 > (19663) 19663 > (19663) 3.000000000000000e-001 > (19663) Comp No 8 > (19663) Molecules 2003, 8, 359-362 $$$$ -ISIS- 11220416162D 14 13 0 0 0 0 0 0 0 0999 V2000 5.2542 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 M END > (19664) 19664 > (19664) Shadpour Mallakpour > (19664) 96-98 > (19664) 19664 > (19664) 3.000000000000000e-001 > (19664) Comp No 10 > (19664) Molecules 2003, 8, 359-362 $$$$ -ISIS- 11220416162D 13 12 0 0 0 0 0 0 0 0999 V2000 5.2542 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2875 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0042 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 M END > (19665) 19665 > (19665) Shadpour Mallakpour > (19665) 94-96 > (19665) 19665 > (19665) 3.000000000000000e-001 > (19665) Comp No 12 > (19665) Molecules 2003, 8, 359-362 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0750 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -1.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -1.7792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -4.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2292 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 5 2 0 0 0 0 16 8 2 0 0 0 0 17 16 1 0 0 0 0 18 12 2 0 0 0 0 19 5 1 0 0 0 0 20 12 1 0 0 0 0 21 19 1 0 0 0 0 7 9 2 0 0 0 0 17 14 2 0 0 0 0 M END > (19666) 19666 > (19666) Grace Karminski-Zamola > (19666) 19666 > (19666) 5.000000000000000e-002 > (19666) 5 > (19666) Molecules 2002, 7, 871-884 $$$$ -ISIS- 11220416162D 46 51 0 0 0 0 0 0 0 0999 V2000 3.4917 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -8.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -8.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -7.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -6.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -9.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 -9.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -7.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -4.5292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -8.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -8.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -8.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -7.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -9.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -10.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -11.0417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -0.2167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -9.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -10.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -9.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -11.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 10 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 9 1 0 0 0 0 13 3 1 0 0 0 0 14 22 1 0 0 0 0 15 12 1 0 0 0 0 16 4 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 9 2 0 0 0 0 20 23 1 0 0 0 0 21 15 1 0 0 0 0 22 21 2 0 0 0 0 23 14 2 0 0 0 0 24 19 1 0 0 0 0 25 3 2 0 0 0 0 26 6 2 0 0 0 0 27 8 2 0 0 0 0 28 18 1 0 0 0 0 29 17 1 0 0 0 0 30 4 2 0 0 0 0 31 27 1 0 0 0 0 32 26 1 0 0 0 0 33 13 1 0 0 0 0 34 16 1 0 0 0 0 35 45 1 0 0 0 0 36 44 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 34 2 0 0 0 0 40 33 2 0 0 0 0 41 34 1 0 0 0 0 42 33 1 0 0 0 0 43 40 1 0 0 0 0 44 41 2 0 0 0 0 45 42 2 0 0 0 0 46 39 1 0 0 0 0 32 29 2 0 0 0 0 15 24 2 0 0 0 0 43 35 2 0 0 0 0 10 20 2 0 0 0 0 28 31 2 0 0 0 0 46 36 2 0 0 0 0 M END > (19667) 19667 > (19667) Grace Karminski-Zamola > (19667) 19667 > (19667) 5.000000000000000e-002 > (19667) 13 > (19667) Molecules 2002, 7, 871-884 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 5.3542 -6.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -6.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -5.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 -5.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -7.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -7.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 9 1 0 0 0 0 8 3 1 0 0 0 0 9 14 2 0 0 0 0 10 6 2 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 6 1 0 0 0 0 17 7 1 0 0 0 0 4 5 1 0 0 0 0 9 15 1 0 0 0 0 M END > (19668) 19668 > (19668) Grace Karminski-Zamola > (19668) 19668 > (19668) 1.000000000000000e+000 > (19668) 2b > (19668) Molecules 2002, 7, 871-884 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 6.9583 -6.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2167 -5.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -7.0250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -6.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1667 -6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6292 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -7.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4125 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 13 3 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 14 6 1 0 0 0 0 15 21 1 0 0 0 0 16 7 1 0 0 0 0 17 12 2 0 0 0 0 18 8 1 0 0 0 0 19 14 2 0 0 0 0 20 14 1 0 0 0 0 21 20 2 0 0 0 0 22 19 1 0 0 0 0 23 16 2 0 0 0 0 24 12 1 0 0 0 0 25 18 2 0 0 0 0 8 7 2 0 0 0 0 10 6 2 0 0 0 0 23 25 1 0 0 0 0 22 15 2 0 0 0 0 M END > (19669) 19669 > (19669) Grace Karminski-Zamola > (19669) 19669 > (19669) 5.000000000000000e-002 > (19669) 3b > (19669) Molecules 2002, 7, 871-884 $$$$ -ISIS- 11220416162D 33 38 0 0 0 0 0 0 0 0999 V2000 7.1542 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -4.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -6.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -6.0583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -5.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -6.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3625 -5.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5375 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2417 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8167 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -6.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 20 3 0 0 0 0 17 19 3 0 0 0 0 18 27 1 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 21 9 1 0 0 0 0 22 11 1 0 0 0 0 23 10 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 21 2 0 0 0 0 29 21 1 0 0 0 0 30 23 2 0 0 0 0 31 22 2 0 0 0 0 32 25 2 0 0 0 0 33 24 2 0 0 0 0 12 11 2 0 0 0 0 15 9 2 0 0 0 0 31 33 1 0 0 0 0 26 18 2 0 0 0 0 13 10 2 0 0 0 0 30 32 1 0 0 0 0 M END > (19670) 19670 > (19670) Grace Karminski-Zamola > (19670) 19670 > (19670) 5.000000000000000e-001 > (19670) 6a > (19670) Molecules 2002, 7, 871-884 $$$$ -ISIS- 11220416162D 33 38 0 0 0 0 0 0 0 0999 V2000 8.6750 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -5.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -5.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -7.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -7.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -6.6625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9708 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7583 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 -7.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8792 -6.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0542 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -6.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7625 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3375 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -7.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -7.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3458 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1292 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 20 3 0 0 0 0 17 19 3 0 0 0 0 18 27 1 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 21 9 1 0 0 0 0 22 11 1 0 0 0 0 23 10 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 21 2 0 0 0 0 29 21 1 0 0 0 0 30 23 2 0 0 0 0 31 22 2 0 0 0 0 32 25 2 0 0 0 0 33 24 2 0 0 0 0 12 11 2 0 0 0 0 15 9 2 0 0 0 0 31 33 1 0 0 0 0 26 18 2 0 0 0 0 13 10 2 0 0 0 0 30 32 1 0 0 0 0 M END > (19671) 19671 > (19671) Grace Karminski-Zamola > (19671) 19671 > (19671) 2.000000000000000e-001 > (19671) 6b > (19671) Molecules 2002, 7, 871-884 $$$$ -ISIS- 11220416162D 29 31 0 0 0 0 0 0 0 0999 V2000 5.2667 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -6.1250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8542 -7.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -6.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -8.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -5.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -8.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -8.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -8.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9917 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -7.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 8 1 0 0 0 0 14 20 2 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 18 13 1 0 0 0 0 19 13 2 0 0 0 0 20 19 1 0 0 0 0 21 18 2 0 0 0 0 22 14 1 0 0 0 0 23 10 1 0 0 0 0 24 10 2 0 0 0 0 25 17 1 0 0 0 0 26 22 1 0 0 0 0 27 24 1 0 0 0 0 28 23 2 0 0 0 0 29 27 2 0 0 0 0 28 29 1 0 0 0 0 21 14 1 0 0 0 0 17 16 1 0 0 0 0 M END > (19672) 19672 > (19672) Hamdi M. Hassaneen > (19672) 19672 > (19672) 5.000000000000000e-001 > (19672) HST34 > (19672) MCP021201 $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 4.5542 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -7.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -6.2833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -5.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -7.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -7.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -5.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -5.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -7.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -4.2958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5787 -7.6280 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9919 -8.3421 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9906 -6.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 11 2 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 5 1 0 0 0 0 14 7 1 0 0 0 0 15 22 1 0 0 0 0 16 14 1 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 13 1 0 0 0 0 20 13 2 0 0 0 0 21 20 1 0 0 0 0 22 19 2 0 0 0 0 9 10 2 0 0 0 0 15 21 2 0 0 0 0 12 6 1 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 6 23 1 0 0 0 0 M CHG 2 23 1 24 -1 M END > (19673) 19673 > (19673) Hamdi M. Hassaneen > (19673) 19673 > (19673) 5.000000000000000e-001 > (19673) H7 > (19673) MCP021201 $$$$ -ISIS- 11220416162D 33 36 0 0 0 0 0 0 0 0999 V2000 5.8333 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -6.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5333 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -5.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -4.9708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -8.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -6.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -7.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 -4.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -8.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -6.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8083 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 -3.1738 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1032 -3.5780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3744 -2.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 -9.4670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4439 -9.8737 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8728 -9.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 24 2 0 0 0 0 12 23 1 0 0 0 0 13 6 2 0 0 0 0 14 10 1 0 0 0 0 15 7 2 0 0 0 0 16 13 1 0 0 0 0 17 8 2 0 0 0 0 18 8 1 0 0 0 0 19 9 2 0 0 0 0 20 9 1 0 0 0 0 21 17 1 0 0 0 0 22 20 2 0 0 0 0 23 18 2 0 0 0 0 24 19 1 0 0 0 0 25 7 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 5 4 2 0 0 0 0 22 11 1 0 0 0 0 12 21 2 0 0 0 0 14 16 2 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 11 28 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 12 31 1 0 0 0 0 M CHG 4 28 1 29 -1 31 1 32 -1 M END > (19674) 19674 > (19674) Hamdi M. Hassaneen > (19674) 19674 > (19674) 5.000000000000000e-001 > (19674) H28 > (19674) MCP021201 $$$$ -ISIS- 11220416162D 33 36 0 0 0 0 0 0 0 0999 V2000 6.2958 -6.1708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6583 -6.6875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9750 -6.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4833 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -7.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -5.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -9.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -5.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -7.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -8.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -8.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -5.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -3.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -9.9587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9118 -10.3644 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3407 -10.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 3 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 20 1 0 0 0 0 14 6 2 0 0 0 0 15 12 1 0 0 0 0 16 7 2 0 0 0 0 17 14 1 0 0 0 0 18 9 2 0 0 0 0 19 9 1 0 0 0 0 20 19 2 0 0 0 0 21 18 1 0 0 0 0 22 11 2 0 0 0 0 23 11 1 0 0 0 0 24 7 1 0 0 0 0 25 23 2 0 0 0 0 26 22 1 0 0 0 0 27 26 2 0 0 0 0 28 24 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 3 4 2 0 0 0 0 13 21 2 0 0 0 0 25 27 1 0 0 0 0 15 17 2 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 13 31 1 0 0 0 0 M CHG 2 31 1 32 -1 M END > (19675) 19675 > (19675) Hamdi M. Hassaneen > (19675) 19675 > (19675) 5.000000000000000e-001 > (19675) H32 > (19675) MCP021201 $$$$ -ISIS- 11220416162D 33 36 0 0 0 0 0 0 0 0999 V2000 6.8500 -4.3792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5750 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2425 -4.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8255 -3.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -2.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -6.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0375 -5.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -7.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -8.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -3.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -8.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -8.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 -9.6670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9743 -10.0769 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4115 -10.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -5.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1266 -4.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -6.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3786 -6.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1791 -7.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7628 -6.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -5.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7447 -5.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 17 21 1 0 0 0 0 18 15 2 0 0 0 0 19 16 2 0 0 0 0 20 16 1 0 0 0 0 21 20 2 0 0 0 0 22 19 1 0 0 0 0 12 13 2 0 0 0 0 17 22 2 0 0 0 0 2 1 2 0 0 0 0 6 7 2 0 0 0 0 1 4 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 17 23 1 0 0 0 0 7 8 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 1 14 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 28 29 2 0 0 0 0 4 5 2 0 0 0 0 29 30 1 0 0 0 0 1 3 2 0 0 0 0 30 31 2 0 0 0 0 5 6 1 0 0 0 0 31 32 1 0 0 0 0 11 10 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 10 28 1 0 0 0 0 M CHG 2 23 1 24 -1 M END > (19676) 19676 > (19676) Hamdi M. Hassaneen > (19676) 19676 > (19676) 5.000000000000000e-001 > (19676) EST 57 > (19676) MCP021201 $$$$ -ISIS- 11220416162D 31 34 0 0 0 0 0 0 0 0999 V2000 3.5250 -4.4917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2333 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8083 -5.7208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2333 -5.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -5.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -3.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -8.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 15 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 13 2 0 0 0 0 15 10 1 0 0 0 0 16 7 2 0 0 0 0 17 11 2 0 0 0 0 18 11 1 0 0 0 0 19 7 1 0 0 0 0 20 24 1 0 0 0 0 21 12 1 0 0 0 0 22 14 1 0 0 0 0 23 17 1 0 0 0 0 24 18 2 0 0 0 0 25 20 1 0 0 0 0 26 19 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 26 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 14 12 1 0 0 0 0 23 20 2 0 0 0 0 M END > (19677) 19677 > (19677) Hamdi M. Hassaneen > (19677) 19677 > (19677) 5.000000000000000e-001 > (19677) IQ 43 > (19677) MCP021201 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 4.1042 -3.6875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1083 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -4.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -4.7667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3875 -3.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -4.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -3.0125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -5.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -6.1792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9583 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 11 10 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 10 2 0 0 0 0 16 8 1 0 0 0 0 17 9 2 0 0 0 0 18 11 2 0 0 0 0 19 13 1 0 0 0 0 20 18 1 0 0 0 0 21 14 2 0 0 0 0 22 21 1 0 0 0 0 23 12 2 0 0 0 0 24 23 1 0 0 0 0 25 16 2 0 0 0 0 26 16 1 0 0 0 0 27 24 2 0 0 0 0 28 25 1 0 0 0 0 29 26 2 0 0 0 0 30 29 1 0 0 0 0 5 7 1 0 0 0 0 4 9 1 0 0 0 0 19 20 2 0 0 0 0 28 30 2 0 0 0 0 21 27 1 0 0 0 0 M END > (19678) 19678 > (19678) Hamdi M. Hassaneen > (19678) 19678 > (19678) 5.000000000000000e-001 > (19678) IR 44 > (19678) MCP021201 $$$$ -ISIS- 11220416162D 32 36 0 0 0 0 0 0 0 0999 V2000 4.2000 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -4.2083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8750 -4.6167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0417 -5.4250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8625 -5.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -4.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -7.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 17 1 0 0 0 0 9 6 2 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 13 1 0 0 0 0 15 4 1 0 0 0 0 16 7 2 0 0 0 0 17 10 1 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 15 2 0 0 0 0 23 18 2 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 22 1 0 0 0 0 28 21 2 0 0 0 0 29 24 2 0 0 0 0 30 23 1 0 0 0 0 31 27 2 0 0 0 0 32 29 1 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 30 32 2 0 0 0 0 28 31 1 0 0 0 0 14 12 2 0 0 0 0 M END > (19679) 19679 > (19679) Hamdi M. Hassaneen > (19679) 19679 > (19679) 5.000000000000000e-001 > (19679) I 10 > (19679) MCP021201 $$$$ -ISIS- 11220416162D 36 41 0 0 0 0 0 0 0 0999 V2000 5.9292 -4.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7125 -3.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3667 -4.9000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0375 -3.6708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8917 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -4.4500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -5.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -2.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5083 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0958 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0875 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -8.1917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3292 -3.6625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 10 2 0 0 0 0 14 6 2 0 0 0 0 15 7 2 0 0 0 0 16 13 1 0 0 0 0 17 9 2 0 0 0 0 18 10 1 0 0 0 0 19 11 1 0 0 0 0 20 11 2 0 0 0 0 21 22 1 0 0 0 0 22 18 2 0 0 0 0 23 12 2 0 0 0 0 24 12 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 23 1 0 0 0 0 28 19 2 0 0 0 0 29 24 2 0 0 0 0 30 20 1 0 0 0 0 31 26 1 0 0 0 0 32 25 1 0 0 0 0 33 16 1 0 0 0 0 34 21 1 0 0 0 0 35 33 2 0 0 0 0 36 34 2 0 0 0 0 5 8 2 0 0 0 0 4 7 1 0 0 0 0 28 26 1 0 0 0 0 27 25 2 0 0 0 0 16 21 2 0 0 0 0 35 36 1 0 0 0 0 M END > (19680) 19680 > (19680) Hamdi M. Hassaneen > (19680) 19680 > (19680) 5.000000000000000e-001 > (19680) N75 > (19680) MCP021201 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 4.7083 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -7.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -8.1958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -8.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -6.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -6.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -8.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -9.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -10.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 -9.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -9.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -8.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -7.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -7.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 -7.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1724 -7.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 -7.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -6.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3459 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4118 -7.0318 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8253 -7.7457 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8234 -6.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 6 3 2 0 0 0 0 12 13 1 0 0 0 0 7 5 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 8 6 1 0 0 0 0 2 15 1 0 0 0 0 9 4 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 2 1 2 0 0 0 0 17 18 1 0 0 0 0 3 1 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 4 1 1 0 0 0 0 10 11 1 0 0 0 0 5 3 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 22 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > (19681) 19681 > (19681) Hamdi M. Hassaneen > (19681) 19681 > (19681) 5.000000000000000e-001 > (19681) MH2 > (19681) MCP021201 $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 3.9917 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -3.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.2917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -4.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -6.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -7.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 6 1 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 12 1 0 0 0 0 12 10 2 0 0 0 0 13 5 1 0 0 0 0 14 7 1 0 0 0 0 15 22 2 0 0 0 0 16 24 2 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 19 13 2 0 0 0 0 20 14 1 0 0 0 0 21 14 2 0 0 0 0 22 21 1 0 0 0 0 23 20 2 0 0 0 0 24 19 1 0 0 0 0 25 18 2 0 0 0 0 26 8 1 0 0 0 0 27 11 1 0 0 0 0 28 16 1 0 0 0 0 29 26 2 0 0 0 0 30 27 2 0 0 0 0 16 25 1 0 0 0 0 23 15 1 0 0 0 0 8 11 2 0 0 0 0 29 30 1 0 0 0 0 M END > (19682) 19682 > (19682) Hamdi M. Hassaneen > (19682) 19682 > (19682) 5.000000000000000e-001 > (19682) N 2 > (19682) MCP021201 $$$$ -ISIS- 11220416162D 34 38 0 0 0 0 0 0 0 0999 V2000 6.8833 -7.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -8.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -7.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -8.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -9.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -5.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5292 -5.8042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2083 -6.2000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -5.4125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.5750 -6.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -4.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -4.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -4.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -4.8667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -5.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 -3.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -6.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -7.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -7.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -5.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 6 1 0 0 0 0 13 12 1 0 0 0 0 14 7 1 0 0 0 0 15 13 2 0 0 0 0 1 9 1 0 0 0 0 16 15 1 0 0 0 0 17 10 1 0 0 0 0 18 7 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 21 16 2 0 0 0 0 22 21 1 0 0 0 0 23 17 1 0 0 0 0 24 17 2 0 0 0 0 25 27 1 0 0 0 0 26 24 1 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 29 18 2 0 0 0 0 30 18 1 0 0 0 0 31 30 2 0 0 0 0 32 29 1 0 0 0 0 33 31 1 0 0 0 0 11 9 2 0 0 0 0 14 13 1 0 0 0 0 25 26 2 0 0 0 0 33 32 2 0 0 0 0 20 22 2 0 0 0 0 14 34 2 0 0 0 0 M END > (19683) 19683 > (19683) Hamdi M. Hassaneen > (19683) 19683 > (19683) 5.000000000000000e-001 > (19683) SW 6 > (19683) MCP021201 $$$$ -ISIS- 11220416162D 32 37 0 0 0 0 0 0 0 0999 V2000 5.4458 -5.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9167 -6.6083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9542 -5.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7125 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -7.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 -7.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -5.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -8.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6156 -3.9472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3554 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5262 -3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -3.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 7 2 0 0 0 0 13 6 2 0 0 0 0 14 5 1 0 0 0 0 15 9 2 0 0 0 0 16 8 2 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 14 2 0 0 0 0 20 14 1 0 0 0 0 21 16 1 0 0 0 0 22 15 1 0 0 0 0 23 20 2 0 0 0 0 24 17 2 0 0 0 0 25 18 1 0 0 0 0 26 19 1 0 0 0 0 27 24 1 0 0 0 0 28 23 1 0 0 0 0 9 8 1 0 0 0 0 5 4 2 0 0 0 0 22 21 2 0 0 0 0 27 25 2 0 0 0 0 28 26 2 0 0 0 0 10 29 1 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 10 2 0 0 0 0 M END > (19684) 19684 > (19684) Hamdi M. Hassaneen > (19684) 19684 > (19684) 5.000000000000000e-001 > (19684) ID 28 > (19684) MCP021201 $$$$ -ISIS- 11220416162D 29 32 0 0 0 0 0 0 0 0999 V2000 3.0583 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -5.3375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3542 -5.3375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -6.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -6.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -3.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 2 1 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 16 13 2 0 0 0 0 17 13 1 0 0 0 0 18 6 1 0 0 0 0 19 10 1 0 0 0 0 20 12 1 0 0 0 0 21 15 1 0 0 0 0 22 17 2 0 0 0 0 23 16 1 0 0 0 0 24 22 1 0 0 0 0 25 19 1 0 0 0 0 26 18 1 0 0 0 0 27 24 1 0 0 0 0 28 21 1 0 0 0 0 29 20 1 0 0 0 0 6 5 2 0 0 0 0 25 11 1 0 0 0 0 23 24 2 0 0 0 0 12 15 1 0 0 0 0 M END > (19685) 19685 > (19685) Hamdi M. Hassaneen > (19685) 19685 > (19685) 5.000000000000000e-001 > (19685) THN 14 > (19685) MCP021201 $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 5.6292 -5.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 -4.6792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0375 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -5.9042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0375 -5.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 -5.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -5.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -3.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -9.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 12 1 0 0 0 0 16 8 1 0 0 0 0 17 14 2 0 0 0 0 18 1 1 0 0 0 0 19 11 2 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 15 1 0 0 0 0 23 20 2 0 0 0 0 24 19 1 0 0 0 0 25 23 1 0 0 0 0 26 14 1 0 0 0 0 27 25 1 0 0 0 0 28 22 1 0 0 0 0 29 21 1 0 0 0 0 30 26 1 0 0 0 0 5 3 2 0 0 0 0 10 16 1 0 0 0 0 13 15 2 0 0 0 0 24 25 2 0 0 0 0 M END > (19686) 19686 > (19686) Hamdi M. Hassaneen > (19686) 19686 > (19686) 5.000000000000000e-001 > (19686) IQ 19 > (19686) MCP021201 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 2.8417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -4.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5625 -4.0042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -4.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -5.7333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -6.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 12 2 0 0 0 0 14 4 1 0 0 0 0 15 8 2 0 0 0 0 16 7 2 0 0 0 0 17 9 2 0 0 0 0 18 12 1 0 0 0 0 19 14 2 0 0 0 0 20 14 1 0 0 0 0 21 18 2 0 0 0 0 22 13 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 24 1 0 0 0 0 26 11 2 0 0 0 0 27 10 2 0 0 0 0 28 25 1 0 0 0 0 29 26 1 0 0 0 0 30 27 1 0 0 0 0 10 11 1 0 0 0 0 6 3 2 0 0 0 0 29 30 2 0 0 0 0 25 23 2 0 0 0 0 22 21 1 0 0 0 0 M END > (19687) 19687 > (19687) Hamdi M. Hassaneen > (19687) 19687 > (19687) 5.000000000000000e-001 > (19687) ID 1 > (19687) MCP021201 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 4.8417 -6.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5333 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -6.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0167 -7.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -5.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -8.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -3.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -8.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6333 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -6.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0322 -4.5716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7521 -4.9745 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0211 -3.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 6 2 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 21 1 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 9 2 0 0 0 0 17 14 1 0 0 0 0 18 15 1 0 0 0 0 19 11 2 0 0 0 0 20 11 1 0 0 0 0 21 20 2 0 0 0 0 22 19 1 0 0 0 0 23 13 1 0 0 0 0 24 13 2 0 0 0 0 25 24 1 0 0 0 0 26 23 2 0 0 0 0 27 26 1 0 0 0 0 4 5 1 0 0 0 0 9 7 1 0 0 0 0 17 18 2 0 0 0 0 27 25 2 0 0 0 0 12 22 2 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 12 28 1 0 0 0 0 M CHG 2 28 1 29 -1 M END > (19688) 19688 > (19688) Hamdi M. Hassaneen > (19688) 19688 > (19688) 5.000000000000000e-001 > (19688) PP 3 > (19688) MCP021201 $$$$ -ISIS- 11220416162D 37 42 0 0 0 0 0 0 0 0999 V2000 5.9917 -6.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3042 -6.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9917 -7.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -6.4708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6833 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -7.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -5.6667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -6.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -8.8750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -7.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -6.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -9.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -8.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -8.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -8.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -8.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -8.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -4.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -9.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 -4.1613 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4429 -4.3664 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.4218 -3.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 5 1 0 0 0 0 11 9 2 0 0 0 0 12 4 1 0 0 0 0 13 10 1 0 0 0 0 14 2 1 0 0 0 0 15 22 1 0 0 0 0 16 8 2 0 0 0 0 17 10 2 0 0 0 0 18 13 1 0 0 0 0 19 17 1 0 0 0 0 20 12 2 0 0 0 0 21 12 1 0 0 0 0 22 21 2 0 0 0 0 23 20 1 0 0 0 0 24 11 1 0 0 0 0 25 14 1 0 0 0 0 26 14 2 0 0 0 0 27 24 2 0 0 0 0 28 24 1 0 0 0 0 29 26 1 0 0 0 0 30 25 2 0 0 0 0 31 28 2 0 0 0 0 32 27 1 0 0 0 0 33 30 1 0 0 0 0 34 32 2 0 0 0 0 8 9 1 0 0 0 0 6 5 2 0 0 0 0 15 23 2 0 0 0 0 19 18 2 0 0 0 0 33 29 2 0 0 0 0 31 34 1 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 15 35 1 0 0 0 0 M CHG 2 35 1 36 -1 M END > (19689) 19689 > (19689) Hamdi M. Hassaneen > (19689) 19689 > (19689) 5.000000000000000e-001 > (19689) SW 210 > (19689) MCP021201 $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 5.4083 -5.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -5.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -6.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -6.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0708 -7.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -6.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -4.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 -8.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -6.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7042 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -7.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6510 -8.5736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4441 -9.3628 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.4388 -8.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 3 1 0 0 0 0 8 2 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 7 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 11 1 0 0 0 0 15 11 2 0 0 0 0 16 12 2 0 0 0 0 17 12 1 0 0 0 0 18 13 2 0 0 0 0 19 13 1 0 0 0 0 20 19 2 0 0 0 0 21 17 2 0 0 0 0 22 16 1 0 0 0 0 23 18 1 0 0 0 0 24 21 1 0 0 0 0 25 20 1 0 0 0 0 6 9 2 0 0 0 0 25 23 2 0 0 0 0 24 22 2 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 6 26 1 0 0 0 0 M CHG 2 26 1 27 -1 M END > (19690) 19690 > (19690) Hamdi M. Hassaneen > (19690) 19690 > (19690) 5.000000000000000e-001 > (19690) AND 16 > (19690) MCP021201 $$$$ -ISIS- 11220416162D 23 26 0 0 0 0 0 0 0 0999 V2000 1.3083 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -3.2542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1167 -2.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -2.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0125 -3.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -0.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -1.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -4.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 -0.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 15 13 2 0 0 0 0 16 13 1 0 0 0 0 17 12 1 0 0 0 0 18 14 2 0 0 0 0 19 14 1 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 19 2 0 0 0 0 23 22 1 0 0 0 0 6 5 1 0 0 0 0 10 12 2 0 0 0 0 8 11 2 0 0 0 0 21 23 2 0 0 0 0 M END > (19691) 19691 > (19691) Hamdi M. Hassaneen > (19691) 19691 > (19691) 5.000000000000000e-001 > (19691) EST 106 > (19691) MCP021201 $$$$ -ISIS- 11220416162D 19 19 0 0 0 0 0 0 0 0999 V2000 4.1750 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -5.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -7.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -7.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -7.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -4.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -8.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 14 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 3 1 0 0 0 0 13 9 1 0 0 0 0 14 18 1 0 0 0 0 15 2 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 19 1 0 0 0 0 19 15 1 0 0 0 0 8 11 2 0 0 0 0 M END > (19692) 19692 > (19692) Jesse L. Grey > (19692) 75-77 > (19692) 19692 > (19692) 4.850000000000000e-001 > (19692) IDT 6 > (19692) Molecules 2002, 7, 777-790 $$$$ -ISIS- 11220416162D 20 20 0 0 0 0 0 0 0 0999 V2000 4.1750 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -5.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -7.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -6.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1875 -7.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -7.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -4.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -8.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 14 1 0 0 0 0 6 5 2 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 9 1 0 0 0 0 11 5 1 0 0 0 0 12 3 1 0 0 0 0 13 9 1 0 0 0 0 14 19 1 0 0 0 0 15 2 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 10 8 2 0 0 0 0 M END > (19693) 19693 > (19693) Jesse L. Grey > (19693) liquid > (19693) 19693 > (19693) 3.330000000000000e-001 > (19693) IDT 7 > (19693) Molecules 2002, 7, 777-790 $$$$ -ISIS- 11220416162D 25 25 0 0 0 0 0 0 0 0999 V2000 2.1792 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -2.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -4.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1417 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -1.6756 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1701 -1.1734 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7169 -2.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 4 2 0 0 0 0 8 6 2 0 0 0 0 9 16 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 2 1 0 0 0 0 15 8 1 0 0 0 0 16 21 1 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 19 13 1 0 0 0 0 20 15 1 0 0 0 0 21 22 1 0 0 0 0 22 20 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 2 23 1 0 0 0 0 M CHG 2 23 1 24 -1 M END > (19694) 19694 > (19694) Jesse L. Grey > (19694) 19694 > (19694) 8.500000000000002e-002 > (19694) IDT 8 > (19694) Molecules 2002, 7, 777-790 $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 5.1417 -4.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8636 -5.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 -4.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -5.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -4.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1438 -4.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2411 -6.5467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1042 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5265 -6.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 -6.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 -5.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8126 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8121 -6.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -5.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -5.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2412 -7.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9555 -6.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6578 -7.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -5.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 8 1 0 0 0 0 1 9 1 0 0 0 0 8 2 2 0 0 0 0 9 14 1 0 0 0 0 21 20 2 0 0 0 0 10 15 1 1 0 0 0 2 5 1 0 0 0 0 6 15 1 1 0 0 0 14 6 1 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 6 12 1 0 0 0 0 4 3 1 0 0 0 0 12 16 2 0 0 0 0 3 7 2 0 0 0 0 16 19 1 0 0 0 0 19 13 2 0 0 0 0 7 21 1 0 0 0 0 13 17 1 0 0 0 0 20 22 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 3 2 1 0 0 0 0 13 11 1 0 0 0 0 22 26 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 1 10 1 1 0 0 0 11 25 1 0 0 0 0 M END > (19695) 19695 > (19695) Shu-Kun Lin > (19695) 75 > (19695) 19695 > (19695) 8.700000000000001e-002 > (19695) Lin9a/1 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.0542 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 -2.5378 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2918 -3.2527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2932 -1.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 14 1 0 0 0 0 10 5 1 0 0 0 0 15 13 2 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 4 16 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > (19696) 19696 > (19696) Rajive Gupta > (19696) 96 > (19696) 19696 > (19696) 1.250000000000000e-001 > (19696) B-3 > (19696) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 6.4750 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -5.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5375 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9583 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 13 2 0 0 0 0 16 11 1 0 0 0 0 12 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > (19697) 19697 > (19697) Rajive Gupta > (19697) 105 > (19697) 19697 > (19697) 1.400000000000000e-001 > (19697) B-4 > (19697) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.2917 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -3.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5292 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 11 15 2 0 0 0 0 14 12 1 0 0 0 0 M END > (19698) 19698 > (19698) Rajive Gupta > (19698) 145 > (19698) 19698 > (19698) 1.500000000000000e-001 > (19698) B-5 > (19698) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 7.4125 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -4.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2375 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -6.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6458 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6458 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4708 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 9 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 14 16 2 0 0 0 0 6 10 2 0 0 0 0 M END > (19699) 19699 > (19699) Rajive Gupta > (19699) 156 > (19699) 19699 > (19699) 1.250000000000000e-001 > (19699) B-7 > (19699) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 6.0542 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -5.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -7.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -8.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -9.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 9 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 4 1 0 0 0 0 13 4 2 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 16 2 0 0 0 0 15 17 1 0 0 0 0 6 10 2 0 0 0 0 M END > (19700) 19700 > (19700) Rajive Gupta > (19700) 153 > (19700) 19700 > (19700) 1.200000000000000e-001 > (19700) B-8 > (19700) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 6.0542 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -5.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -4.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -7.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -6.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -8.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 11 2 0 0 0 0 16 15 1 0 0 0 0 14 16 2 0 0 0 0 12 7 2 0 0 0 0 M END > (19701) 19701 > (19701) Rajive Gupta > (19701) 124-125 > (19701) 19701 > (19701) 1.900000000000000e-001 > (19701) B-9 > (19701) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 2.9419 -2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5252 -2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -3.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 -3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 -2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -2.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -1.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -0.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 -2.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2479 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4209 -0.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -4.4086 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7544 -5.1211 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9954 -4.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 4 16 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > (19702) 19702 > (19702) Rajive Gupta > (19702) 155 > (19702) 19702 > (19702) 1.150000000000000e-001 > (19702) B-12 > (19702) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2878 -2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -3.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1053 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 -2.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 -2.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -0.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5932 -2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0107 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5896 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -4.3371 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0362 -4.3331 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2701 -5.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 3 16 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > (19703) 19703 > (19703) Rajive Gupta > (19703) 198 > (19703) 19703 > (19703) 1.750000000000000e-001 > (19703) B-13 > (19703) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 5.3875 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -7.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -5.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 5 2 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 10 1 0 0 0 0 15 12 2 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (19704) 19704 > (19704) Rajive Gupta > (19704) 67 > (19704) 19704 > (19704) 1.500000000000000e-001 > (19704) B-15 > (19704) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 3.8500 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -6.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -7.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -5.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 12 1 0 0 0 0 10 3 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 7 1 0 0 0 0 16 7 2 0 0 0 0 17 8 2 0 0 0 0 18 8 1 0 0 0 0 19 16 1 0 0 0 0 20 17 1 0 0 0 0 21 18 2 0 0 0 0 22 15 2 0 0 0 0 23 19 2 0 0 0 0 24 21 1 0 0 0 0 20 24 2 0 0 0 0 9 14 2 0 0 0 0 23 22 1 0 0 0 0 M END > (19705) 19705 > (19705) Rajive Gupta > (19705) 115 > (19705) 19705 > (19705) 1.900000000000000e-001 > (19705) B-22 > (19705) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 5.3167 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -3.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 11 2 0 0 0 0 16 13 2 0 0 0 0 17 12 1 0 0 0 0 18 14 2 0 0 0 0 19 16 1 0 0 0 0 17 19 2 0 0 0 0 5 8 2 0 0 0 0 15 18 1 0 0 0 0 M END > (19706) 19706 > (19706) Rajive Gupta > (19706) 105 > (19706) 19706 > (19706) 1.000000000000000e-001 > (19706) B-23 > (19706) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 5.2542 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -7.1417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2625 -5.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9792 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -8.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -9.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -7.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -9.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -8.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -9.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 1 2 0 0 0 0 10 2 2 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 11 2 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 16 12 1 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 13 1 0 0 0 0 21 17 1 0 0 0 0 22 19 1 0 0 0 0 3 8 1 0 0 0 0 20 21 2 0 0 0 0 18 22 2 0 0 0 0 M END > (19707) 19707 > (19707) Rajive Gupta > (19707) 194 > (19707) 19707 > (19707) 5.000000000000000e-002 > (19707) B-24 > (19707) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 5.5167 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -4.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 10 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 4 1 0 0 0 0 12 4 2 0 0 0 0 13 6 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 15 2 0 0 0 0 16 14 1 0 0 0 0 9 6 2 0 0 0 0 M END > (19708) 19708 > (19708) Rajive Gupta > (19708) 70 > (19708) 19708 > (19708) 1.600000000000000e-001 > (19708) B-25 > (19708) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.1333 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -0.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 -3.4398 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7250 -3.0262 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4376 -4.2648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 10 8 2 0 0 0 0 13 15 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 3 16 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > (19709) 19709 > (19709) Rajive Gupta > (19709) 139 > (19709) 19709 > (19709) 1.300000000000000e-001 > (19709) B-27 > (19709) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 6.0500 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -1.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -2.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 0.4120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 -3.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 5 1 0 0 0 0 9 8 2 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 7 4 2 0 0 0 0 13 12 2 0 0 0 0 4 14 1 0 0 0 0 2 1 2 0 0 0 0 14 15 2 0 0 0 0 3 1 1 0 0 0 0 15 16 1 0 0 0 0 4 2 1 0 0 0 0 16 17 2 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 6 1 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 7 6 1 0 0 0 0 17 20 1 0 0 0 0 5 21 2 0 0 0 0 M END > (19710) 19710 > (19710) Rajive Gupta > (19710) 115 > (19710) 19710 > (19710) 2.200000000000000e-001 > (19710) B-32 > (19710) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 5.3958 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -2.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -4.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 5 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 17 12 2 0 0 0 0 18 14 2 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 4 7 2 0 0 0 0 16 20 2 0 0 0 0 19 15 2 0 0 0 0 M END > (19711) 19711 > (19711) Rajive Gupta > (19711) 123 > (19711) 19711 > (19711) 1.000000000000000e-001 > (19711) B-33 > (19711) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 4.3750 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -5.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -3.6417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -6.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -6.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 5 2 0 0 0 0 12 6 2 0 0 0 0 13 10 2 0 0 0 0 14 10 1 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 19 14 2 0 0 0 0 20 15 1 0 0 0 0 21 16 2 0 0 0 0 22 13 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 20 24 2 0 0 0 0 12 17 1 0 0 0 0 22 23 2 0 0 0 0 M END > (19712) 19712 > (19712) Rajive Gupta > (19712) 152 > (19712) 19712 > (19712) 1.500000000000000e-001 > (19712) B-38 > (19712) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 7.3708 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -4.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -5.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -5.8792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 -6.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -3.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -4.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -7.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -8.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -8.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 13 14 1 0 0 0 0 14 12 2 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 4 7 2 0 0 0 0 15 13 2 0 0 0 0 20 21 2 0 0 0 0 M END > (19713) 19713 > (19713) Rajive Gupta > (19713) 120 > (19713) 19713 > (19713) 1.100000000000000e-001 > (19713) B-44 > (19713) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.8292 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -3.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -5.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -5.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -5.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 3 2 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 10 2 0 0 0 0 15 12 2 0 0 0 0 16 14 1 0 0 0 0 13 16 2 0 0 0 0 15 11 1 0 0 0 0 M END > (19714) 19714 > (19714) Rajive Gupta > (19714) 105 > (19714) 19714 > (19714) 2.200000000000000e-001 > (19714) B-46 > (19714) Molecules 2003, 8, 374-380 $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.2375 -5.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2292 -7.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9583 -6.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9583 -5.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5167 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -6.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 6 2 1 0 0 0 0 2 3 1 0 0 0 0 M END > (19715) 19715 > (19715) Mauricio Gomes Constantino > (19715) 85-85.5 > (19715) 19715 > (19715) 3.000000000000000e-002 > (19715) 1 > (19715) Molecules 2002, 7, 475-486 $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.2292 -7.0792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9583 -6.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2375 -5.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9583 -5.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5167 -5.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 -6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 5 3 1 0 0 0 0 4 3 1 0 0 0 0 M END > (19716) 19716 > (19716) Mauricio Gomes Constantino > (19716) liquid > (19716) 19716 > (19716) 2.000000000000000e-002 > (19716) 12 > (19716) Molecules 2002, 7, 475-486 $$$$ -ISIS- 11220416162D 16 18 0 0 0 0 0 0 0 0999 V2000 5.0914 -2.3446 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6381 -3.0385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1580 -3.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8914 -2.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9294 -3.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7251 -3.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 -2.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 -2.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -1.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -2.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -3.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0030 -2.8768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 4 8 1 6 0 0 0 4 5 1 0 0 0 0 1 9 1 1 0 0 0 4 1 1 0 0 0 0 2 10 1 1 0 0 0 10 11 2 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 3 5 1 0 0 0 0 13 14 1 0 0 0 0 5 6 1 6 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 M END > (19717) 19717 > (19717) Dalma Gyepesová > (19717) 19717 > (19717) 1.000000000000000e-002 > (19717) 2 > (19717) Molecules 2003, 8, 599-606 $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 7.8375 -5.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1167 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -5.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3917 -5.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2750 -5.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.1500 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 9.0792 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -5.9792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -7.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 4 1 0 0 0 0 10 2 2 0 0 0 0 11 3 2 0 0 0 0 4 12 1 1 0 0 0 13 8 1 0 0 0 0 5 14 1 6 0 0 0 15 12 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 18 13 2 0 0 0 0 19 13 1 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 19 2 0 0 0 0 24 21 2 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 24 1 0 0 0 0 6 9 1 0 0 0 0 25 27 2 0 0 0 0 26 22 2 0 0 0 0 M END > (19718) 19718 > (19718) Guigen Li > (19718) 19718 > (19718) 1.000000000000000e-002 > (19718) TSI-45 $$$$ -ISIS- 11220416162D 20 20 0 0 0 0 0 0 0 0999 V2000 6.1375 -7.3125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1417 -5.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1292 -8.1375 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6.8625 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -6.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -5.6500 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.4292 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -4.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -5.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -6.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 1 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 7 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 15 1 0 0 0 0 11 10 2 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 12 1 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 2 1 1 3 -1 M END > (19719) 19719 > (19719) Guigen Li > (19719) 19719 > (19719) 1.500000000000000e-001 > (19719) TSI-103, TSI-133, TSI-101 $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 7.8375 -5.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5542 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -5.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1167 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -5.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.1500 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 9.0792 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5500 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -7.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -7.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0625 -8.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 11 1 0 0 0 0 8 3 1 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 6 1 0 0 0 0 12 4 2 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 13 1 0 0 0 0 18 13 2 0 0 0 0 19 14 2 0 0 0 0 20 14 1 0 0 0 0 21 17 2 0 0 0 0 22 18 1 0 0 0 0 23 20 2 0 0 0 0 24 19 1 0 0 0 0 25 22 2 0 0 0 0 26 23 1 0 0 0 0 5 8 1 0 0 0 0 24 26 2 0 0 0 0 21 25 1 0 0 0 0 M END > (19720) 19720 > (19720) Guigen Li > (19720) 19720 > (19720) 1.000000000000000e-002 > (19720) TSI-85 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2164 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 0.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 -0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.5250 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.2667 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 M END > (19721) 19721 > (19721) Guigen Li > (19721) 19721 > (19721) 1.000000000000000e-003 > (19721) TSI-21 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.3792 -2.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9292 -2.3375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3625 -3.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9875 -4.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3750 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -2.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9875 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -2.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -4.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 4 3 1 0 0 0 0 14 12 2 0 0 0 0 8 15 1 0 0 0 0 2 1 1 0 0 0 0 8 16 1 0 0 0 0 3 1 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 M END > (19722) 19722 > (19722) Guigen Li > (19722) 19722 > (19722) 1.000000000000000e-002 > (19722) none $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.1500 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -3.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8625 -4.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -2.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 18 14 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 M END > (19723) 19723 > (19723) Guigen Li > (19723) 19723 > (19723) 1.000000000000000e-002 > (19723) GR-160 $$$$ -ISIS- 11220416162D 24 24 0 0 0 0 0 0 0 0999 V2000 4.4292 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -6.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4250 -6.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -4.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -3.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1417 -3.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -3.9542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1167 -6.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -7.0167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -7.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -5.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 1 0 0 0 7 4 1 0 0 0 0 8 1 2 0 0 0 0 9 4 2 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 10 1 0 0 0 0 16 20 2 0 0 0 0 17 15 1 0 0 0 0 18 15 2 0 0 0 0 19 17 2 0 0 0 0 20 18 1 0 0 0 0 21 16 1 0 0 0 0 22 11 1 0 0 0 0 23 11 1 0 0 0 0 24 11 1 0 0 0 0 16 19 1 0 0 0 0 M END > (19724) 19724 > (19724) Guigen Li > (19724) 19724 > (19724) 3.000000000000000e-002 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 5.3958 -2.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1083 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -2.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1083 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -1.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -4.0833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6917 -3.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -4.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -5.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 -5.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9384 -5.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -4.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3105 -6.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 8 1 0 0 0 0 12 10 2 0 0 0 0 13 9 1 0 0 0 0 14 13 2 0 0 0 0 12 14 1 0 0 0 0 6 15 1 0 0 0 0 2 1 1 0 0 0 0 15 16 2 0 0 0 0 3 1 1 0 0 0 0 15 17 2 0 0 0 0 4 2 2 0 0 0 0 15 18 1 0 0 0 0 5 3 1 0 0 0 0 18 19 2 0 0 0 0 1 6 1 1 0 0 0 19 20 1 0 0 0 0 3 7 1 6 0 0 0 20 21 2 0 0 0 0 8 2 1 0 0 0 0 21 22 1 0 0 0 0 9 5 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 10 5 1 0 0 0 0 21 24 1 0 0 0 0 M END > (19725) 19725 > (19725) Guigen Li > (19725) 19725 > (19725) 5.000000000000000e-002 > (19725) 38 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 1.1417 -3.4042 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 1.1417 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -4.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -4.2500 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.3167 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -4.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -5.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 6 1 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 4 2 0 0 0 0 10 4 1 0 0 0 0 11 2 2 0 0 0 0 12 2 1 0 0 0 0 13 12 2 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 7 1 0 0 0 0 17 8 2 0 0 0 0 18 11 1 0 0 0 0 19 17 1 0 0 0 0 20 15 1 0 0 0 0 21 13 1 0 0 0 0 14 20 2 0 0 0 0 16 19 2 0 0 0 0 18 21 2 0 0 0 0 M CHG 2 1 1 5 -1 M END > (19726) 19726 > (19726) Guigen Li > (19726) 19726 > (19726) 1.000000000000000e-001 > (19726) None $$$$ -ISIS- 11220416162D 14 13 0 0 0 0 0 0 0 0999 V2000 5.2500 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -4.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5251 -5.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 -5.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6750 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 -5.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6652 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 -5.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -6.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 -7.3029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9929 -7.8811 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 -7.5236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -8.0958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 1 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 5 6 2 0 0 0 0 9 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 5 7 1 0 0 0 0 11 13 1 0 0 0 0 2 4 1 0 0 0 0 11 14 1 0 0 0 0 M END > (19727) 19727 > (19727) Guigen Li > (19727) 19727 > (19727) 1.500000000000000e-001 > (19727) None $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 6.8417 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -7.7667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2542 -6.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -5.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0875 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -7.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -8.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -8.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -7.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -6.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 1 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 5 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 8 2 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 17 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (19728) 19728 > (19728) Guigen Li > (19728) 19728 > (19728) 1.000000000000000e-001 > (19728) None $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 2.2250 -3.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9375 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -4.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5125 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -4.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 2 2 0 0 0 0 8 4 2 0 0 0 0 3 9 1 6 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 12 2 0 0 0 0 15 11 1 0 0 0 0 16 14 1 0 0 0 0 5 6 1 0 0 0 0 15 16 2 0 0 0 0 M END > (19729) 19729 > (19729) Guigen Li > (19729) 19729 > (19729) 1.500000000000000e-001 > (19729) None $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 19 21 0 0 0 0 0 0 0 0999 V2000 6.1125 -2.6042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5667 -3.1583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5625 -2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -3.8958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7750 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6208 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3095 -0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 5 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 16 2 0 0 0 0 15 17 1 0 0 0 0 2 11 1 0 0 0 0 8 6 1 0 0 0 0 11 18 1 0 0 0 0 2 18 1 0 0 0 0 9 7 2 0 0 0 0 10 9 1 0 0 0 0 10 8 2 0 0 0 0 10 19 1 0 0 0 0 M END > (19730) 19730 > (19730) Guigen Li > (19730) 19730 > (19730) 5.000000000000000e-003 > (19730) None $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 25 28 0 0 0 0 0 0 0 0999 V2000 4.8750 -2.5208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7000 -2.5208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.1625 -2.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1625 -2.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7000 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -1.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 13 2 0 0 0 0 17 14 1 0 0 0 0 18 15 2 0 0 0 0 19 10 1 0 0 0 0 20 11 2 0 0 0 0 21 12 1 0 0 0 0 22 20 1 0 0 0 0 23 18 1 0 0 0 0 24 21 2 0 0 0 0 4 3 1 0 0 0 0 22 19 2 0 0 0 0 16 24 1 0 0 0 0 23 17 2 0 0 0 0 22 25 1 0 0 0 0 M END > (19731) 19731 > (19731) Guigen Li > (19731) 19731 > (19731) 1.000000000000000e-001 > (19731) None $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 2.7708 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -2.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4815 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 -3.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 -2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 -1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -3.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6181 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3279 -1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0432 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0462 -0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3280 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6157 -0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 -3.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -4.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -4.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -4.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 12 14 3 0 0 0 0 3 4 1 0 0 0 0 13 15 1 0 0 0 0 6 8 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 10 11 2 0 0 0 0 15 22 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 10 12 1 0 0 0 0 23 24 2 0 0 0 0 1 2 1 0 0 0 0 24 25 1 0 0 0 0 1 13 3 0 0 0 0 25 26 2 0 0 0 0 26 15 1 0 0 0 0 M END > (19732) 19732 > (19732) Guigen Li > (19732) 19732 > (19732) 3.000000000000000e-002 > (19732) 19 > (19732) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 30 31 0 0 0 0 0 0 0 0999 V2000 3.5000 -5.1917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6667 -5.1917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.0875 -4.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -4.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -5.7792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2500 -5.7792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6750 -4.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5000 -4.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2125 -5.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -5.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -6.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -5.3667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -6.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -6.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -5.1917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -6.3625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -2.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4667 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 8 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 1 2 0 0 0 0 10 2 2 0 0 0 0 11 2 2 0 0 0 0 12 1 2 0 0 0 0 7 13 1 6 0 0 0 8 14 1 1 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 5 1 0 0 0 0 18 6 1 0 0 0 0 19 6 1 0 0 0 0 20 6 1 0 0 0 0 21 14 2 0 0 0 0 22 14 1 0 0 0 0 23 13 2 0 0 0 0 24 13 1 0 0 0 0 25 22 2 0 0 0 0 26 23 1 0 0 0 0 27 24 2 0 0 0 0 28 21 1 0 0 0 0 29 27 1 0 0 0 0 30 25 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 M END > (19733) 19733 > (19733) Guigen Li > (19733) 19733 > (19733) 1.000000000000000e-002 > (19733) None $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8069 -5.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -6.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -6.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -6.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -4.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -4.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6583 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -5.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 7 11 1 0 0 0 0 5 6 2 0 0 0 0 8 12 2 0 0 0 0 6 1 1 0 0 0 0 9 13 2 0 0 0 0 1 2 2 0 0 0 0 10 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 M END > (19734) 19734 > (19734) Guigen Li > (19734) 19734 > (19734) 1.000000000000000e-003 > (19734) GR-161 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 24 25 0 0 0 0 0 0 0 0999 V2000 4.1917 -2.2375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4125 -3.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -3.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3417 -4.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0542 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -2.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -3.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -5.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -3.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 6 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 4 11 1 1 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 12 1 0 0 0 0 18 16 2 0 0 0 0 19 13 1 0 0 0 0 20 14 2 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 20 1 0 0 0 0 23 19 2 0 0 0 0 22 21 2 0 0 0 0 23 24 1 0 0 0 0 M END > (19735) 19735 > (19735) Guigen Li > (19735) 19735 > (19735) 5.000000000000000e-003 > (19735) None $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 5.2542 -7.1542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9750 -7.5708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6958 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -7.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -7.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 -7.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -8.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -8.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -8.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -6.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -8.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -5.4958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.0750 -5.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -5.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -4.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -3.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -3.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5322 -4.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2344 -2.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 6 0 0 0 8 9 2 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 12 15 1 0 0 0 0 9 10 1 0 0 0 0 15 16 2 0 0 0 0 6 1 1 0 0 0 0 15 17 2 0 0 0 0 10 11 2 0 0 0 0 15 18 1 0 0 0 0 11 6 1 0 0 0 0 18 19 2 0 0 0 0 1 12 1 6 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 6 7 2 0 0 0 0 21 22 1 0 0 0 0 3 4 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 7 8 1 0 0 0 0 21 24 1 0 0 0 0 M END > (19736) 19736 > (19736) Guigen Li > (19736) 19736 > (19736) 2.000000000000000e-001 > (19736) 72 > (19736) list 2 $$$$ -ISIS- 11220416162D 14 13 0 0 0 0 0 0 0 0999 V2000 7.5750 -2.0292 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.6042 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -1.9542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.4250 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -2.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -1.9542 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.1935 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -2.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -3.3836 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2006 -4.0994 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4358 -3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 5 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 11 2 1 0 0 0 0 3 6 1 0 0 0 0 2 7 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 12 1 0 0 0 0 3 4 2 0 0 0 0 M CHG 4 1 1 6 -1 12 1 13 -1 M END > (19737) 19737 > (19737) Guigen Li > (19737) 19737 > (19737) 5.000000000000000e-002 > (19737) none > (19737) 2-NsNHNa $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 0.2750 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -4.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -3.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 -3.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3169 -5.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 -6.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -6.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -5.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 3 7 2 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 3 4 1 0 0 0 0 9 15 2 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 6 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 19 9 1 0 0 0 0 M END > (19738) 19738 > (19738) Guigen Li > (19738) 19738 > (19738) 5.000000000000000e-003 > (19738) TSI-29, no ID for the other $$$$ -ISIS- 11220416162D 27 30 0 0 0 0 0 0 0 0999 V2000 7.6284 -7.4909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8742 -7.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 -8.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -7.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1250 -7.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -6.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -7.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -7.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 -8.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 -6.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -8.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -7.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -8.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -7.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -6.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9687 -7.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5317 -6.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 -5.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -5.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9733 -6.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8789 -5.2023 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6530 -5.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6610 -4.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2865 -5.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -6.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 4 9 1 0 0 0 0 9 8 1 0 0 0 0 8 11 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 8 7 1 0 0 0 0 15 16 1 0 0 0 0 4 3 1 1 0 0 0 1 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 5 6 1 0 0 0 0 18 19 1 0 0 0 0 6 1 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 1 2 1 1 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 2 3 1 1 0 0 0 20 23 1 0 0 0 0 13 12 1 0 0 0 0 23 24 1 0 0 0 0 12 7 2 0 0 0 0 23 25 1 0 0 0 0 14 13 2 0 0 0 0 23 26 1 0 0 0 0 7 10 1 0 0 0 0 9 27 2 0 0 0 0 M END > (19739) 19739 > (19739) Shu-Kun Lin > (19739) 115-116 > (19739) 19739 > (19739) 1.477000000000000e+000 > (19739) Lin9/6/2 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 2.3792 -4.5417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0500 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -5.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7208 -4.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4625 -5.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -3.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -6.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -8.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 2 2 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 12 6 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 19 17 1 0 0 0 0 7 5 1 0 0 0 0 18 19 2 0 0 0 0 M END > (19740) 19740 > (19740) Guigen Li > (19740) 19740 > (19740) 5.000000000000000e-002 > (19740) RDW-8-284A $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 5.4917 -2.6125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3208 -2.6125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4833 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -2.0208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -3.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -2.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > (19741) 19741 > (19741) Guigen Li > (19741) 19741 > (19741) 2.000000000000000e-001 > (19741) Mason 2 > (19741) TsNCl2 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 7.4250 -5.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7125 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -6.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7667 -5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5083 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -5.0042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0875 -4.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -6.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -5.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -6.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -8.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 2 2 0 0 0 0 9 7 1 0 0 0 0 10 3 2 0 0 0 0 4 11 1 1 0 0 0 12 9 1 0 0 0 0 9 13 1 1 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 12 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 17 2 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 5 6 1 0 0 0 0 23 19 2 0 0 0 0 21 22 1 0 0 0 0 M END > (19742) 19742 > (19742) Guigen Li > (19742) 19742 > (19742) 3.000000000000000e-002 > (19742) 8-286A > (19742) enriched, in (s) isomer $$$$ -ISIS- 11220416162D 29 31 0 0 0 0 0 0 0 0999 V2000 5.9000 -3.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -4.0250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0500 -3.6167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4750 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -4.0292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1875 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -4.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1000 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -5.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 1 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 6 0 0 0 13 2 1 0 0 0 0 3 14 1 1 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 10 2 0 0 0 0 18 10 1 0 0 0 0 19 11 2 0 0 0 0 20 11 1 0 0 0 0 21 16 2 0 0 0 0 22 20 2 0 0 0 0 23 19 1 0 0 0 0 24 17 1 0 0 0 0 25 18 2 0 0 0 0 26 15 1 0 0 0 0 27 25 1 0 0 0 0 28 22 1 0 0 0 0 29 21 1 0 0 0 0 24 27 2 0 0 0 0 26 29 2 0 0 0 0 23 28 2 0 0 0 0 M END > (19743) 19743 > (19743) Guigen Li > (19743) 19743 > (19743) 5.000000000000000e-001 > (19743) TSI-43 $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 5.3875 -3.0333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9833 -2.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -1.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1583 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9583 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0338 -5.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 1 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > (19744) 19744 > (19744) Guigen Li > (19744) 19744 > (19744) 1.500000000000000e-001 > (19744) None $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 1.1958 -4.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9125 -4.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -4.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -5.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0500 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -5.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 8 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 8 11 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 M END > (19745) 19745 > (19745) Guigen Li > (19745) liquid > (19745) 19745 > (19745) 5.000000000000000e+000 > (19745) none $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 4.0167 -3.6750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6042 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0083 -2.8458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4333 -4.3958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1792 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 12 2 0 0 0 0 17 11 1 0 0 0 0 18 16 1 0 0 0 0 4 2 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > (19746) 19746 > (19746) Guigen Li > (19746) 19746 > (19746) 5.000000000000000e-003 > (19746) none $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 4.9000 -3.6125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9000 -2.7833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.3208 -4.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4875 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -2.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -2.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 3 4 1 0 0 0 0 14 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > (19747) 19747 > (19747) Guigen Li > (19747) 19747 > (19747) 5.000000000000000e-001 > (19747) none $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 3.9042 -4.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3167 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -3.6708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7292 -4.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4458 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.8458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -2.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -0.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 4 5 1 0 0 0 0 9 11 2 0 0 0 0 1 3 1 0 0 0 0 9 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 1 4 1 0 0 0 0 2 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > (19748) 19748 > (19748) Guigen Li > (19748) liquid > (19748) 19748 > (19748) 2.000000000000000e+000 > (19748) none $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 4.5125 -2.6875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7958 -2.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3417 -2.6875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.7917 -3.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3375 -1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -3.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 12 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 2 4 1 0 0 0 0 14 13 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > (19749) 19749 > (19749) Guigen Li > (19749) 19749 > (19749) 2.500000000000000e-001 > (19749) none $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 5.1500 -2.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8667 -2.4625 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4333 -3.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1542 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2708 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -3.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3042 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -2.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7237 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 8 1 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 15 1 0 0 0 0 18 13 1 0 0 0 0 3 4 1 0 0 0 0 17 16 1 0 0 0 0 18 14 2 0 0 0 0 18 19 1 0 0 0 0 M END > (19750) 19750 > (19750) Guigen Li > (19750) 19750 > (19750) 1.000000000000000e-002 > (19750) none $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 6.7833 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -5.0284 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3666 -5.8167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1958 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 -5.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -5.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -4.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -4.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -5.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -5.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -5.0375 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.2583 -4.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -3.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -3.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -7.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -8.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 -8.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5808 -7.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -7.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 12 14 1 0 0 0 0 1 2 1 0 0 0 0 12 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 17 2 1 0 0 0 0 4 5 1 0 0 0 0 1 19 2 0 0 0 0 9 10 1 0 0 0 0 3 20 1 1 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 10 11 2 0 0 0 0 21 22 2 0 0 0 0 11 6 1 0 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 6 12 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 M END > (19751) 19751 > (19751) Guigen Li > (19751) 19751 > (19751) 1.000000000000000e-003 > (19751) none $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 4.6292 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -4.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -5.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 3 1 0 0 0 0 10 1 2 0 0 0 0 11 5 1 0 0 0 0 12 3 2 0 0 0 0 13 4 1 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 16 6 1 0 0 0 0 17 9 2 0 0 0 0 18 13 2 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 21 19 2 0 0 0 0 9 15 1 0 0 0 0 17 21 1 0 0 0 0 6 8 1 0 0 0 0 20 16 2 0 0 0 0 M END > (19752) 19752 > (19752) Guigen Li > (19752) 19752 > (19752) 1.000000000000000e-001 > (19752) none > (19752) R- $$$$ -ISIS- 11220416162D 22 22 0 0 0 0 0 0 0 0999 V2000 0.3375 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7625 -2.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4750 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -2.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6125 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -3.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -1.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.6542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.8667 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 1.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 1 2 1 0 0 0 0 8 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 2 0 0 0 0 3 4 1 0 0 0 0 13 15 2 0 0 0 0 2 8 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 3 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 4 10 2 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 6 11 1 0 0 0 0 19 22 1 0 0 0 0 M END > (19753) 19753 > (19753) Guigen Li > (19753) 19753 > (19753) 2.000000000000000e+000 > (19753) none $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.6667 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -3.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2580 -3.3496 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8042 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8167 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -2.9292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9417 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -3.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -1.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -2.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -2.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 3 2 1 0 0 0 0 12 14 2 0 0 0 0 6 7 1 0 0 0 0 12 15 1 0 0 0 0 1 3 1 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 2 4 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 18 21 1 0 0 0 0 M END > (19754) 19754 > (19754) Guigen Li > (19754) 19754 > (19754) 1.000000000000000e-003 > (19754) none $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 6.3208 -6.3417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3292 -5.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6167 -5.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5375 -7.1417 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9000 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -7.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -6.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 -7.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 2 3 1 0 0 0 0 4 9 2 0 0 0 0 2 1 1 0 0 0 0 4 10 2 0 0 0 0 3 1 1 0 0 0 0 4 11 1 0 0 0 0 M END > (19755) 19755 > (19755) Guigen Li > (19755) liquid > (19755) 19755 > (19755) 1.000000000000000e+000 > (19755) P 81 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 2.7875 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.7208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2208 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -2.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -3.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -3.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 -4.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -3.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -2.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6565 -3.1331 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8330 -3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 -4.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -3.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -4.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -1.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6348 -2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 2 1 1 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 7 8 1 0 0 0 0 14 17 2 0 0 0 0 4 13 1 0 0 0 0 12 18 1 1 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 1 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 10 1 1 0 0 0 21 22 2 0 0 0 0 1 5 2 0 0 0 0 22 23 1 0 0 0 0 4 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M END > (19756) 19756 > (19756) Guigen Li > (19756) 19756 > (19756) 5.000000000000000e-001 > (19756) b-295d > (19756) 85:15 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 3.6999 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -7.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 -6.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -5.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -5.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -6.5333 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.7667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -6.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -5.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 M END > (19757) 19757 > (19757) Guigen Li > (19757) liquid > (19757) 19757 > (19757) 1.000000000000000e+000 > (19757) TSI-25,TSI-27 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 35 38 0 0 0 0 0 0 0 0999 V2000 7.6000 -8.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4170 -8.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1872 -8.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 -9.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 -10.2050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8917 -11.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -12.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -12.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4516 -12.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 -11.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 -10.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 -10.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 -9.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -9.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -10.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -11.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 -11.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -7.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 -6.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -5.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -5.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -6.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -6.5333 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.7667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -6.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -6.5292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9125 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -5.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7667 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 5 12 1 0 0 0 0 17 6 1 0 0 0 0 18 19 2 0 0 0 0 6 11 2 0 0 0 0 19 20 1 0 0 0 0 6 7 1 0 0 0 0 20 21 2 0 0 0 0 7 8 2 0 0 0 0 21 22 1 0 0 0 0 8 9 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 9 10 2 0 0 0 0 20 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 11 5 1 0 0 0 0 24 26 1 0 0 0 0 4 5 1 0 0 0 0 24 27 1 0 0 0 0 1 3 1 0 0 0 0 27 28 1 0 0 0 0 1 2 2 0 0 0 0 28 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 12 17 2 0 0 0 0 28 32 1 1 0 0 0 32 1 1 0 0 0 0 12 13 1 0 0 0 0 30 33 1 0 0 0 0 13 14 2 0 0 0 0 33 34 1 0 0 0 0 14 15 1 0 0 0 0 34 35 2 0 0 0 0 M END > (19758) 19758 > (19758) Guigen Li > (19758) 19758 > (19758) 1.000000000000000e-002 > (19758) TSI-135 > (19758) (7C)-(9D) on TSI-135 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 20 20 0 0 0 0 0 0 0 0999 V2000 6.6917 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -5.7417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -6.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 -5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -6.9981 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5499 -7.8231 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2625 -6.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 3 2 0 0 0 0 13 6 2 0 0 0 0 14 9 1 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 16 17 2 0 0 0 0 1 4 2 0 0 0 0 2 1 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 3 18 1 0 0 0 0 M CHG 2 18 1 19 -1 M END > (19759) 19759 > (19759) Guigen Li > (19759) 19759 > (19759) 4.000000000000000e-002 > (19759) 24 > (19759) list 2 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 5.4250 -3.6250 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.8375 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -3.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -4.2042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 8 2 0 0 0 0 12 7 1 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > (19760) 19760 > (19760) Guigen Li > (19760) 19760 > (19760) 1.000000000000000e-001 > (19760) none $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.5292 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -4.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -5.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 6 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 12 10 1 0 0 0 0 M END > (19761) 19761 > (19761) Guigen Li > (19761) 19761 > (19761) 1.000000000000000e-001 > (19761) none $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 2.7875 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -2.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -2.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -3.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -3.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 -4.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -3.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -1.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -2.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6565 -3.1331 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8330 -3.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 -4.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 -3.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -4.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -1.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6348 -2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 -1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 -0.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 -0.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 2 1 1 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 7 8 1 0 0 0 0 14 17 2 0 0 0 0 4 13 1 0 0 0 0 12 18 1 1 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 1 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 2 10 1 6 0 0 0 21 22 2 0 0 0 0 1 5 2 0 0 0 0 22 23 1 0 0 0 0 4 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M END > (19762) 19762 > (19762) Guigen Li > (19762) 19762 > (19762) 5.000000000000000e-001 > (19762) -b-295d > (19762) mixture,19756:19762=85:15 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 26 27 0 0 0 0 0 0 0 0999 V2000 0.6527 -2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -3.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -1.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -3.6167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5042 -3.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2167 -3.6125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7875 -4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -4.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -3.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3542 -3.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -2.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -5.0167 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 5.6333 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 -6.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9680 -6.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -5.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -5.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 14 16 1 1 0 0 0 7 8 1 0 0 0 0 12 17 2 0 0 0 0 16 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 7 10 1 0 0 0 0 18 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 8 11 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 9 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 A 11 M END > (19763) 19763 > (19763) Guigen Li > (19763) 19763 > (19763) 2.500000000000000e-001 > (19763) TSI-123 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 9 8 0 0 0 0 0 0 0 0999 V2000 6.3833 -6.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -6.1667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6667 -5.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3833 -4.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -6.5583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 7 8 1 0 0 0 0 M END > (19764) 19764 > (19764) Guigen Li > (19764) 19764 > (19764) 1.000000000000000e+000 > (19764) none $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.8360 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -7.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -7.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -7.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 -6.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -6.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -7.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -7.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -6.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4000 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -7.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -6.0458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -5.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5458 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 6 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 13 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 14 17 2 0 0 0 0 8 9 2 0 0 0 0 14 18 1 0 0 0 0 9 2 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 M END > (19765) 19765 > (19765) Guigen Li > (19765) 19765 > (19765) 1.500000000000000e-002 > (19765) 21 > (19765) List 2, 72 samples received on 15 September 2004 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 19 20 0 0 0 0 0 0 0 0999 V2000 5.8500 -3.2958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2625 -2.5750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.8583 -4.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1375 -3.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5458 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -2.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4958 -0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9037 0.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 11 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 4 3 1 0 0 0 0 16 15 2 0 0 0 0 3 17 1 0 0 0 0 2 1 1 0 0 0 0 3 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > (19766) 19766 > (19766) Guigen Li > (19766) liquid > (19766) 19766 > (19766) 1.000000000000000e-002 > (19766) none $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 17 18 0 0 0 0 0 0 0 0999 V2000 4.3750 -3.7583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3708 -2.9250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.9625 -4.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7917 -4.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5375 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 3 4 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > (19767) 19767 > (19767) Guigen Li > (19767) 19767 > (19767) 1.000000000000000e-001 > (19767) none $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 2.0708 -5.2417 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.2500 -5.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -5.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -5.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 2 2 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 10 2 0 0 0 0 13 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (19768) 19768 > (19768) Guigen Li > (19768) liquid > (19768) 19768 > (19768) 1.000000000000000e-001 > (19768) TSI-73 $$$$ -ISIS- 11220416162D 30 31 0 0 0 0 0 0 0 0999 V2000 6.7083 -6.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9958 -6.6708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4208 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -6.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -7.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -5.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -7.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -6.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -6.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5583 -6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 -6.6703 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4204 -6.2574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1342 -7.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -4.6042 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5208 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4026 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 -2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -3.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1230 -3.7740 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1256 -4.5990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8362 -3.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 12 13 1 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 5 16 1 0 0 0 0 8 19 1 0 0 0 0 4 2 1 0 0 0 0 19 20 2 0 0 0 0 5 6 1 0 0 0 0 19 21 2 0 0 0 0 6 4 2 0 0 0 0 19 22 1 0 0 0 0 7 3 2 0 0 0 0 22 23 2 0 0 0 0 1 8 1 1 0 0 0 23 24 1 0 0 0 0 2 9 1 6 0 0 0 24 25 2 0 0 0 0 10 3 1 0 0 0 0 25 26 1 0 0 0 0 11 4 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 12 5 2 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 23 28 1 0 0 0 0 M CHG 4 16 1 17 -1 28 1 29 -1 M END > (19769) 19769 > (19769) Guigen Li > (19769) 19769 > (19769) 1.500000000000000e-002 > (19769) none > (19769) (+-) $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 3.2042 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -2.6250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -4.4458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -5.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 5 2 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 4 2 0 0 0 0 12 11 1 0 0 0 0 13 5 1 0 0 0 0 14 12 2 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 15 1 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 8 14 1 0 0 0 0 16 19 2 0 0 0 0 M END > (19770) 19770 > (19770) Guigen Li > (19770) 19770 > (19770) 1.000000000000000e-002 > (19770) none $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 1.6792 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1042 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -2.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -2.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -2.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -3.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -3.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 1 5 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 M END > (19771) 19771 > (19771) Guigen Li > (19771) 19771 > (19771) 3.000000000000000e-002 > (19771) none $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 3.6750 -4.0500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -4.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0167 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -2.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 6 2 0 0 0 0 9 2 2 0 0 0 0 10 3 2 0 0 0 0 4 11 1 6 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 18 13 2 0 0 0 0 19 15 2 0 0 0 0 20 16 1 0 0 0 0 21 17 2 0 0 0 0 22 20 2 0 0 0 0 7 5 1 0 0 0 0 18 21 1 0 0 0 0 22 19 1 0 0 0 0 M END > (19772) 19772 > (19772) Guigen Li > (19772) 19772 > (19772) 1.000000000000000e-002 > (19772) none $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 4.6167 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -2.2667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3292 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -2.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3292 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -2.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 4 7 1 6 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 2 10 1 1 0 0 0 11 6 1 0 0 0 0 12 6 2 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > (19773) 19773 > (19773) Guigen Li > (19773) 19773 > (19773) 3.310000000000000e-001 > (19773) TSI-105 $$$$ -ISIS- 11220416162D 20 20 0 0 0 0 0 0 0 0999 V2000 4.3792 -2.8875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.3833 -2.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0958 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8125 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -4.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 1 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 9 11 1 1 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 15 1 0 0 0 0 17 13 2 0 0 0 0 18 12 1 0 0 0 0 19 17 1 0 0 0 0 19 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > (19774) 19774 > (19774) Guigen Li > (19774) 19774 > (19774) 2.500000000000000e-002 > (19774) none $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0000 -3.2708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6750 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -4.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3417 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -3.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2042 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -6.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 2 2 0 0 0 0 4 10 1 6 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 6 5 1 0 0 0 0 17 18 2 0 0 0 0 M END > (19775) 19775 > (19775) Guigen Li > (19775) 19775 > (19775) 1.000000000000000e-001 > (19775) none $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5917 -5.8500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1083 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -7.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -4.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -4.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -6.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 9 2 0 0 0 0 12 5 2 0 0 0 0 13 4 2 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 4 5 1 0 0 0 0 14 15 2 0 0 0 0 M END > (19776) 19776 > (19776) Guigen Li > (19776) 19776 > (19776) 1.000000000000000e-001 > (19776) none $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 14 14 0 0 0 0 0 0 0 0999 V2000 7.7625 -5.4250 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.9083 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -4.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -6.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -5.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -6.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -6.6743 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4769 -6.2614 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1906 -7.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 7 2 1 0 0 0 0 2 8 2 0 0 0 0 3 1 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 2 12 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > (19777) 19777 > (19777) Guigen Li > (19777) 19777 > (19777) 1.000000000000000e-001 > (19777) none $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 5.5583 -2.6125 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.3833 -2.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 -2.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (19778) 19778 > (19778) Guigen Li > (19778) 19778 > (19778) 1.000000000000000e-001 > (19778) none > (19778) TsNHCl $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 1.3999 -2.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -1.8167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0583 -1.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7708 -1.8167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4833 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -1.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0542 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -0.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9880 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7711 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9658 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 -3.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4412 -3.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1557 -3.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 -2.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4418 -1.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 14 1 0 0 0 0 3 7 1 0 0 0 0 10 15 2 0 0 0 0 3 4 2 0 0 0 0 11 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 8 9 1 0 0 0 0 17 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 23 17 1 0 0 0 0 5 6 2 0 0 0 0 18 24 2 0 0 0 0 7 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 8 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 27 28 2 0 0 0 0 28 18 1 0 0 0 0 M END > (19779) 19779 > (19779) Guigen Li > (19779) 19779 > (19779) 1.000000000000000e-003 > (19779) TSI-43 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 5.4042 -6.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6708 -5.6875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0125 -5.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1417 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -7.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7042 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -7.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6625 -4.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -7.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -6.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -5.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -5.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 2 2 0 0 0 0 10 2 2 0 0 0 0 11 7 1 0 0 0 0 12 4 2 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 M END > (19780) 19780 > (19780) Guigen Li > (19780) 19780 > (19780) 5.000000000000000e-002 > (19780) none $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.4098 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -3.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -3.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -3.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -2.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -3.5229 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8419 -3.1098 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1284 -4.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -2.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -3.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 -1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -2.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > (19781) 19781 > (19781) Guigen Li > (19781) 19781 > (19781) 1.000000000000000e-001 > (19781) 1 > (19781) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 5.1792 -3.4708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1750 -2.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5958 -4.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7667 -4.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3417 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -4.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9667 -4.4000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4500 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 11 1 0 0 0 0 17 10 2 0 0 0 0 18 17 1 0 0 0 0 4 3 1 0 0 0 0 18 16 2 0 0 0 0 18 19 1 0 0 0 0 M END > (19782) 19782 > (19782) Guigen Li > (19782) 19782 > (19782) 1.000000000000000e-001 > (19782) none $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 5.1917 -3.4625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1875 -2.6292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.7792 -4.1792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6083 -4.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9792 -4.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0167 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 2 2 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 14 2 0 0 0 0 17 13 1 0 0 0 0 18 16 1 0 0 0 0 3 4 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > (19783) 19783 > (19783) Guigen Li > (19783) 19783 > (19783) 5.000000000000000e-002 > (19783) none $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.1792 -3.4708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.1750 -2.6375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.5958 -4.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7667 -4.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3417 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -4.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9667 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 4 3 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > (19784) 19784 > (19784) Guigen Li > (19784) 19784 > (19784) 2.000000000000000e-001 > (19784) none $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 5.8667 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -6.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -6.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -7.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4258 -8.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -7.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0126 -6.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -5.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 -5.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 3 9 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 8 2 1 0 0 0 0 11 12 1 0 0 0 0 M END > (19785) 19785 > (19785) Guigen Li > (19785) 19785 > (19785) 1.000000000000000e-001 > (19785) 4 > (19785) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 5.2625 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -5.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6917 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -6.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -7.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -8.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -9.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 -8.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3970 -7.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 2 1 2 0 0 0 0 9 10 2 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 1 1 0 0 0 0 11 12 2 0 0 0 0 5 3 1 0 0 0 0 12 13 1 0 0 0 0 6 2 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (19786) 19786 > (19786) Guigen Li > (19786) liquid > (19786) 19786 > (19786) 5.000000000000000e+000 > (19786) none $$$$ -ISIS- 11220416162D 34 37 0 0 0 0 0 0 0 0999 V2000 2.9125 -2.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.6250 -6.1792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9167 -3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -5.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.1167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6292 -4.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7375 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -7.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -8.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -8.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 6 4 1 6 0 0 0 5 3 1 6 0 0 0 6 5 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 2 2 0 0 0 0 10 2 2 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 12 2 0 0 0 0 18 12 1 0 0 0 0 19 14 2 0 0 0 0 20 14 1 0 0 0 0 21 13 2 0 0 0 0 22 13 1 0 0 0 0 23 20 2 0 0 0 0 24 15 1 0 0 0 0 25 16 2 0 0 0 0 26 21 1 0 0 0 0 27 22 2 0 0 0 0 28 17 1 0 0 0 0 29 18 2 0 0 0 0 30 19 1 0 0 0 0 31 27 1 0 0 0 0 32 29 1 0 0 0 0 33 23 1 0 0 0 0 34 25 1 0 0 0 0 24 34 2 0 0 0 0 26 31 2 0 0 0 0 30 33 2 0 0 0 0 28 32 2 0 0 0 0 M END > (19787) 19787 > (19787) Guigen Li > (19787) 19787 > (19787) 5.000000000000000e-001 > (19787) none $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 18 20 0 0 0 0 0 0 0 0999 V2000 7.1875 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -6.1750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7208 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -4.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -4.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -6.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -7.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -6.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -8.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -8.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 15 11 2 0 0 0 0 16 10 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 3 5 1 0 0 0 0 13 17 2 0 0 0 0 18 12 2 0 0 0 0 M END > (19788) 19788 > (19788) Guigen Li > (19788) 19788 > (19788) 1.000000000000000e-001 > (19788) none > (19788) Fmoc-NH2 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 24 25 0 0 0 0 0 0 0 0999 V2000 5.9750 -6.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9708 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -6.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -6.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -6.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -7.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5425 -7.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -7.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 -5.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -5.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -5.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -6.6833 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5083 -5.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -7.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 -6.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7464 -7.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5706 -7.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9837 -6.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5666 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7437 -5.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 -8.1139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5101 -8.1126 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7464 -8.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 0 0 0 1 2 1 0 0 0 0 4 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 1 4 1 1 0 0 0 13 15 2 0 0 0 0 7 8 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 9 3 1 0 0 0 0 18 19 2 0 0 0 0 3 5 2 0 0 0 0 19 20 1 0 0 0 0 2 10 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 1 3 1 0 0 0 0 2 11 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 17 22 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > (19789) 19789 > (19789) Guigen Li > (19789) 19789 > (19789) 1.000000000000000e-001 > (19789) 5 > (19789) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 5.6958 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -5.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -4.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -4.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 -7.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 -8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -7.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -8.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 -5.3708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1958 -6.1583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9984 -6.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5566 -5.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3066 -4.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -4.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 3 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 2 1 0 0 0 0 19 12 1 1 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 17 16 2 0 0 0 0 3 18 1 1 0 0 0 18 19 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 10 2 0 0 0 0 9 11 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > (19790) 19790 > (19790) Guigen Li > (19790) 19790 > (19790) 5.000000000000000e-002 > (19790) none $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 7.0500 -6.1292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4708 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8708 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -6.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2458 -6.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 -5.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6625 -7.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -5.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -7.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -7.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 3 2 0 0 0 0 4 10 1 6 0 0 0 11 6 1 0 0 0 0 12 6 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 11 1 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 16 2 0 0 0 0 20 13 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 5 7 1 0 0 0 0 21 20 2 0 0 0 0 19 22 1 0 0 0 0 M END > (19791) 19791 > (19791) Guigen Li > (19791) 19791 > (19791) 1.000000000000000e+000 > (19791) none $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 2.3361 -3.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -4.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -4.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -4.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -3.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 -3.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7500 -3.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -4.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1750 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8875 -3.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3167 -3.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0287 -3.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0245 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3024 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5933 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 9 11 2 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M END > (19792) 19792 > (19792) Guigen Li > (19792) 19792 > (19792) 1.000000000000000e-001 > (19792) 13 > (19792) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 29 31 0 0 0 0 0 0 0 0999 V2000 7.8667 -5.1750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1500 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -5.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6208 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9583 -5.9917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7167 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1792 -5.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -5.1792 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 7.1417 -3.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8292 -4.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -8.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -8.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -5.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -6.7708 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7875 -7.5667 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 2 2 0 0 0 0 10 5 1 0 0 0 0 11 4 2 0 0 0 0 5 12 1 1 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 16 8 1 0 0 0 0 17 13 1 0 0 0 0 18 13 2 0 0 0 0 19 14 1 0 0 0 0 20 14 2 0 0 0 0 21 17 2 0 0 0 0 22 18 1 0 0 0 0 23 20 1 0 0 0 0 24 19 2 0 0 0 0 25 24 1 0 0 0 0 26 22 2 0 0 0 0 7 10 1 0 0 0 0 25 23 2 0 0 0 0 21 26 1 0 0 0 0 3 27 1 1 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 27 28 2 0 0 0 0 28 29 2 0 0 0 0 M CHG 2 28 1 29 -1 M END > (19793) 19793 > (19793) Guigen Li > (19793) 19793 > (19793) 1.100000000000000e-001 > (19793) TSI-99, TSI-99-8B $$$$ -ISIS- 11220416162D 35 38 0 0 0 0 0 0 0 0999 V2000 8.3625 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -6.1625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2917 -2.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0042 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.8917 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.5750 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -3.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -7.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -7.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -8.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 12 1 1 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 12 17 1 0 0 0 0 13 26 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 23 1 0 0 0 0 17 16 1 0 0 0 0 18 5 1 0 0 0 0 19 2 1 0 0 0 0 20 1 1 0 0 0 0 21 4 1 0 0 0 0 22 3 1 0 0 0 0 23 18 1 0 0 0 0 24 8 1 0 0 0 0 25 8 1 0 0 0 0 26 15 1 0 0 0 0 27 11 1 0 0 0 0 28 11 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 19 2 0 0 0 0 32 20 2 0 0 0 0 33 27 2 0 0 0 0 34 28 1 0 0 0 0 35 34 2 0 0 0 0 5 3 1 0 0 0 0 29 21 2 0 0 0 0 22 30 2 0 0 0 0 35 33 1 0 0 0 0 M END > (19794) 19794 > (19794) Guigen Li > (19794) 19794 > (19794) 1.000000000000000e-002 > (19794) TSI-135 $$$$ fmoc -ISIS- 11220416162D fluorenylmethyloxycarbonyl 26 28 0 0 0 0 0 0 0 0999 V2000 5.0750 -6.2917 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.2917 -7.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -7.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2167 -8.3042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9292 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -6.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -9.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -7.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -9.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -9.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -9.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -3.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6422 -8.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 -7.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3537 -7.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6352 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9261 -7.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 4 10 1 6 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 14 2 0 0 0 0 16 11 1 0 0 0 0 17 12 2 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 20 16 2 0 0 0 0 19 18 2 0 0 0 0 20 21 1 0 0 0 0 5 22 2 0 0 0 0 2 1 1 0 0 0 0 22 23 1 0 0 0 0 3 2 1 6 0 0 0 23 24 2 0 0 0 0 4 3 1 0 0 0 0 24 25 1 0 0 0 0 5 4 1 0 0 0 0 25 26 2 0 0 0 0 26 5 1 0 0 0 0 M END > (19795) 19795 > (19795) Guigen Li > (19795) 19795 > (19795) 1.000000000000000e-001 > (19795) 14 > (19795) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 33 35 0 0 0 0 0 0 0 0999 V2000 -2.0039 -2.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -3.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -3.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1500 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -4.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 -6.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -6.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -7.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -7.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -7.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 -7.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 -7.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -6.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 1 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 7 9 1 6 0 0 0 17 19 1 0 0 0 0 4 5 1 0 0 0 0 16 20 1 0 0 0 0 7 10 1 6 0 0 0 16 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 4 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 12 13 1 0 0 0 0 20 27 2 0 0 0 0 1 2 2 0 0 0 0 27 28 1 0 0 0 0 13 14 1 0 0 0 0 28 29 2 0 0 0 0 5 7 1 0 0 0 0 29 30 1 0 0 0 0 11 15 1 0 0 0 0 30 31 2 0 0 0 0 31 20 1 0 0 0 0 3 4 2 0 0 0 0 19 32 1 0 0 0 0 15 16 2 0 0 0 0 32 33 1 0 0 0 0 M END > (19796) 19796 > (19796) Guigen Li > (19796) 19796 > (19796) 1.000000000000000e-002 > (19796) GR-205 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 3.2750 -4.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0292 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -5.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5625 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -4.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -5.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -7.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 -5.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -6.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 2 2 0 0 0 0 3 10 1 1 0 0 0 11 4 2 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 12 1 0 0 0 0 15 12 2 0 0 0 0 16 13 1 0 0 0 0 17 13 2 0 0 0 0 18 17 1 0 0 0 0 19 16 2 0 0 0 0 20 14 2 0 0 0 0 21 15 1 0 0 0 0 22 18 2 0 0 0 0 23 21 2 0 0 0 0 7 5 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > (19797) 19797 > (19797) Guigen Li > (19797) 19797 > (19797) 1.000000000000000e-002 > (19797) none $$$$ -ISIS- 11220416162D 33 35 0 0 0 0 0 0 0 0999 V2000 9.8250 -8.2458 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 8.0625 -6.3250 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 3.7625 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -5.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -6.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -7.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7708 -7.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1333 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7708 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3333 -8.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7708 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -7.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 19 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 5 1 0 0 0 0 14 6 2 0 0 0 0 15 6 1 0 0 0 0 16 4 2 0 0 0 0 17 8 2 0 0 0 0 18 8 1 0 0 0 0 19 21 1 0 0 0 0 20 10 1 0 0 0 0 21 20 1 0 0 0 0 22 12 1 0 0 0 0 23 13 2 0 0 0 0 24 16 1 0 0 0 0 25 11 2 0 0 0 0 26 14 1 0 0 0 0 27 15 2 0 0 0 0 28 18 2 0 0 0 0 29 17 1 0 0 0 0 30 27 1 0 0 0 0 31 25 1 0 0 0 0 32 23 1 0 0 0 0 33 29 2 0 0 0 0 31 24 2 0 0 0 0 30 26 2 0 0 0 0 32 22 2 0 0 0 0 28 33 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > (19798) 19798 > (19798) Guigen Li > (19798) 19798 > (19798) 1.000000000000000e-001 > (19798) none $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 6.1000 -2.8875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1042 -2.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -1.2292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8208 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.8167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9292 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 0.0125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -0.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.2250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0795 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 1 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 10 4 2 0 0 0 0 11 9 2 0 0 0 0 12 9 1 0 0 0 0 5 13 1 6 0 0 0 14 4 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 17 12 2 0 0 0 0 18 15 1 0 0 0 0 19 8 2 0 0 0 0 20 8 1 0 0 0 0 21 14 1 0 0 0 0 22 20 2 0 0 0 0 23 19 1 0 0 0 0 24 22 1 0 0 0 0 24 23 2 0 0 0 0 17 15 1 0 0 0 0 24 25 1 0 0 0 0 M END > (19799) 19799 > (19799) Guigen Li > (19799) 19799 > (19799) 1.000000000000000e-002 > (19799) none > (19799) (+-) $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 1.3374 -3.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -3.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 -2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -2.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -2.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -2.7581 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -2.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 -3.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -2.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0476 -4.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -4.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 M END > (19800) 19800 > (19800) Guigen Li > (19800) 19800 > (19800) 2.000000000000000e-002 > (19800) 8 > (19800) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.4875 -3.0917 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.4833 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -2.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -2.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 -3.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -3.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -4.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -5.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -5.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -5.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -4.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 1 5 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 1 3 1 0 0 0 0 2 11 2 0 0 0 0 3 6 2 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 2 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 1 4 2 0 0 0 0 14 15 2 0 0 0 0 15 2 1 0 0 0 0 M END > (19801) 19801 > (19801) Guigen Li > (19801) 19801 > (19801) 5.000000000000000e-001 > (19801) none $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 7.0000 -5.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -5.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -4.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 -7.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 1 7 1 6 0 0 0 8 4 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 2 0 0 0 0 11 10 2 0 0 0 0 16 17 1 0 0 0 0 M END > (19802) 19802 > (19802) Guigen Li > (19802) 19802 > (19802) 2.000000000000000e-003 > (19802) none $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 2.9417 -3.6792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -3.2667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8042 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -4.2667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8000 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -4.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 3 5 1 6 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 1 11 1 6 0 0 0 12 10 1 0 0 0 0 13 12 1 0 0 0 0 14 6 1 0 0 0 0 15 9 2 0 0 0 0 16 9 1 0 0 0 0 17 13 2 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 16 2 0 0 0 0 23 18 2 0 0 0 0 24 17 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 21 25 2 0 0 0 0 24 26 2 0 0 0 0 M END > (19803) 19803 > (19803) Guigen Li > (19803) 19803 > (19803) 1.000000000000000e-002 > (19803) none $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6542 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -2.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -3.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -3.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > (19804) 19804 > (19804) Guigen Li > (19804) 19804 > (19804) 1.000000000000000e-001 > (19804) 30 > (19804) list 2 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 5.5750 -2.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1292 -2.3333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.5458 -3.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1792 -4.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5708 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -4.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3587 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 8 2 0 0 0 0 13 8 1 0 0 0 0 14 13 2 0 0 0 0 15 10 1 0 0 0 0 16 11 2 0 0 0 0 17 12 1 0 0 0 0 18 17 2 0 0 0 0 19 16 1 0 0 0 0 4 3 1 0 0 0 0 14 18 1 0 0 0 0 19 15 2 0 0 0 0 19 20 1 0 0 0 0 M END > (19805) 19805 > (19805) Guigen Li > (19805) 188-190 > (19805) 19805 > (19805) 1.000000000000000e-001 > (19805) none $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3042 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -3.0458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7282 -2.6375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7282 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -1.3958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0162 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -3.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3017 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 -4.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 -3.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8519 -3.6315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 1 0 0 0 1 2 1 0 0 0 0 3 8 1 6 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 1 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > (19806) 19806 > (19806) Guigen Li > (19806) 19806 > (19806) 1.000000000000000e-001 > (19806) 16 > (19806) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 4.8458 -1.6708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8458 -2.4958 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4333 -0.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2583 -0.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0208 -2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 4 3 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > (19807) 19807 > (19807) Guigen Li > (19807) 19807 > (19807) 3.000000000000000e-003 > (19807) none $$$$ -ISIS- 11220416162D 20 23 0 0 0 0 0 0 0 0999 V2000 5.9750 -6.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3833 -5.5542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1792 -5.3375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7708 -6.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8917 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7539 -4.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 -3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -3.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 -6.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5612 -6.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -6.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -7.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 -8.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 -7.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 2 0 0 0 0 6 5 1 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 3 7 1 0 0 0 0 1 4 1 0 0 0 0 15 16 2 0 0 0 0 4 8 1 0 0 0 0 16 17 1 0 0 0 0 8 7 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 2 9 1 1 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 1 15 1 6 0 0 0 M END > (19808) 19808 > (19808) Guigen Li > (19808) 19808 > (19808) 1.000000000000000e-001 > (19808) 17 > (19808) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 5.2750 -3.9625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2708 -3.1333 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.6875 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -4.6792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4458 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9792 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 11 1 0 0 0 0 4 3 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > (19809) 19809 > (19809) Guigen Li > (19809) 19809 > (19809) 1.500000000000000e-002 > (19809) none $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 4.1208 -2.4042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8333 -2.8167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5429 -2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -1.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -1.1730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1179 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -1.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7602 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -0.5686 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5852 -0.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -3.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8355 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -4.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 2 0 0 0 0 1 6 1 0 0 0 0 15 17 1 0 0 0 0 17 1 1 6 0 0 0 2 3 1 0 0 0 0 2 18 1 1 0 0 0 3 4 1 0 0 0 0 5 19 1 6 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 7 12 1 0 0 0 0 18 21 1 0 0 0 0 8 9 1 0 0 0 0 12 22 1 0 0 0 0 9 10 1 0 0 0 0 22 23 2 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 9 13 2 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 M END > (19810) 19810 > (19810) Guigen Li > (19810) 19810 > (19810) 5.000000000000000e-002 > (19810) 18 > (19810) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 5.0958 -3.7583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0917 -2.9292 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.6792 -4.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5125 -4.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2625 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -2.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 3 4 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > (19811) 19811 > (19811) Guigen Li > (19811) 19811 > (19811) 1.000000000000000e-001 > (19811) none $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 2.6958 -3.7292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2083 -4.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -3.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4167 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -3.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3542 -4.4375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7917 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -5.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -4.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -5.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9542 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -3.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5375 -0.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 2 2 0 0 0 0 12 3 2 0 0 0 0 13 9 1 0 0 0 0 14 8 1 0 0 0 0 15 10 2 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 5 2 0 0 0 0 21 16 2 0 0 0 0 22 15 1 0 0 0 0 23 14 1 0 0 0 0 24 18 1 0 0 0 0 25 6 2 0 0 0 0 26 17 1 0 0 0 0 27 17 1 0 0 0 0 28 23 1 0 0 0 0 29 20 1 0 0 0 0 30 25 1 0 0 0 0 5 6 1 0 0 0 0 22 18 2 0 0 0 0 29 30 2 0 0 0 0 13 19 1 0 0 0 0 M END > (19812) 19812 > (19812) Guigen Li > (19812) 19812 > (19812) 1.000000000000000e-001 > (19812) none $$$$ -ISIS- 11220416162D 29 32 0 0 0 0 0 0 0 0999 V2000 6.4042 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -7.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -6.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -7.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -8.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -4.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -9.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -9.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -10.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -8.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -7.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1208 -4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -10.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1125 -9.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1167 -10.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 12 9 2 0 0 0 0 13 10 2 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 8 1 0 0 0 0 17 11 2 0 0 0 0 18 16 2 0 0 0 0 19 14 1 0 0 0 0 20 14 2 0 0 0 0 21 15 2 0 0 0 0 22 15 1 0 0 0 0 23 17 1 0 0 0 0 24 20 1 0 0 0 0 25 21 1 0 0 0 0 26 22 2 0 0 0 0 27 19 2 0 0 0 0 28 24 2 0 0 0 0 29 26 1 0 0 0 0 4 8 1 0 0 0 0 18 17 1 0 0 0 0 25 29 2 0 0 0 0 27 28 1 0 0 0 0 M END > (19813) 19813 > (19813) Abdelkrim Ramdani > (19813) 19813 > (19813) 5.000000000000000e-003 > (19813) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 31 34 0 0 0 0 0 0 0 0999 V2000 6.0542 -7.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -7.8083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -6.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -7.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -7.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -8.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -9.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -7.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -9.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -5.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -10.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 -8.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -7.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7833 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -10.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -9.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 -7.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4917 -10.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 14 10 2 0 0 0 0 15 9 2 0 0 0 0 16 8 1 0 0 0 0 17 11 1 0 0 0 0 18 11 2 0 0 0 0 19 12 2 0 0 0 0 20 12 1 0 0 0 0 21 13 2 0 0 0 0 22 21 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 20 2 0 0 0 0 26 17 2 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 29 21 1 0 0 0 0 30 27 1 0 0 0 0 31 28 1 0 0 0 0 4 8 1 0 0 0 0 16 22 2 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 M END > (19814) 19814 > (19814) Abdelkrim Ramdani > (19814) 19814 > (19814) 1.000000000000000e-003 > (19814) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 6.4083 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -7.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -6.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -7.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -8.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -4.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -9.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -9.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -7.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -10.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -8.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -7.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -10.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -9.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4083 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -10.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 11 7 2 0 0 0 0 12 8 2 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 17 13 1 0 0 0 0 18 13 2 0 0 0 0 19 14 2 0 0 0 0 20 14 1 0 0 0 0 21 16 2 0 0 0 0 22 15 2 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 25 20 2 0 0 0 0 26 17 2 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 4 9 1 0 0 0 0 21 22 1 0 0 0 0 24 28 2 0 0 0 0 26 27 1 0 0 0 0 M END > (19815) 19815 > (19815) Abdelkrim Ramdani > (19815) 19815 > (19815) 2.500000000000000e-001 > (19815) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 16 15 0 0 0 0 0 0 0 0999 V2000 4.1625 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -6.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0417 -6.8292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2167 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -5.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -7.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -7.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -6.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 10 1 0 0 0 0 16 10 1 0 0 0 0 M END > (19816) 19816 > (19816) Abdelkrim Ramdani > (19816) oil > (19816) 19816 > (19816) 1.000000000000000e-001 > (19816) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 5.4542 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -1.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7375 -1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4542 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0292 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -3.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -0.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2875 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 -3.4750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 11 3 0 0 0 0 13 4 1 0 0 0 0 14 6 2 0 0 0 0 15 3 2 0 0 0 0 16 13 1 0 0 0 0 17 13 2 0 0 0 0 18 19 2 0 0 0 0 19 17 1 0 0 0 0 20 16 2 0 0 0 0 21 18 1 0 0 0 0 22 8 1 0 0 0 0 23 10 1 0 0 0 0 24 22 2 0 0 0 0 25 23 2 0 0 0 0 6 5 1 0 0 0 0 8 10 2 0 0 0 0 20 18 1 0 0 0 0 24 25 1 0 0 0 0 M END > (19817) 19817 > (19817) M.A.Al-Haiza > (19817) 254 > (19817) 19817 > (19817) 1.000000000000000e-001 > (19817) 3a > (19817) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 4.6625 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -2.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3792 -1.9833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2292 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 12 4 2 0 0 0 0 13 6 1 0 0 0 0 14 3 2 0 0 0 0 15 11 2 0 0 0 0 16 13 1 0 0 0 0 17 13 2 0 0 0 0 18 11 1 0 0 0 0 19 21 2 0 0 0 0 20 16 2 0 0 0 0 21 17 1 0 0 0 0 22 19 1 0 0 0 0 23 8 1 0 0 0 0 24 10 1 0 0 0 0 25 18 1 0 0 0 0 26 23 2 0 0 0 0 27 24 2 0 0 0 0 28 25 1 0 0 0 0 4 5 1 0 0 0 0 8 10 2 0 0 0 0 20 19 1 0 0 0 0 26 27 1 0 0 0 0 M END > (19818) 19818 > (19818) M.A.Al-Haiza > (19818) 192 > (19818) 19818 > (19818) 1.000000000000000e-002 > (19818) 3b > (19818) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 27 31 0 0 0 0 0 0 0 0999 V2000 4.6625 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -2.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9458 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 6 1 0 0 0 0 16 5 2 0 0 0 0 17 10 2 0 0 0 0 18 15 1 0 0 0 0 19 15 2 0 0 0 0 20 21 2 0 0 0 0 21 19 1 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 24 8 1 0 0 0 0 25 13 1 0 0 0 0 26 24 2 0 0 0 0 27 25 2 0 0 0 0 7 3 1 0 0 0 0 8 13 2 0 0 0 0 22 20 1 0 0 0 0 11 14 2 0 0 0 0 26 27 1 0 0 0 0 M END > (19819) 19819 > (19819) M.A.Al-Haiza > (19819) >300 > (19819) 19819 > (19819) 1.000000000000000e-002 > (19819) 5 > (19819) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 27 31 0 0 0 0 0 0 0 0999 V2000 4.6625 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -2.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9458 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -0.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -1.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -1.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 3 1 0 0 0 0 11 12 1 0 0 0 0 12 4 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 6 1 0 0 0 0 16 5 2 0 0 0 0 17 15 2 0 0 0 0 18 15 1 0 0 0 0 19 12 1 0 0 0 0 20 22 1 0 0 0 0 21 17 1 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 24 8 1 0 0 0 0 25 13 1 0 0 0 0 26 24 2 0 0 0 0 27 25 2 0 0 0 0 7 3 1 0 0 0 0 8 13 2 0 0 0 0 21 20 2 0 0 0 0 11 14 2 0 0 0 0 26 27 1 0 0 0 0 M END > (19820) 19820 > (19820) M.A.Al-Haiza > (19820) >300 > (19820) 19820 > (19820) 1.000000000000000e-002 > (19820) 6 > (19820) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 4.6625 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -4.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -1.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -2.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9458 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -4.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -1.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -2.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -4.4542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 8 2 0 0 0 0 15 6 1 0 0 0 0 16 3 2 0 0 0 0 17 11 1 0 0 0 0 18 15 1 0 0 0 0 19 15 2 0 0 0 0 20 14 1 0 0 0 0 21 23 2 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 9 1 0 0 0 0 26 12 1 0 0 0 0 27 25 2 0 0 0 0 28 26 2 0 0 0 0 7 4 1 0 0 0 0 9 12 2 0 0 0 0 22 21 1 0 0 0 0 13 14 1 0 0 0 0 27 28 1 0 0 0 0 M END > (19821) 19821 > (19821) M.A.Al-Haiza > (19821) >300 > (19821) 19821 > (19821) 1.000000000000000e-002 > (19821) 7 > (19821) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 35 39 0 0 0 0 0 0 0 0999 V2000 4.6667 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9625 -2.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -1.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -0.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -2.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -5.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -5.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 4 1 0 0 0 0 14 11 1 0 0 0 0 15 6 1 0 0 0 0 16 5 2 0 0 0 0 17 14 1 0 0 0 0 18 11 2 0 0 0 0 19 14 2 0 0 0 0 20 13 2 0 0 0 0 21 17 1 0 0 0 0 22 19 1 0 0 0 0 23 15 2 0 0 0 0 24 15 1 0 0 0 0 25 13 1 0 0 0 0 26 28 1 0 0 0 0 27 23 1 0 0 0 0 28 24 2 0 0 0 0 29 26 1 0 0 0 0 30 9 1 0 0 0 0 31 12 1 0 0 0 0 32 25 1 0 0 0 0 33 30 2 0 0 0 0 34 31 2 0 0 0 0 35 32 1 0 0 0 0 7 3 1 0 0 0 0 9 12 2 0 0 0 0 27 26 2 0 0 0 0 33 34 1 0 0 0 0 22 21 2 0 0 0 0 M END > (19822) 19822 > (19822) M.A.Al-Haiza > (19822) 140 > (19822) 19822 > (19822) 1.000000000000000e-002 > (19822) 9a > (19822) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 32 35 0 0 0 0 0 0 0 0999 V2000 4.6667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9625 -3.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -2.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -6.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 -1.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 4 1 0 0 0 0 13 10 1 0 0 0 0 14 6 1 0 0 0 0 15 5 2 0 0 0 0 16 12 2 0 0 0 0 17 13 2 0 0 0 0 18 14 1 0 0 0 0 19 14 2 0 0 0 0 20 12 1 0 0 0 0 21 23 2 0 0 0 0 22 18 2 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 8 1 0 0 0 0 26 27 1 0 0 0 0 27 13 1 0 0 0 0 28 11 1 0 0 0 0 29 20 1 0 0 0 0 30 25 2 0 0 0 0 31 28 2 0 0 0 0 32 29 1 0 0 0 0 3 7 1 0 0 0 0 8 11 2 0 0 0 0 22 21 1 0 0 0 0 30 31 1 0 0 0 0 M END > (19823) 19823 > (19823) M.A.Al-Haiza > (19823) 158 > (19823) 19823 > (19823) 1.000000000000000e-002 > (19823) 9b > (19823) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 31 35 0 0 0 0 0 0 0 0999 V2000 5.3667 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9625 -3.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -2.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -3.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -2.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -6.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 14 13 1 0 0 0 0 15 7 1 0 0 0 0 16 6 2 0 0 0 0 17 5 2 0 0 0 0 18 10 2 0 0 0 0 19 15 2 0 0 0 0 20 15 1 0 0 0 0 21 11 1 0 0 0 0 22 24 1 0 0 0 0 23 19 1 0 0 0 0 24 20 2 0 0 0 0 25 22 1 0 0 0 0 26 12 1 0 0 0 0 27 14 1 0 0 0 0 28 21 1 0 0 0 0 29 26 2 0 0 0 0 30 27 2 0 0 0 0 31 28 1 0 0 0 0 4 8 1 0 0 0 0 10 9 1 0 0 0 0 23 22 2 0 0 0 0 12 14 2 0 0 0 0 29 30 1 0 0 0 0 M END > (19824) 19824 > (19824) M.A.Al-Haiza > (19824) 196 > (19824) 19824 > (19824) 1.000000000000000e-002 > (19824) 10 > (19824) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 35 40 0 0 0 0 0 0 0 0999 V2000 6.2458 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -6.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5458 -9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -8.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5458 -6.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -7.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -9.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -7.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -9.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -9.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -8.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -9.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -9.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -2.5917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -9.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -9.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 11 2 0 0 0 0 15 8 1 0 0 0 0 16 5 2 0 0 0 0 17 7 2 0 0 0 0 18 13 1 0 0 0 0 19 13 2 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 23 2 0 0 0 0 27 21 2 0 0 0 0 28 22 1 0 0 0 0 29 20 1 0 0 0 0 30 25 1 0 0 0 0 31 24 1 0 0 0 0 32 11 1 0 0 0 0 33 14 1 0 0 0 0 34 32 2 0 0 0 0 35 34 1 0 0 0 0 10 4 1 0 0 0 0 6 9 1 0 0 0 0 29 25 2 0 0 0 0 14 12 1 0 0 0 0 28 24 2 0 0 0 0 33 35 2 0 0 0 0 M END > (19825) 19825 > (19825) M.A.Al-Haiza > (19825) 230 > (19825) 19825 > (19825) 1.000000000000000e-002 > (19825) 11 > (19825) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 4.4542 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0292 -0.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0292 -0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7333 -2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -0.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 1.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 1.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -2.6250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2917 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 7 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 6 2 0 0 0 0 14 2 1 0 0 0 0 15 12 2 0 0 0 0 16 12 1 0 0 0 0 17 11 1 0 0 0 0 18 19 1 0 0 0 0 19 16 2 0 0 0 0 20 15 1 0 0 0 0 21 18 1 0 0 0 0 22 9 1 0 0 0 0 23 10 1 0 0 0 0 24 17 2 0 0 0 0 25 17 1 0 0 0 0 26 22 2 0 0 0 0 27 23 2 0 0 0 0 28 25 2 0 0 0 0 29 24 1 0 0 0 0 30 28 1 0 0 0 0 5 4 1 0 0 0 0 20 18 2 0 0 0 0 9 10 2 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 M END > (19826) 19826 > (19826) M.A.Al-Haiza > (19826) 282 > (19826) 19826 > (19826) 1.000000000000000e-002 > (19826) 12 > (19826) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 35 40 0 0 0 0 0 0 0 0999 V2000 6.2458 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -7.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -6.2458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -8.2750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5458 -9.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -7.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -9.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -8.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -9.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 -6.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -7.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -8.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -9.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -8.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3417 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -9.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -9.8917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -2.5917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -9.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -9.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 2 0 0 0 0 4 6 2 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 4 1 0 0 0 0 14 11 2 0 0 0 0 15 8 1 0 0 0 0 16 13 1 0 0 0 0 17 9 2 0 0 0 0 18 13 2 0 0 0 0 19 6 1 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 16 2 0 0 0 0 23 16 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 23 2 0 0 0 0 27 21 2 0 0 0 0 28 22 1 0 0 0 0 29 20 1 0 0 0 0 30 25 1 0 0 0 0 31 24 1 0 0 0 0 32 11 1 0 0 0 0 33 14 1 0 0 0 0 34 32 2 0 0 0 0 35 34 1 0 0 0 0 10 5 1 0 0 0 0 4 7 1 0 0 0 0 29 25 2 0 0 0 0 14 12 1 0 0 0 0 28 24 2 0 0 0 0 33 35 2 0 0 0 0 M END > (19827) 19827 > (19827) M.A.Al-Haiza > (19827) 230 > (19827) 19827 > (19827) 1.000000000000000e-002 > (19827) Molecules 2003, 8, 275-286 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 5.9917 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -2.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4167 -2.0417 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.7042 -1.6292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5792 -1.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2458 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -2.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4125 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -3.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9542 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 2 0 0 0 0 7 2 1 0 0 0 0 8 10 1 0 0 0 0 9 3 2 0 0 0 0 10 6 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 4 13 1 1 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 8 5 1 0 0 0 0 8 7 1 0 0 0 0 M END > (19828) 19828 > (19828) Mohammad R. Saidi > (19828) 19828 > (19828) 1.000000000000000e-002 > (19828) 1 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.5125 -4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -4.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -5.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -4.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -4.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 7 5 2 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 8 1 0 0 0 0 11 4 2 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 14 10 2 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 6 12 1 0 0 0 0 4 7 1 0 0 0 0 M END > (19829) 19829 > (19829) Mohammad R. Saidi > (19829) 19829 > (19829) 1.000000000000000e-002 > (19829) 2 > (19829) Molecules 2002, 7, 72-74 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 5.0292 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -5.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -5.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7417 -4.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -4.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -6.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -6.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 2 0 0 0 0 13 11 2 0 0 0 0 13 12 1 0 0 0 0 M END > (19830) 19830 > (19830) Mohammad R. Saidi > (19830) liquid > (19830) 19830 > (19830) 1.000000000000000e-002 > (19830) 3 > (19830) Molecules 2002, 7, 72-74 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 7.1042 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -3.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -4.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5458 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -4.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 10 2 0 0 0 0 15 13 2 0 0 0 0 15 14 1 0 0 0 0 M END > (19831) 19831 > (19831) Mohammad R. Saidi > (19831) 19831 > (19831) 1.000000000000000e-002 > (19831) 4 > (19831) Molecules 2002, 7, 72-74 $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 5.9208 -6.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -6.0750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6667 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 -6.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3333 -7.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -8.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1417 -5.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 -4.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8667 -8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -7.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -4.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 19 10 1 0 0 0 0 20 9 2 0 0 0 0 21 9 1 0 0 0 0 22 12 1 0 0 0 0 23 18 1 0 0 0 0 24 19 2 0 0 0 0 25 20 1 0 0 0 0 26 21 2 0 0 0 0 27 22 2 0 0 0 0 28 26 1 0 0 0 0 5 4 1 0 0 0 0 10 12 2 0 0 0 0 25 28 2 0 0 0 0 17 18 2 0 0 0 0 24 27 1 0 0 0 0 M END > (19832) 19832 > (19832) Davood Azarifar > (19832) 167-168 > (19832) 19832 > (19832) 1.000000000000000e+000 > (19832) 5ag > (19832) Molecules 2003, 8, 642-648 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 5.3958 -2.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -2.0083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4875 -2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1375 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -4.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -3.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 6 2 0 0 0 0 10 8 1 0 0 0 0 11 2 1 0 0 0 0 12 7 1 0 0 0 0 13 10 2 0 0 0 0 14 12 2 0 0 0 0 15 9 1 0 0 0 0 16 6 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 19 13 1 0 0 0 0 20 16 2 0 0 0 0 21 17 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 3 5 1 0 0 0 0 14 13 1 0 0 0 0 22 18 2 0 0 0 0 19 23 2 0 0 0 0 11 24 1 0 0 0 0 2 1 1 0 0 0 0 11 25 2 0 0 0 0 M END > (19833) 19833 > (19833) Davood Azarifar > (19833) 172-173 > (19833) 19833 > (19833) 1.000000000000000e+000 > (19833) 5bf > (19833) Molecules 2003, 8, 642-648 $$$$ -ISIS- 11220416162D 29 33 0 0 0 0 0 0 0 0999 V2000 5.9208 -6.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -6.0750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6667 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -6.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3333 -7.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -5.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -8.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -8.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -7.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -8.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 -8.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -8.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5542 -8.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -8.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 13 1 0 0 0 0 13 11 2 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 15 2 0 0 0 0 18 14 1 0 0 0 0 19 16 1 0 0 0 0 20 10 1 0 0 0 0 21 9 1 0 0 0 0 22 9 2 0 0 0 0 23 12 1 0 0 0 0 24 19 1 0 0 0 0 25 20 2 0 0 0 0 26 21 2 0 0 0 0 27 22 1 0 0 0 0 28 23 2 0 0 0 0 29 27 2 0 0 0 0 5 4 1 0 0 0 0 10 12 2 0 0 0 0 26 29 1 0 0 0 0 18 16 2 0 0 0 0 25 28 1 0 0 0 0 M END > (19834) 19834 > (19834) Davood Azarifar > (19834) 135-136 > (19834) 19834 > (19834) 1.000000000000000e+000 > (19834) 5dg > (19834) Molecules 2003, 8, 642-648 $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 6.3333 -5.6958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5042 -5.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -6.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9167 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -4.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -7.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -7.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 -7.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 -6.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -8.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 -8.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2792 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 5 2 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 14 15 1 0 0 0 0 15 12 2 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 19 1 0 0 0 0 19 17 2 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 10 1 0 0 0 0 23 14 1 0 0 0 0 24 21 1 0 0 0 0 25 22 2 0 0 0 0 26 23 2 0 0 0 0 3 6 1 0 0 0 0 20 18 2 0 0 0 0 10 14 2 0 0 0 0 25 26 1 0 0 0 0 M END > (19835) 19835 > (19835) Davood Azarifar > (19835) 173-175 > (19835) 19835 > (19835) 1.000000000000000e+000 > (19835) 5dh > (19835) Molecules 2003, 8, 642-648 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 5.9208 -6.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -6.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6667 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -6.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3333 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 -8.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9542 -8.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -8.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -7.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -8.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0542 -9.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -8.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4875 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 7 1 0 0 0 0 11 16 2 0 0 0 0 12 11 1 0 0 0 0 13 6 1 0 0 0 0 14 8 1 0 0 0 0 15 8 2 0 0 0 0 16 15 1 0 0 0 0 17 14 2 0 0 0 0 18 19 1 0 0 0 0 19 13 2 0 0 0 0 20 12 1 0 0 0 0 21 12 1 0 0 0 0 22 10 1 0 0 0 0 23 9 1 0 0 0 0 24 9 2 0 0 0 0 25 18 1 0 0 0 0 26 22 2 0 0 0 0 27 24 1 0 0 0 0 28 23 2 0 0 0 0 29 25 2 0 0 0 0 30 27 2 0 0 0 0 5 4 1 0 0 0 0 10 18 2 0 0 0 0 28 30 1 0 0 0 0 17 11 1 0 0 0 0 26 29 1 0 0 0 0 M END > (19836) 19836 > (19836) Davood Azarifar > (19836) 185-186 > (19836) 19836 > (19836) 1.000000000000000e+000 > (19836) 5eg > (19836) Molecules 2003, 8, 642-648 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 5.4500 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -5.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -6.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 10 2 0 0 0 0 9 3 1 0 0 0 0 10 7 1 0 0 0 0 11 6 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 16 1 0 0 0 0 8 11 1 0 0 0 0 15 17 2 0 0 0 0 M END > (19837) 19837 > (19837) Javad Safaei-Ghomi > (19837) 95-97 > (19837) 19837 > (19837) 1.000000000000000e+000 > (19837) 1 > (19837) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 6.6042 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -5.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6833 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -6.5258 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2898 -5.8141 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2992 -7.2430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 10 1 0 0 0 0 10 8 2 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 6 1 0 0 0 0 14 12 1 0 0 0 0 15 13 2 0 0 0 0 16 15 1 0 0 0 0 11 9 2 0 0 0 0 16 14 2 0 0 0 0 1 4 2 0 0 0 0 2 1 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 3 17 1 0 0 0 0 M CHG 2 17 1 18 -1 M END > (19838) 19838 > (19838) Javad Safaei-Ghomi > (19838) 161 > (19838) 19838 > (19838) 1.000000000000000e+000 > (19838) 2 > (19838) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.6042 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6833 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 10 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 5 2 0 0 0 0 14 5 1 0 0 0 0 15 12 1 0 0 0 0 16 14 2 0 0 0 0 17 13 1 0 0 0 0 18 16 1 0 0 0 0 11 7 2 0 0 0 0 17 18 2 0 0 0 0 M END > (19839) 19839 > (19839) Javad Safaei-Ghomi > (19839) 76 > (19839) 19839 > (19839) 1.000000000000000e+000 > (19839) 3 > (19839) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 6.6042 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -7.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -6.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -8.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6833 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 6 2 0 0 0 0 10 11 2 0 0 0 0 11 9 1 0 0 0 0 12 3 1 0 0 0 0 13 10 1 0 0 0 0 14 8 1 0 0 0 0 15 8 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 14 2 0 0 0 0 19 15 1 0 0 0 0 20 19 2 0 0 0 0 18 20 1 0 0 0 0 10 5 1 0 0 0 0 M END > (19840) 19840 > (19840) Javad Safaei-Ghomi > (19840) 69-70 > (19840) 19840 > (19840) 1.000000000000000e+000 > (19840) 4 > (19840) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.6042 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -5.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6833 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -7.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -6.5250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -6.5042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -5.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 12 2 0 0 0 0 10 17 1 0 0 0 0 11 6 2 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 14 9 1 0 0 0 0 15 8 2 0 0 0 0 16 8 1 0 0 0 0 17 16 2 0 0 0 0 18 15 1 0 0 0 0 18 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > (19841) 19841 > (19841) Javad Safaei-Ghomi > (19841) 167-168 > (19841) 19841 > (19841) 1.000000000000000e+000 > (19841) 5 > (19841) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 2.2320 -6.5300 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1292 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -5.8182 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0583 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -7.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -6.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -5.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -7.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -7.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0292 -6.5083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -6.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -5.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7917 -7.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 14 1 0 0 0 0 8 3 1 0 0 0 0 9 3 2 0 0 0 0 11 5 2 0 0 0 0 10 5 1 0 0 0 0 13 8 2 0 0 0 0 12 8 1 0 0 0 0 14 18 2 0 0 0 0 16 20 1 0 0 0 0 17 10 2 0 0 0 0 18 11 1 0 0 0 0 19 13 1 0 0 0 0 20 12 2 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 16 19 2 0 0 0 0 2 7 2 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 5 1 1 0 0 0 0 M CHG 2 1 1 4 -1 M END > (19842) 19842 > (19842) Javad Safaei-Ghomi > (19842) 163 > (19842) 19842 > (19842) 1.000000000000000e+000 > (19842) 6 > (19842) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.6458 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -6.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -5.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -5.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -5.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -6.2633 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4023 -5.5516 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4117 -6.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 2 0 0 0 0 8 6 2 0 0 0 0 2 5 2 0 0 0 0 3 1 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 10 1 0 0 0 0 M CHG 2 10 1 11 -1 M END > (19843) 19843 > (19843) Javad Safaei-Ghomi > (19843) 129-130 > (19843) 19843 > (19843) 1.800000000000000e+000 > (19843) 7 > (19843) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 27 30 0 0 0 0 0 0 0 0999 V2000 5.0250 -3.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6926 -3.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4913 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0739 -3.3317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3625 -3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 -4.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -4.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3944 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -4.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -3.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -1.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7803 -4.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -4.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1996 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1972 -3.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4881 -3.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9083 -4.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9091 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6224 -4.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6208 -5.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 11 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 8 7 1 0 0 0 0 15 16 1 0 0 0 0 13 12 1 0 0 0 0 12 7 2 0 0 0 0 14 13 2 0 0 0 0 7 10 1 0 0 0 0 9 17 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 18 19 2 0 0 0 0 6 1 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 1 2 1 1 0 0 0 21 22 1 0 0 0 0 2 3 1 1 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 4 3 1 1 0 0 0 21 24 1 0 0 0 0 1 10 1 0 0 0 0 24 25 1 0 0 0 0 1 9 1 0 0 0 0 24 26 1 0 0 0 0 9 8 1 0 0 0 0 24 27 1 0 0 0 0 M END > (19844) 19844 > (19844) Shu-Kun Lin > (19844) 166-167 > (19844) 19844 > (19844) 7.643000000000000e-001 > (19844) Lin9/6/3 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 6.9875 -12.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -12.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -12.4083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -11.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -13.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -11.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -13.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -12.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 -13.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0250 -13.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 5 2 1 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 3 2 1 0 0 0 0 10 9 1 0 0 0 0 8 9 2 0 0 0 0 M END > (19845) 19845 > (19845) Javad Safaei-Ghomi > (19845) 100-102 > (19845) 19845 > (19845) 1.920000000000000e+001 > (19845) 10 > (19845) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 5.6676 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3871 -2.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -3.1516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2542 -3.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4139 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1371 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1347 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 -3.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8542 -1.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8549 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5808 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5792 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -3.1042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6386 -3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -3.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -3.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 3 6 1 0 0 0 0 12 14 1 0 0 0 0 16 1 1 0 0 0 0 12 15 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 8 9 2 0 0 0 0 3 4 1 1 0 0 0 9 10 1 0 0 0 0 4 5 1 1 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 16 5 1 1 0 0 0 9 12 1 0 0 0 0 16 20 1 0 0 0 0 16 19 1 0 0 0 0 19 18 1 0 0 0 0 18 21 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 18 17 1 0 0 0 0 25 26 1 0 0 0 0 23 22 1 0 0 0 0 22 17 2 0 0 0 0 24 23 2 0 0 0 0 17 20 1 0 0 0 0 M END > (19846) 19846 > (19846) Shu-Kun Lin > (19846) 84-85 > (19846) 19846 > (19846) 2.030000000000000e-001 > (19846) Lin10/1 $$$$ -ISIS- 11220416162D 8 8 0 0 0 0 0 0 0 0999 V2000 2.3917 -5.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -5.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 -5.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -5.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 6 1 0 0 0 0 M END > (19847) 19847 > (19847) Javad Safaei-Ghomi > (19847) 88-90 > (19847) 19847 > (19847) 1.000000000000000e+000 > (19847) 12 > (19847) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 7.1000 -6.9542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.6917 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -5.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -7.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -6.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -7.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -5.5169 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2281 -4.8005 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2213 -6.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 1 2 0 0 0 0 6 1 2 0 0 0 0 7 2 2 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 9 10 2 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 4 12 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > (19848) 19848 > (19848) Javad Safaei-Ghomi > (19848) 133 > (19848) 19848 > (19848) 1.000000000000000e+000 > (19848) 13 > (19848) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 28 29 0 0 0 0 0 0 0 0999 V2000 7.3583 -6.7542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -7.1792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.3667 -5.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -5.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -7.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -7.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 -7.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1833 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -8.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -5.6508 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9273 -4.9391 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9367 -6.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4339 -5.2209 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8423 -5.9377 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8504 -4.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 3 2 0 0 0 0 12 9 1 0 0 0 0 13 1 2 0 0 0 0 14 2 2 0 0 0 0 15 2 2 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 22 1 0 0 0 0 20 7 1 0 0 0 0 21 11 1 0 0 0 0 22 12 2 0 0 0 0 21 20 2 0 0 0 0 8 19 2 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 8 23 1 0 0 0 0 4 12 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 7 26 1 0 0 0 0 M CHG 4 23 1 24 -1 26 1 27 -1 M END > (19849) 19849 > (19849) Javad Safaei-Ghomi > (19849) 266-267 > (19849) 19849 > (19849) 1.000000000000000e-001 > (19849) 14 > (19849) Molecules 2003, 8, 318-321 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 6.8051 -4.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5246 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1156 -4.3349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3917 -4.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -4.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8333 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8303 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5514 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2746 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2722 -3.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5506 -4.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 -2.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.9924 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7183 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 -4.2875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7761 -4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -3.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5497 -4.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -5.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -4.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -5.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 3 6 1 0 0 0 0 12 14 1 0 0 0 0 16 1 1 0 0 0 0 12 15 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 8 9 2 0 0 0 0 3 4 1 1 0 0 0 9 10 1 0 0 0 0 4 5 1 1 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 16 5 1 1 0 0 0 9 12 1 0 0 0 0 16 20 1 0 0 0 0 16 19 1 0 0 0 0 19 18 1 0 0 0 0 18 21 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 18 17 1 0 0 0 0 23 22 1 0 0 0 0 22 17 2 0 0 0 0 24 23 2 0 0 0 0 17 20 1 0 0 0 0 M END > (19850) 19850 > (19850) Shu-Kun Lin > (19850) 156 > (19850) 19850 > (19850) 5.000000000000000e-003 > (19850) Lin13/1 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 5.9208 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -6.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -6.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -7.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -6.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9000 -6.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 6 4 1 0 0 0 0 M END > (19851) 19851 > (19851) Abdelkrim Ramdani > (19851) 82 > (19851) 19851 > (19851) 1.000000000000000e+000 > (19851) S1 > (19851) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 5.6893 -2.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -2.5439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 -3.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -3.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -3.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -4.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -4.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 -3.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 -3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 -4.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9198 -4.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3293 -3.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 -3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -3.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -2.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3274 -2.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1543 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 0 0 0 0 9 1 2 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 3 10 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 2 4 2 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 5 16 1 0 0 0 0 14 17 1 0 0 0 0 7 8 2 0 0 0 0 13 18 1 0 0 0 0 M END > (19852) 19852 > (19852) Shu-Kun Lin > (19852) 19852 > (19852) 5.000000000000000e-003 > (19852) red $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 5.5917 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -6.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -6.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -7.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -6.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 6 4 1 0 0 0 0 M END > (19853) 19853 > (19853) Abdelkrim Ramdani > (19853) 86-88 > (19853) 19853 > (19853) 5.000000000000000e-001 > (19853) S3 > (19853) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 4.6500 -3.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0583 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -3.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 -3.1111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8812 -2.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -3.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5245 -3.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3467 -3.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 -3.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3384 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 -2.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -3.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.4042 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7917 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1625 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 11 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 8 7 1 0 0 0 0 13 12 1 0 0 0 0 12 7 2 0 0 0 0 14 13 2 0 0 0 0 7 10 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 5 6 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 1 2 1 0 0 0 0 19 22 1 0 0 0 0 1 10 1 0 0 0 0 22 23 1 0 0 0 0 1 9 1 0 0 0 0 22 24 1 0 0 0 0 9 8 1 0 0 0 0 22 25 1 0 0 0 0 M END > (19854) 19854 > (19854) Shu-Kun Lin > (19854) 130-132 > (19854) 19854 > (19854) 1.028000000000000e-001 > (19854) Lin12/1 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.1417 -1.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6167 1.1917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8083 -0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -2.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.0708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0667 2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 5 2 0 0 0 0 9 13 1 0 0 0 0 10 1 1 0 0 0 0 11 3 2 0 0 0 0 12 4 2 0 0 0 0 13 10 1 0 0 0 0 14 6 1 0 0 0 0 15 5 1 0 0 0 0 16 13 1 0 0 0 0 17 20 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 16 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 M END > (19855) 19855 > (19855) Abdelkrim Ramdani > (19855) 82-84 > (19855) 19855 > (19855) 1.000000000000000e-002 > (19855) S5 > (19855) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 3.6417 -3.3417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6375 -1.9958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9833 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3167 -2.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -3.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 2 1 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 12 2 0 0 0 0 15 13 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 11 1 0 0 0 0 19 10 1 0 0 0 0 20 16 1 0 0 0 0 21 17 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 4 9 1 0 0 0 0 3 8 1 0 0 0 0 M END > (19856) 19856 > (19856) Abdelkrim Ramdani > (19856) 130 > (19856) 19856 > (19856) 1.000000000000000e-002 > (19856) S6 > (19856) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 6.6792 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6833 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 M END > (19857) 19857 > (19857) Abdelkrim Ramdani > (19857) 86-88 > (19857) 19857 > (19857) 1.000000000000000e-002 > (19857) S7 > (19857) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 6.6792 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6833 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 11 8 1 0 0 0 0 5 3 1 0 0 0 0 M END > (19858) 19858 > (19858) Abdelkrim Ramdani > (19858) 92-94 > (19858) 19858 > (19858) 4.000000000000000e-002 > (19858) S8 > (19858) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 6.0125 -3.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3417 -3.7000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6750 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -2.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3500 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8000 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1375 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 12 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 4 1 0 0 0 0 10 8 2 0 0 0 0 11 13 1 0 0 0 0 12 11 1 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 10 1 0 0 0 0 17 9 1 0 0 0 0 18 19 1 0 0 0 0 19 11 1 0 0 0 0 20 21 1 0 0 0 0 21 18 1 0 0 0 0 7 9 2 0 0 0 0 10 3 1 0 0 0 0 M END > (19859) 19859 > (19859) Abdelkrim Ramdani > (19859) 19859 > (19859) 1.000000000000000e-002 > (19859) S9 > (19859) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 3.7500 0.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 1.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 3 5 2 0 0 0 0 11 12 2 0 0 0 0 M END > (19860) 19860 > (19860) Abdelkrim Ramdani > (19860) 127-128 > (19860) 19860 > (19860) 5.000000000000000e-001 > (19860) S10 > (19860) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 4.7000 -2.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3833 -2.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -3.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 6 2 0 0 0 0 12 7 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 5 4 1 0 0 0 0 12 14 1 0 0 0 0 M END > (19861) 19861 > (19861) Abdelkrim Ramdani > (19861) 44-46 > (19861) 19861 > (19861) 3.000000000000000e-002 > (19861) S11 > (19861) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 1.8542 -1.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5667 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -2.2750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7042 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -1.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.9875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0000 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -3.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 -4.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 -4.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 -4.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -1.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -2.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -3.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -3.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 1 0 0 0 18 1 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 1 7 1 6 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 8 2 0 0 0 0 5 17 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 1 2 1 0 0 0 0 19 20 1 0 0 0 0 6 10 1 0 0 0 0 20 21 2 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 4 5 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 M END > (19862) 19862 > (19862) Guigen Li > (19862) 19862 > (19862) 1.000000000000000e-001 > (19862) 20 > (19862) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 9 9 0 0 0 0 0 0 0 0999 V2000 6.2000 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5292 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 4 3 2 0 0 0 0 M END > (19863) 19863 > (19863) Abdelkrim Ramdani > (19863) 40-42 > (19863) 19863 > (19863) 1.000000000000000e-002 > (19863) S13 > (19863) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 4.9083 -2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -2.5625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5917 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 -2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7417 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -3.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 8 2 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 12 1 0 0 0 0 17 16 2 0 0 0 0 4 5 2 0 0 0 0 13 17 1 0 0 0 0 M END > (19864) 19864 > (19864) Abdelkrim Ramdani > (19864) 19864 > (19864) 1.000000000000000e-002 > (19864) S14 > (19864) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 5.0542 -3.8917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5292 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7250 -3.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.3917 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -3.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 11 1 0 0 0 0 8 5 2 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 4 2 0 0 0 0 13 3 2 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 16 6 1 0 0 0 0 17 5 1 0 0 0 0 18 12 1 0 0 0 0 19 13 1 0 0 0 0 20 15 2 0 0 0 0 21 15 1 0 0 0 0 22 21 2 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 13 8 1 0 0 0 0 12 9 1 0 0 0 0 23 24 2 0 0 0 0 M END > (19865) 19865 > (19865) Abdelkrim Ramdani > (19865) 71 > (19865) 19865 > (19865) 1.000000000000000e-002 > (19865) S15 > (19865) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 4.6208 -3.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2500 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -3.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 8 2 0 0 0 0 11 4 1 0 0 0 0 12 7 1 0 0 0 0 13 10 1 0 0 0 0 5 7 2 0 0 0 0 9 10 1 0 0 0 0 M END > (19866) 19866 > (19866) Abdelkrim Ramdani > (19866) 154-156 > (19866) 19866 > (19866) 1.000000000000000e-001 > (19866) S16 > (19866) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 8 8 0 0 0 0 0 0 0 0999 V2000 6.2000 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 3 5 2 0 0 0 0 M END > (19867) 19867 > (19867) Abdelkrim Ramdani > (19867) 78-80 > (19867) 19867 > (19867) 5.000000000000000e-002 > (19867) S17 > (19867) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 5.1500 -6.3792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8292 -6.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -6.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -5.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -6.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -5.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -7.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 -6.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 7 2 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 13 10 1 0 0 0 0 14 7 1 0 0 0 0 15 11 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 4 5 1 0 0 0 0 11 9 1 0 0 0 0 M END > (19868) 19868 > (19868) Abdelkrim Ramdani > (19868) 120-122 > (19868) 19868 > (19868) 1.000000000000000e-002 > (19868) S18 > (19868) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 4.4708 -6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -6.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8917 -6.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -6.6917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -5.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -6.3167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2083 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -7.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0375 -6.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 9 2 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 4 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 13 1 0 0 0 0 18 17 1 0 0 0 0 10 8 1 0 0 0 0 4 7 1 0 0 0 0 M END > (19869) 19869 > (19869) Abdelkrim Ramdani > (19869) 71-72 > (19869) 19869 > (19869) 1.000000000000000e-002 > (19869) S19 > (19869) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 6.8667 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -1.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8708 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -2.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -1.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 10 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 14 1 0 0 0 0 18 17 2 0 0 0 0 5 3 1 0 0 0 0 16 18 1 0 0 0 0 M END > (19870) 19870 > (19870) Abdelkrim Ramdani > (19870) 36-38 > (19870) 19870 > (19870) 1.000000000000000e-001 > (19870) S20 > (19870) Molecules 2003, 8, 780-787 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 6.0333 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6500 -2.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5083 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5583 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0333 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8208 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.8792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -2.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 M END > (19871) 19871 > (19871) B. Foehlisch > (19871) 19871 > (19871) 1.120000000000000e+000 > (19871) Foe-Re-2a > (19871) Föhlisch, B.; Reiner, S. Molecules 2004, 9, 1-10 > (19871) sample List 1 $$$$ -ISIS- 11220416162D 15 17 0 0 0 0 0 0 0 0999 V2000 11.1917 -2.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.1917 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8083 -3.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5750 -3.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7167 -2.7083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.6667 -2.7083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3208 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0625 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9792 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4042 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1917 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4875 -3.3958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9042 -3.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.9542 -2.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -2.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 2 2 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 3 2 1 0 0 0 0 M END > (19872) 19872 > (19872) B. Foehlisch > (19872) 19872 > (19872) 4.300000000000000e-002 > (19872) Foe-Re-2c > (19872) Föhlisch, B.; Reiner, S. Molecules 2004, 9, 1-10 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 6.0333 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -2.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4125 -2.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5542 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0333 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -2.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8208 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -3.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.8792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -2.4208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -2.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 6 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 M END > (19873) 19873 > (19873) B. Foehlisch > (19873) 19873 > (19873) 1.120000000000000e+000 > (19873) Foe-Re-2d > (19873) Föhlisch, B.; Reiner, S. Molecules 2004, 9, 1-10 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.3917 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -0.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0083 -0.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8667 -0.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 -0.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3917 -0.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -0.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -0.9250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -0.9167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 1 2 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 M END > (19874) 19874 > (19874) B. Foehlisch > (19874) 19874 > (19874) 7.600000000000000e-001 > (19874) Foe-Re-2e > (19874) Föhlisch, B.; Reiner, S. Molecules 2004, 9, 1-10 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 5.9250 -2.7958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5417 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1583 -2.7958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5417 -2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7542 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -3.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 4 1 0 0 0 0 13 4 1 0 0 0 0 14 18 1 0 0 0 0 15 14 2 0 0 0 0 16 3 1 0 0 0 0 17 7 1 0 0 0 0 18 16 1 0 0 0 0 6 8 1 0 0 0 0 4 6 1 0 0 0 0 M END > (19875) 19875 > (19875) B. Foehlisch > (19875) 19875 > (19875) 3.100000000000000e-001 > (19875) Foe-Re-2f > (19875) Föhlisch, B.; Reiner, S. Molecules 2004, 9, 1-10 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 5.9250 -2.7958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0167 -2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5417 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -2.7958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5417 -2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7542 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -3.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -3.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 -2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -3.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -2.6125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 -1.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 3 2 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 16 1 0 0 0 0 16 9 1 0 0 0 0 17 15 2 0 0 0 0 18 7 1 0 0 0 0 19 15 1 0 0 0 0 6 5 1 0 0 0 0 6 8 1 0 0 0 0 M END > (19876) 19876 > (19876) B. Foehlisch > (19876) 19876 > (19876) 9.199999999999999e-001 > (19876) Foe-Re-2g > (19876) Föhlisch, B.; Reiner, S. Molecules 2004, 9, 1-10 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 6.0292 -7.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -6.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2833 -6.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4458 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -7.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -7.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -6.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -7.2875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 4 5 2 0 0 0 0 M END > (19877) 19877 > (19877) B. Foehlisch > (19877) 90-91 > (19877) 19877 > (19877) 1.200000000000000e-001 > (19877) Foe-Ko-9d > (19877) Föhlisch, B.; Korfant, H. et al.; Eur. J. Org. Chem, 2000, 1335-1344 $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 6.0333 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -3.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4333 -3.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3667 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7833 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -4.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -3.6333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -2.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -2.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -3.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 1 2 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 4 1 0 0 0 0 15 14 1 0 0 0 0 16 13 1 0 0 0 0 18 17 1 0 0 0 0 4 5 2 0 0 0 0 16 15 1 0 0 0 0 M END > (19878) 19878 > (19878) B. Foehlisch > (19878) 19878 > (19878) 1.000000000000000e-001 > (19878) Foe-Ko-9f > (19878) Föhlisch, B.; Korfant, H. et al.; Eur. J. Org. Chem, 2000, 1335-1344 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.9903 2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 2.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2714 1.2218 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1928 2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 0.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 2.0491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8402 1.2573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5627 1.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2583 0.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 0.6417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 0.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 3.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 4 2 0 0 0 0 2 8 1 1 0 0 0 6 8 1 1 0 0 0 7 9 1 0 0 0 0 3 5 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 3 12 1 0 0 0 0 1 2 1 0 0 0 0 5 13 2 0 0 0 0 5 7 1 0 0 0 0 4 14 1 0 0 0 0 M END > (19879) 19879 > (19879) B. Foehlisch > (19879) 90-90.5 > (19879) 19879 > (19879) 2.850000000000000e+000 > (19879) Se-Foe-3f > (19879) Sendelbach S., Schwetzler-Raschlke R., et al.; Eur. J. Org. Chem, 1999, 64, 3398-3408 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 6.0533 -6.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 -5.5916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9498 -5.5862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0042 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 -6.3770 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3205 -6.3826 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6387 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4419 -4.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -7.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -7.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -7.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 2 1 0 0 0 0 8 3 1 0 0 0 0 6 11 1 0 0 0 0 2 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 M END > (19880) 19880 > (19880) B. Foehlisch > (19880) 19880 > (19880) 7.740000000000000e+000 > (19880) Se-Foe-9 > (19880) Föhlisch, B.; Korfant, H. et al.; Eur. J. Org. Chem, 2000, 1335-1344 $$$$ -ISIS- 11220416162D 16 18 0 0 0 0 0 0 0 0999 V2000 3.9000 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 0.6042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1994 1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5264 1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 0.3073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2202 -0.5407 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3906 1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 0.3532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7681 -0.5052 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9915 0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -0.2667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -1.1333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -1.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 -0.3042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 5 11 1 1 0 0 0 9 11 1 1 0 0 0 5 6 1 0 0 0 0 10 12 1 0 0 0 0 3 2 1 0 0 0 0 10 13 1 0 0 0 0 4 7 2 0 0 0 0 6 14 1 0 0 0 0 1 3 1 0 0 0 0 6 15 1 0 0 0 0 6 8 1 0 0 0 0 8 16 2 0 0 0 0 5 2 1 0 0 0 0 M END > (19881) 19881 > (19881) B. Foehlisch > (19881) 19881 > (19881) 6.300000000000000e-001 > (19881) Se-Foe-15d > (19881) Föhlisch, B.; Korfant, H. et al.; Eur. J. Org. Chem, 2000, 1335-1344 $$$$ -ISIS- 11220416162D 24 26 0 0 0 0 0 0 0 0999 V2000 8.3211 -6.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -7.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 -8.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1386 -8.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 -7.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 -6.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 -6.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -6.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -7.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -8.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -8.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -7.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -5.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3167 -5.6667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7311 -4.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -4.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -6.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -6.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -7.5458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -7.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 14 19 1 1 0 0 0 9 10 2 0 0 0 0 13 20 1 6 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 19 22 2 0 0 0 0 21 7 1 0 0 0 0 22 1 1 0 0 0 0 5 6 2 0 0 0 0 2 23 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 M END > (19882) 19882 > (19882) B. Koenig > (19882) 19882 > (19882) 2.600000000000000e-001 > (19882) 1 > (19882) Molecules 2003, 8, 453-458 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 8.3211 -7.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -8.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 -8.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1386 -8.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 -8.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1444 -7.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 -7.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -7.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -8.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -8.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -8.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 -8.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -6.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3167 -6.1333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7311 -5.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -5.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -6.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -6.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -6.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 -8.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -8.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -8.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -8.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -9.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -9.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 14 19 1 1 0 0 0 9 10 2 0 0 0 0 13 20 1 6 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 19 22 2 0 0 0 0 21 7 1 0 0 0 0 22 1 1 0 0 0 0 5 6 2 0 0 0 0 2 23 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 12 7 1 0 0 0 0 24 25 1 0 0 0 0 13 14 1 0 0 0 0 23 26 1 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 25 27 2 0 0 0 0 1 2 2 0 0 0 0 26 28 2 0 0 0 0 M END > (19883) 19883 > (19883) B. Koenig > (19883) 223-225 > (19883) 19883 > (19883) 8.999999999999999e-003 > (19883) 2 > (19883) Molecules 2003, 8, 453-458 $$$$ -ISIS- 11220416162D 29 32 0 0 0 0 0 0 0 0999 V2000 7.4294 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0127 -3.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4194 -4.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2428 -4.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6577 -3.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2486 -2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -4.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -4.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 -3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -1.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4375 -1.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8477 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -2.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -2.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -3.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -3.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -5.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -5.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 14 19 1 1 0 0 0 9 10 2 0 0 0 0 13 20 1 6 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 19 22 2 0 0 0 0 21 7 1 0 0 0 0 22 1 1 0 0 0 0 5 6 2 0 0 0 0 2 23 1 0 0 0 0 11 12 2 0 0 0 0 12 24 1 0 0 0 0 12 7 1 0 0 0 0 24 25 1 0 0 0 0 13 14 1 0 0 0 0 23 26 1 0 0 0 0 6 1 1 0 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 25 28 2 0 0 0 0 3 4 2 0 0 0 0 26 29 2 0 0 0 0 M END > (19884) 19884 > (19884) B. Koenig > (19884) 253-255 > (19884) 19884 > (19884) 8.500000000000001e-002 > (19884) 3 > (19884) Molecules 2003, 8, 453-458 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 5.4867 -5.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -6.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -7.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -7.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5219 -6.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 -5.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -5.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -6.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -5.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -5.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -4.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 -3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -4.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -6.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 M END > (19885) 19885 > (19885) Hossein Loghmani-Khouzani > (19885) 240-241 > (19885) 19885 > (19885) 1.000000000000000e-001 > (19885) 1 > (19885) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 7.8450 -7.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2787 -7.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 -8.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3147 -8.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -8.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6422 -7.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -6.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5362 -7.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -6.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -5.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -5.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -7.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2250 -6.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -9.0708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6750 -8.2875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 -9.3917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 6 22 1 0 0 0 0 10 11 2 0 0 0 0 3 23 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 11 12 1 0 0 0 0 4 25 1 0 0 0 0 M END > (19886) 19886 > (19886) Hossein Loghmani-Khouzani > (19886) >345 > (19886) 19886 > (19886) 1.000000000000000e-001 > (19886) 2 > (19886) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 2.6530 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -1.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -0.3194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 -0.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -2.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 -1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 2 17 1 0 0 0 0 11 12 2 0 0 0 0 12 5 1 0 0 0 0 5 6 1 0 0 0 0 4 13 1 0 0 0 0 13 10 2 0 0 0 0 7 1 2 0 0 0 0 16 3 1 0 0 0 0 3 14 2 0 0 0 0 6 7 1 0 0 0 0 2 15 2 0 0 0 0 16 17 2 0 0 0 0 3 1 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 20 21 2 0 0 0 0 4 5 2 0 0 0 0 18 22 2 0 0 0 0 M END > (19887) 19887 > (19887) Hossein Loghmani-Khouzani > (19887) >370 > (19887) 19887 > (19887) 1.000000000000000e-001 > (19887) 3 > (19887) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 5.6783 -1.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -2.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -3.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -3.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 -2.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -1.0402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8819 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -1.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -0.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -2.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 -3.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 -3.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 -1.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 -1.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 8 2 1 0 0 0 0 16 17 1 0 0 0 0 1 9 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 9 7 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 2 3 1 0 0 0 0 9 20 2 0 0 0 0 5 6 2 0 0 0 0 8 21 2 0 0 0 0 10 11 2 0 0 0 0 3 22 1 0 0 0 0 6 1 1 0 0 0 0 22 23 1 0 0 0 0 11 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 24 25 1 0 0 0 0 M END > (19888) 19888 > (19888) Hossein Loghmani-Khouzani > (19888) 362-363 > (19888) 19888 > (19888) 1.000000000000000e-001 > (19888) 4 > (19888) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 8.9283 -7.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3621 -7.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 -8.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4022 -8.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9719 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7297 -7.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7197 -6.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5336 -6.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -6.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -6.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 -5.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -5.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -5.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -5.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -7.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 -3.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 -4.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -5.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 16 22 1 0 0 0 0 10 11 2 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 7 8 1 0 0 0 0 25 28 1 0 0 0 0 M END > (19889) 19889 > (19889) Hossein Loghmani-Khouzani > (19889) 241-242 > (19889) 19889 > (19889) 1.000000000000000e-001 > (19889) 5 > (19889) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 27 31 0 0 0 0 0 0 0 0999 V2000 7.8533 -7.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -8.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -8.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -8.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -7.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 -6.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -7.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -6.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -7.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -3.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 16 22 1 0 0 0 0 10 11 2 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 M END > (19890) 19890 > (19890) Hossein Loghmani-Khouzani > (19890) 270-271 > (19890) 19890 > (19890) 1.000000000000000e-001 > (19890) 6 > (19890) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 7.8533 -7.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -8.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -8.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -8.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -7.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 -6.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -7.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -6.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -7.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 17 22 1 0 0 0 0 M END > (19891) 19891 > (19891) Hossein Loghmani-Khouzani > (19891) 266-267 > (19891) 19891 > (19891) 1.000000000000000e-001 > (19891) 7 > (19891) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 7.8533 -7.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -8.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -8.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -8.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -7.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 -6.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -7.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -6.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -7.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -6.7083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 -9.4000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -9.0792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6917 -8.2958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 17 22 1 0 0 0 0 10 11 2 0 0 0 0 6 23 1 0 0 0 0 5 6 2 0 0 0 0 4 24 1 0 0 0 0 11 12 1 0 0 0 0 3 25 1 0 0 0 0 6 1 1 0 0 0 0 5 26 1 0 0 0 0 M END > (19892) 19892 > (19892) Hossein Loghmani-Khouzani > (19892) >350 > (19892) 19892 > (19892) 1.000000000000000e-001 > (19892) 8 > (19892) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 7.8533 -7.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -8.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -8.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -8.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -7.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 -6.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -7.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -5.2875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4932 -6.1190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2122 -6.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -7.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -4.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 10 22 1 0 0 0 0 M END > (19893) 19893 > (19893) Hossein Loghmani-Khouzani > (19893) 202-203 > (19893) 19893 > (19893) 1.000000000000000e-001 > (19893) 9 > (19893) Molecules 2002, 7, 135-139 $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 7.8533 -7.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -7.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -8.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 -8.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 -8.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -7.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 -6.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 -7.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4586 -6.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 -6.5360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 -6.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -5.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -5.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -6.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -6.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -4.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -5.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -7.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -6.7083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0386 -6.9188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.0193 -5.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 7 8 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 8 2 1 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 1 9 1 0 0 0 0 10 19 1 0 0 0 0 19 16 2 0 0 0 0 13 7 2 0 0 0 0 9 7 1 0 0 0 0 9 20 2 0 0 0 0 4 5 1 0 0 0 0 8 21 2 0 0 0 0 2 3 1 0 0 0 0 6 22 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 2 22 1 23 -1 M END > (19894) 19894 > (19894) Hossein Loghmani-Khouzani > (19894) 360 > (19894) 19894 > (19894) 1.000000000000000e-001 > (19894) 10 > (19894) Molecules 2002, 7, 135-139 > (19894) 1 or 4-NO2. The exact location of the NO2 group is not clear. $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 4.0776 -3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 -2.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 -2.2534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -4.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 -4.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -4.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -3.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9827 -3.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -4.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -3.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -4.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -2.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -5.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 9 5 1 0 0 0 0 4 5 2 0 0 0 0 2 13 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 13 15 1 0 0 0 0 7 8 1 0 0 0 0 14 16 1 0 0 0 0 1 2 1 0 0 0 0 15 17 1 0 0 0 0 8 9 2 0 0 0 0 14 18 2 0 0 0 0 3 4 1 0 0 0 0 15 19 2 0 0 0 0 9 10 1 0 0 0 0 17 20 1 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 M END > (19895) 19895 > (19895) Klaus Peseke > (19895) 174-177 > (19895) 19895 > (19895) 2.500000000000000e-001 > (19895) Pe 1 > (19895) Heterocycles, 1995, 41, 6, 1235-1250 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 6.3985 -5.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8110 -4.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -4.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -6.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -6.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -6.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -5.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -5.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -5.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -5.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -6.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2833 -4.3083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 -6.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -7.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -8.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 5 1 0 0 0 0 2 12 2 0 0 0 0 4 5 2 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 12 14 1 0 0 0 0 2 3 1 0 0 0 0 13 15 1 0 0 0 0 7 8 1 0 0 0 0 14 16 1 0 0 0 0 1 2 1 0 0 0 0 13 17 2 0 0 0 0 8 9 2 0 0 0 0 14 18 2 0 0 0 0 3 4 1 0 0 0 0 16 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 5 1 1 0 0 0 0 10 21 1 0 0 0 0 M END > (19896) 19896 > (19896) Klaus Peseke > (19896) 125-130 > (19896) 19896 > (19896) 2.500000000000000e-001 > (19896) Pe 2 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 5.2375 -5.3166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9068 -4.8342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -4.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -4.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -4.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -6.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -6.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -6.5458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -3.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -5.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 8 10 2 0 0 0 0 5 1 1 0 0 0 0 6 11 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 2 3 2 0 0 0 0 15 16 1 0 0 0 0 M END > (19897) 19897 > (19897) Klaus Peseke > (19897) 147-150 > (19897) 19897 > (19897) 2.500000000000000e-001 > (19897) Pe 3 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 6.6000 -6.9291 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2735 -6.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 -6.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -4.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -8.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -8.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -4.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -5.0583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -5.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -6.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 8 10 2 0 0 0 0 5 1 1 0 0 0 0 6 11 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 2 3 2 0 0 0 0 15 16 1 0 0 0 0 M END > (19898) 19898 > (19898) Klaus Peseke > (19898) 154-156 > (19898) 19898 > (19898) 2.500000000000000e-001 > (19898) Pe 4 > (19898) Pharmazie, 1975, 30, 258-259 $$$$ -ISIS- 11220416162D 32 35 0 0 0 0 0 0 0 0999 V2000 -1.8167 -1.1542 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -2.6125 -1.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8042 -0.3250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -1.7334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -1.1542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -0.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9250 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -1.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -0.3652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7520 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -0.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 -1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9799 -1.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -0.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3000 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 13 16 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 13 12 1 0 0 0 0 18 17 1 0 0 0 0 17 12 2 0 0 0 0 19 18 2 0 0 0 0 12 15 1 0 0 0 0 6 11 1 0 0 0 0 9 21 1 0 0 0 0 7 8 1 0 0 0 0 21 22 2 0 0 0 0 8 9 1 0 0 0 0 22 23 1 0 0 0 0 9 10 1 0 0 0 0 23 24 2 0 0 0 0 10 11 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 6 7 1 0 0 0 0 24 27 1 0 0 0 0 6 15 1 0 0 0 0 27 28 1 0 0 0 0 6 14 1 0 0 0 0 27 29 1 0 0 0 0 14 13 1 0 0 0 0 27 30 1 0 0 0 0 20 1 1 0 0 0 0 2 3 1 0 0 0 0 1 31 2 0 0 0 0 1 2 1 0 0 0 0 1 32 2 0 0 0 0 M END > (19899) 19899 > (19899) Shu-Kun Lin > (19899) 122-124 > (19899) 19899 > (19899) 5.600000000000001e-001 > (19899) Lin15/1/7 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 4.0461 -6.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 -6.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -7.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -7.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -6.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -6.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -6.8167 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1000 -5.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -7.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -6.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -5.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -6.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -7.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 M END > (19900) 19900 > (19900) Klaus Peseke > (19900) 105-107 > (19900) 19900 > (19900) 2.500000000000000e-001 > (19900) Pe 6 > (19900) Chemische Berichte, 1966,99,2885-2899 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 4.0461 -6.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6252 -6.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -7.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -7.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -6.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -6.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -6.7458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 6.1000 -5.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -7.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -6.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 -6.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 -5.3250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 -6.7417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -7.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -6.7375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 M END > (19901) 19901 > (19901) Klaus Peseke > (19901) 100-105 > (19901) 19901 > (19901) 2.500000000000000e-001 > (19901) Pe 7 $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 2.5569 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -5.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 -6.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -5.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -4.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -4.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -4.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -4.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5458 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 -4.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -3.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6708 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -6.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 9 13 2 0 0 0 0 1 2 2 0 0 0 0 10 14 1 0 0 0 0 5 7 1 0 0 0 0 11 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 12 17 1 0 0 0 0 14 18 3 0 0 0 0 M END > (19902) 19902 > (19902) Klaus Peseke > (19902) 80-82 > (19902) 19902 > (19902) 2.500000000000000e-001 > (19902) Pe 8 $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.3167 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -4.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -5.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -4.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -5.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -5.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -4.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -5.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -3.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -6.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -2.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 -1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -2.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -5.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 -6.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 -5.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8004 -5.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -4.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 4 10 2 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 3 1 0 0 0 0 9 21 2 0 0 0 0 5 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 11 12 3 0 0 0 0 23 24 1 0 0 0 0 1 2 1 0 0 0 0 24 25 2 0 0 0 0 25 9 1 0 0 0 0 M END > (19903) 19903 > (19903) Klaus Peseke > (19903) 81-83 > (19903) 19903 > (19903) 2.500000000000000e-001 > (19903) Pe 9 $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 4.5417 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -7.4833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -7.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -8.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -9.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.2458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4022 -4.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 -3.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 -3.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -3.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -4.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 -8.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8365 -8.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5515 -8.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5463 -7.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8299 -7.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -7.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1132 -7.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -7.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -8.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -8.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -8.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 2 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 8 9 3 0 0 0 0 6 18 2 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 3 10 1 0 0 0 0 19 20 2 0 0 0 0 2 3 2 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 22 6 1 0 0 0 0 5 6 1 0 0 0 0 1 23 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 2 0 0 0 0 1 7 2 0 0 0 0 13 14 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > (19904) 19904 > (19904) Klaus Peseke > (19904) 122-124 > (19904) 19904 > (19904) 2.500000000000000e-001 > (19904) Pe 10 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 4.5667 -2.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9750 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 -2.3027 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7979 -1.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -1.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -3.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7986 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -3.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 -3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2634 -3.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6733 -2.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2550 -1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 -1.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4958 -2.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.3208 -2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7083 -1.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 -2.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -3.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 -4.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 15 1 0 0 0 0 8 7 1 0 0 0 0 13 12 1 0 0 0 0 12 7 2 0 0 0 0 14 13 2 0 0 0 0 7 10 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 5 6 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 1 2 1 0 0 0 0 19 22 1 0 0 0 0 1 10 1 0 0 0 0 22 23 1 0 0 0 0 1 9 1 0 0 0 0 22 24 1 0 0 0 0 9 8 1 0 0 0 0 22 25 1 0 0 0 0 15 26 2 0 0 0 0 8 11 2 0 0 0 0 15 27 1 0 0 0 0 11 14 1 0 0 0 0 27 28 1 0 0 0 0 M END > (19905) 19905 > (19905) Shu-Kun Lin > (19905) 118-116 > (19905) 19905 > (19905) 9.726000000000000e-001 > (19905) Lin15/1/6 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 8.4209 -5.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2038 -4.9410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1005 -5.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8519 -6.1180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -6.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -4.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -7.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 10 4 2 0 0 0 0 5 1 1 0 0 0 0 9 11 2 0 0 0 0 1 2 1 0 0 0 0 10 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > (19906) 19906 > (19906) Klaus Peseke > (19906) 105-107 > (19906) 19906 > (19906) 2.500000000000000e-001 > (19906) Pe 12 $$$$ -ISIS- 11220416162D 13 12 0 0 0 0 0 0 0 0999 V2000 0.4625 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -4.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -5.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -3.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -4.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1458 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 7 2 0 0 0 0 3 4 1 0 0 0 0 5 8 1 0 0 0 0 8 9 3 0 0 0 0 4 5 1 0 0 0 0 6 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (19907) 19907 > (19907) Klaus Peseke > (19907) 53-55 > (19907) 19907 > (19907) 2.500000000000000e-001 > (19907) Pe 13 > (19907) Chemische Berichte, 1962, 95, 2861-2870 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 4.3375 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -6.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -4.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -7.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -4.9083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -6.4292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8423 -3.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8427 -2.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1313 -2.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4212 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0337 -7.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7454 -7.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4599 -7.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4582 -6.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 -6.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 9 13 1 0 0 0 0 4 7 1 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 7 8 3 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 5 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 5 10 1 0 0 0 0 12 20 2 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 3 6 2 0 0 0 0 22 23 1 0 0 0 0 11 12 1 0 0 0 0 23 24 2 0 0 0 0 24 12 1 0 0 0 0 M END > (19908) 19908 > (19908) Klaus Peseke > (19908) 103-105 > (19908) 19908 > (19908) 2.500000000000000e-001 > (19908) Pe 14 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 4.0292 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -9.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -6.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 -7.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 -7.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -4.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 -3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6847 -3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -8.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0246 -9.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7432 -8.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7415 -7.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0251 -7.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -7.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 3 7 1 0 0 0 0 13 14 2 0 0 0 0 2 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 9 17 2 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 3 0 0 0 0 18 19 2 0 0 0 0 6 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 2 0 0 0 0 20 21 2 0 0 0 0 21 9 1 0 0 0 0 10 11 1 0 0 0 0 1 22 3 0 0 0 0 M END > (19909) 19909 > (19909) Klaus Peseke > (19909) 81-82 > (19909) 19909 > (19909) 2.500000000000000e-001 > (19909) Pe 15 $$$$ -ISIS- 11220416162D 25 25 0 0 0 0 0 0 0 0999 V2000 6.6978 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 -6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -6.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -7.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -6.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 -6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -6.8612 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -7.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -5.3208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -4.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -5.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -8.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -8.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 3 4 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 8 9 1 0 0 0 0 5 17 1 0 0 0 0 2 3 2 0 0 0 0 17 18 1 0 0 0 0 10 3 1 0 0 0 0 9 19 1 0 0 0 0 2 7 1 0 0 0 0 19 20 1 0 0 0 0 11 7 1 0 0 0 0 8 21 1 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 6 1 2 0 0 0 0 22 23 1 0 0 0 0 1 2 1 0 0 0 0 10 24 3 0 0 0 0 11 13 1 0 0 0 0 4 25 3 0 0 0 0 M END > (19910) 19910 > (19910) Klaus Peseke > (19910) 100-102 > (19910) 19910 > (19910) 2.500000000000000e-001 > (19910) Pe 16 > (19910) Zeitschrift für Chemie, 1987, 27, 39-40 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 3.6167 -7.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -6.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -9.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -6.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -7.7708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6208 -7.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 -4.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4260 -3.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6171 -8.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 -9.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0515 -8.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -7.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 -7.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 6 7 3 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 4 8 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 4 9 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 2 5 2 0 0 0 0 11 19 2 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 3 6 1 0 0 0 0 22 23 2 0 0 0 0 23 11 1 0 0 0 0 M END > (19911) 19911 > (19911) Klaus Peseke > (19911) 102-105 > (19911) 19911 > (19911) 2.500000000000000e-001 > (19911) Pe 17 $$$$ -ISIS- 11220416162D 21 21 0 0 0 0 0 0 0 0999 V2000 6.6978 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 -6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -6.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -7.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -6.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4093 -6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -6.8612 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -7.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9829 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -5.3208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -7.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -7.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -5.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -8.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -8.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 1 2 1 0 0 0 0 11 13 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 3 4 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 5 16 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 2 3 2 0 0 0 0 8 18 1 0 0 0 0 10 3 1 0 0 0 0 18 19 1 0 0 0 0 2 7 1 0 0 0 0 10 20 3 0 0 0 0 11 7 1 0 0 0 0 4 21 3 0 0 0 0 M END > (19912) 19912 > (19912) Klaus Peseke > (19912) 155-156 > (19912) 19912 > (19912) 2.500000000000000e-001 > (19912) Pe 18 > (19912) Zeitschrift für Chemie, 1987, 27, 39-40 $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.6000 -4.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -5.8625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -5.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -3.2083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -3.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -4.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 -4.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -3.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 -3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -2.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 2 5 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 8 11 2 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 2 0 0 0 0 6 7 3 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 2 0 0 0 0 5 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 M END > (19913) 19913 > (19913) Klaus Peseke > (19913) 176-178 > (19913) 19913 > (19913) 2.500000000000000e-001 > (19913) Pe 19 $$$$ -ISIS- 11220416162D 8 7 0 0 0 0 0 0 0 0999 V2000 0.5542 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -4.4625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -4.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -5.6958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -2.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -6.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 3 0 0 0 0 3 4 2 0 0 0 0 5 8 1 0 0 0 0 M END > (19914) 19914 > (19914) Klaus Peseke > (19914) 52-55 > (19914) 19914 > (19914) 2.500000000000000e-001 > (19914) Pe 20 > (19914) J. Org. Chem., 1967, 32, 1566-1572 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 3.5444 -7.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -8.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -9.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -8.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -7.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -7.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -7.4208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0958 -6.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -8.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -7.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1517 -7.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 -6.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 -6.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -7.1292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -4.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -5.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -4.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14 15 2 0 0 0 0 5 6 2 0 0 0 0 12 13 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 15 22 1 0 0 0 0 8 11 1 0 0 0 0 18 23 2 0 0 0 0 M END > (19915) 19915 > (19915) Klaus Peseke > (19915) 151-153 > (19915) 19915 > (19915) 2.500000000000000e-001 > (19915) Pe 21 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 8.0625 -6.2625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.7443 -5.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -5.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 -7.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3266 -8.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -8.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7870 -8.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7841 -7.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0563 -6.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -9.4265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3307 -9.8472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.7888 -9.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -5.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9000 -4.2417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7375 -4.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -4.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 -3.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -4.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 6 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 12 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 3 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 4 18 1 0 0 0 0 3 4 1 0 0 0 0 18 19 2 0 0 0 0 9 10 1 0 0 0 0 18 20 1 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 10 11 2 0 0 0 0 21 22 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > (19916) 19916 > (19916) Klaus Peseke > (19916) 180-182 > (19916) 19916 > (19916) 2.500000000000000e-001 > (19916) Pe 22 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 3.5444 -7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -8.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -9.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -8.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -7.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 -7.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -9.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -7.4375 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.0958 -6.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -8.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -7.0208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1517 -7.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 -6.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 -6.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 -6.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -7.1458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 -6.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -4.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -5.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -4.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -8.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 12 13 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 5 8 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 8 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 15 22 1 0 0 0 0 8 11 1 0 0 0 0 18 23 2 0 0 0 0 14 15 2 0 0 0 0 7 24 1 0 0 0 0 M END > (19917) 19917 > (19917) Klaus Peseke > (19917) 143-145 > (19917) 19917 > (19917) 2.500000000000000e-001 > (19917) Pe 23 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 6.7500 -5.8041 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4276 -5.3133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -5.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -3.7917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -7.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -7.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -6.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -7.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -8.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0266 -7.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -8.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 1 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 2 0 0 0 0 2 3 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 5 1 1 0 0 0 0 19 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 1 0 0 0 0 M END > (19918) 19918 > (19918) Klaus Peseke > (19918) 159-161 > (19918) 19918 > (19918) 2.500000000000000e-001 > (19918) Pe 24 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 6.9292 -6.3583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6068 -5.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -5.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 -6.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -4.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -4.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -7.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -7.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -7.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -8.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -8.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -8.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -9.6440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7789 -10.0549 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2078 -10.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 1 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 2 0 0 0 0 2 3 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 5 1 1 0 0 0 0 9 11 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > (19919) 19919 > (19919) Klaus Peseke > (19919) 152-154 > (19919) 19919 > (19919) 2.500000000000000e-001 > (19919) Pe 25 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 7.3417 -5.6166 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0193 -5.1258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6599 -5.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -3.6042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -2.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -3.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -6.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -6.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -6.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -6.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -7.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 -8.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -7.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 -8.0713 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7572 -7.6557 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4663 -8.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 1 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 2 0 0 0 0 2 3 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 5 1 1 0 0 0 0 9 11 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 19 22 1 0 0 0 0 M CHG 2 22 1 23 -1 M END > (19920) 19920 > (19920) Klaus Peseke > (19920) 157-158 > (19920) 19920 > (19920) 2.500000000000000e-001 > (19920) Pe 26 $$$$ -ISIS- 11220416162D 23 24 0 0 0 0 0 0 0 0999 V2000 6.9292 -6.3583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.6068 -5.8675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -5.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 -6.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -4.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -4.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -3.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -4.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -7.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -7.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -7.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -8.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -8.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3462 -9.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0579 -10.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7724 -9.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7707 -8.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0585 -8.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 1 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 14 16 2 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 M END > (19921) 19921 > (19921) Klaus Peseke > (19921) 204-206 > (19921) 19921 > (19921) 2.500000000000000e-001 > (19921) Pe 27 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 6.1625 -5.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8401 -5.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -5.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -3.7958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -7.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -7.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -7.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 -8.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -9.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 -9.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 -9.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 -8.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 1 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 14 16 2 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 2 0 0 0 0 4 9 1 0 0 0 0 18 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (19922) 19922 > (19922) Klaus Peseke > (19922) 119-120 > (19922) 19922 > (19922) 2.500000000000000e-001 > (19922) Pe 28 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 6.1625 -5.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8401 -5.3175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4807 -5.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -3.7958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8292 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -3.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -6.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -7.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -7.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -7.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5829 -8.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2974 -7.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -7.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 -6.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 1 14 1 0 0 0 0 3 7 1 0 0 0 0 14 15 2 0 0 0 0 2 3 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 4 9 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 M END > (19923) 19923 > (19923) Klaus Peseke > (19923) 94-95 > (19923) 19923 > (19923) 2.500000000000000e-001 > (19923) Pe 29 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 2.9919 -5.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -5.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -5.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -5.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4003 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -5.1000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.4458 -5.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -4.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -5.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1000 -5.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -4.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 -5.6833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 8 10 2 0 0 0 0 2 3 1 0 0 0 0 8 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 12 15 1 0 0 0 0 M END > (19924) 19924 > (19924) Klaus Peseke > (19924) 90-91 > (19924) 19924 > (19924) 2.500000000000000e-001 > (19924) Pe 30 > (19924) Chemische Berichte, 1966,99,1252-1257 $$$$ -ISIS- 11220416162D 16 19 0 0 0 0 0 0 0 0999 V2000 5.7286 -4.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -3.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 -5.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 -6.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 -5.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4425 -4.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 -5.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 -6.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -3.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -2.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 1 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 3 13 2 0 0 0 0 2 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 13 16 1 0 0 0 0 16 15 2 0 0 0 0 M END > (19925) 19925 > (19925) Jørn B. Christensen > (19925) 145-147 > (19925) 19925 > (19925) 1.300000000000000e-001 > (19925) DAF > (19925) Molbank 2004, M386 $$$$ -ISIS- 11220416162D 16 19 0 0 0 0 0 0 0 0999 V2000 6.6576 -6.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 -5.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -5.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 -6.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 -6.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 -7.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -8.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -7.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 -6.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -6.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 -7.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 -8.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -5.0392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -4.9994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -4.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 1 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 3 13 2 0 0 0 0 2 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 13 16 1 0 0 0 0 16 15 1 0 0 0 0 M END > (19926) 19926 > (19926) Jørn B. Christensen > (19926) 94-96 > (19926) 19926 > (19926) 3.800000000000000e-001 > (19926) DHDAF > (19926) Molbank 2004, M386 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 4.8116 -5.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3237 -4.9784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 -6.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -6.3170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3986 -4.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3974 -4.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -5.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 -4.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -4.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -3.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -3.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2529 -3.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -2.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -5.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -7.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0917 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -7.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 4 5 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 10 14 1 0 0 0 0 9 3 1 0 0 0 0 1 2 1 0 0 0 0 1 17 2 0 0 0 0 8 9 2 0 0 0 0 5 18 1 0 0 0 0 3 4 2 0 0 0 0 5 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 5 1 1 0 0 0 0 19 21 1 0 0 0 0 M END > (19927) 19927 > (19927) Oleksiy Vassylyev > (19927) 19927 > (19927) 1.000000000000000e-001 > (19927) 11 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 4.5284 -5.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -4.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 -5.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 -6.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -5.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 -6.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4570 -6.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6776 -7.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4680 -7.4086 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2456 -6.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -5.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 -5.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -4.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6702 -4.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -5.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -3.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 -6.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0500 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -8.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2250 -8.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4583 -8.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 15 1 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 14 16 1 0 0 0 0 13 9 1 0 0 0 0 4 5 1 0 0 0 0 7 19 2 0 0 0 0 2 3 1 0 0 0 0 11 20 1 0 0 0 0 7 8 1 0 0 0 0 11 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 1 0 0 0 0 11 7 1 0 0 0 0 21 23 1 0 0 0 0 M END > (19928) 19928 > (19928) Oleksiy Vassylyev > (19928) 19928 > (19928) 1.000000000000000e-001 > (19928) 12 $$$$ -ISIS- 11220416162D 23 27 0 0 0 0 0 0 0 0999 V2000 2.7330 -6.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -5.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -4.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -5.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -5.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -5.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -5.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -6.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -4.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -2.7089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2941 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8049 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 -2.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -2.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -3.6250 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -2.9667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -4.1250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 12 13 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 11 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 16 17 2 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 18 15 2 0 0 0 0 4 9 2 0 0 0 0 14 19 2 0 0 0 0 19 16 1 0 0 0 0 9 6 1 0 0 0 0 11 20 1 0 0 0 0 10 20 1 0 0 0 0 3 4 1 0 0 0 0 12 21 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 21 22 1 0 0 0 0 14 15 1 0 0 0 0 21 23 1 0 0 0 0 M END > (19929) 19929 > (19929) Oleksiy Vassylyev > (19929) 19929 > (19929) 1.000000000000000e-001 > (19929) 14 $$$$ -ISIS- 11220416162D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0833 -4.6250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -4.6250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2208 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -3.8000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 M END > (19930) 19930 > (19930) Oleksiy Vassylyev > (19930) liquid > (19930) 19930 > (19930) 1.000000000000000e-001 > (19930) 16 $$$$ -ISIS- 11220416162D 23 26 0 0 0 0 0 0 0 0999 V2000 5.3830 -8.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -7.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 -7.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -7.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -8.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -8.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -7.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 -5.3881 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8941 -4.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -4.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7269 -5.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 -5.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -4.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -6.2250 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 6.9667 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -6.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7833 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 10 1 0 0 0 0 2 3 2 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 8 5 2 0 0 0 0 16 17 1 0 0 0 0 17 14 2 0 0 0 0 1 2 1 0 0 0 0 13 18 2 0 0 0 0 18 15 1 0 0 0 0 4 9 2 0 0 0 0 9 6 1 0 0 0 0 19 20 1 0 0 0 0 13 14 1 0 0 0 0 19 21 1 0 0 0 0 3 4 1 0 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 22 23 2 0 0 0 0 10 19 1 0 0 0 0 3 19 1 0 0 0 0 M END > (19931) 19931 > (19931) Oleksiy Vassylyev > (19931) oily > (19931) 19931 > (19931) 1.000000000000000e-001 > (19931) 17 $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 7.2403 -5.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 -5.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 -4.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4561 -5.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -6.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -7.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -6.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -5.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 -5.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -5.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7383 -4.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -4.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -8.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 10 12 1 0 0 0 0 4 5 2 0 0 0 0 12 13 2 0 0 0 0 13 5 1 0 0 0 0 6 7 2 0 0 0 0 4 14 1 0 0 0 0 2 3 2 0 0 0 0 14 15 2 0 0 0 0 15 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 M END > (19932) 19932 > (19932) Oleksiy Vassylyev > (19932) 19932 > (19932) 1.000000000000000e-001 > (19932) 18 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 8.2903 -5.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7773 -5.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 -4.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -6.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -6.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -6.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -5.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -6.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -4.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -4.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -7.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -8.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 10 12 1 0 0 0 0 4 5 2 0 0 0 0 12 13 2 0 0 0 0 13 5 1 0 0 0 0 6 7 2 0 0 0 0 4 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 15 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 3 18 2 0 0 0 0 M END > (19933) 19933 > (19933) Oleksiy Vassylyev > (19933) 19933 > (19933) 1.000000000000000e-001 > (19933) 19 $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.2847 -4.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -3.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -4.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 -3.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 -2.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -2.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -3.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -4.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 -4.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 6 4 1 0 0 0 0 M END > (19934) 19934 > (19934) Oleksiy Vassylyev > (19934) 19934 > (19934) 1.000000000000000e-001 > (19934) 20 $$$$ -ISIS- 11220416162D 12 11 0 0 0 0 0 0 0 0999 V2000 0.5542 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -3.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -4.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 3 0 0 0 0 M END > (19935) 19935 > (19935) Oleksiy Vassylyev > (19935) liquid > (19935) 19935 > (19935) 1.000000000000000e-001 > (19935) 23 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 2.6777 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -4.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -5.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 -4.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -3.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -3.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -3.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 -2.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 7 12 1 0 0 0 0 M END > (19936) 19936 > (19936) Oleksiy Vassylyev > (19936) 19936 > (19936) 1.000000000000000e-001 > (19936) 24 $$$$ -ISIS- 11220416162D 10 11 0 0 0 0 0 0 0 0999 V2000 5.7616 -4.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -5.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 -4.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -5.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -5.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -3.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -5.4875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 3 4 1 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 4 5 2 0 0 0 0 7 10 1 0 0 0 0 M END > (19937) 19937 > (19937) Oleksiy Vassylyev > (19937) liquid > (19937) 19937 > (19937) 1.000000000000000e-001 > (19937) 25 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.5552 -3.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -3.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -4.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 -5.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -4.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -3.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -4.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -3.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 -3.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -3.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (19938) 19938 > (19938) Oleksiy Vassylyev > (19938) 19938 > (19938) 1.000000000000000e-001 > (19938) 22 $$$$ -ISIS- 11220416162D 43 52 0 0 0 0 0 0 0 0999 V2000 3.4658 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -1.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4661 -1.8213 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9267 -1.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -1.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -3.5224 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7464 -3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -4.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4994 -4.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -4.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -4.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -4.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -3.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3069 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3016 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6673 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9880 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 -1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 -2.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 -0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -2.7583 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4807 -4.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1607 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8506 -4.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8520 -3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -3.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 -4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -4.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -3.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -3.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 21 22 2 0 0 0 0 5 1 2 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 13 14 1 0 0 0 0 24 25 1 0 0 0 0 2 3 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 6 7 2 0 0 0 0 27 28 1 0 0 0 0 1 2 1 0 0 0 0 28 29 2 0 0 0 0 29 22 1 0 0 0 0 7 8 1 0 0 0 0 21 30 1 0 0 0 0 30 27 2 0 0 0 0 12 13 1 0 0 0 0 28 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 33 34 2 0 0 0 0 8 3 2 0 0 0 0 34 35 1 0 0 0 0 3 4 1 0 0 0 0 35 36 2 0 0 0 0 17 18 2 0 0 0 0 36 37 1 0 0 0 0 2 9 2 0 0 0 0 37 38 2 0 0 0 0 38 33 1 0 0 0 0 18 19 1 0 0 0 0 19 14 2 0 0 0 0 39 40 1 0 0 0 0 9 6 1 0 0 0 0 40 41 2 0 0 0 0 41 34 1 0 0 0 0 13 20 2 0 0 0 0 33 42 1 0 0 0 0 42 39 2 0 0 0 0 20 17 1 0 0 0 0 39 43 1 0 0 0 0 32 43 1 0 0 0 0 5 32 1 0 0 0 0 16 32 1 0 0 0 0 29 42 1 0 0 0 0 M END > (19939) 19939 > (19939) Oleksiy Vassylyev > (19939) 19939 > (19939) 1.000000000000000e-001 > (19939) 31 $$$$ -ISIS- 11220416162D 11 13 0 0 0 0 0 0 0 0999 V2000 3.4445 -5.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -5.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -4.7075 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3439 -4.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 -3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -4.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -3.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -4.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -3.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 3 1 0 0 0 0 6 7 1 0 0 0 0 1 3 1 0 0 0 0 8 9 2 0 0 0 0 4 5 2 0 0 0 0 9 10 1 0 0 0 0 10 7 2 0 0 0 0 6 11 2 0 0 0 0 11 8 1 0 0 0 0 M END > (19940) 19940 > (19940) Oleksiy Vassylyev > (19940) liquid > (19940) 19940 > (19940) 1.000000000000000e-001 > (19940) 32 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 1.7685 -1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -2.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -2.0627 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4431 -1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -2.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 4 5 1 0 0 0 0 1 10 2 0 0 0 0 5 1 1 0 0 0 0 4 11 2 0 0 0 0 2 3 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 8 3 2 0 0 0 0 16 17 1 0 0 0 0 M END > (19941) 19941 > (19941) Anonymous > (19941) 63-64 > (19941) 19941 > (19941) 1.000000000000000e+000 > (19941) 1 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 3.7977 -1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -3.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -2.6085 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5777 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5766 -3.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -3.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -1.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -2.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -2.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -1.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 4 5 1 0 0 0 0 1 10 2 0 0 0 0 5 1 1 0 0 0 0 4 11 2 0 0 0 0 2 3 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 8 3 2 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 16 18 2 0 0 0 0 M END > (19942) 19942 > (19942) Anonymous > (19942) 127-129 > (19942) 19942 > (19942) 5.000000000000000e-001 > (19942) 2 $$$$ -ISIS- 11220416162D 38 42 0 0 0 0 0 0 0 0999 V2000 -0.6253 -5.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 -4.1879 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0839 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -5.0654 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1181 -5.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -4.7522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1815 -4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -3.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -3.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -3.2098 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1333 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -1.9676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 -1.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -1.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8333 -1.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5458 -1.9708 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.1708 -1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -0.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -2.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -2.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 -3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 -4.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 -5.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2862 -4.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6930 -0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3343 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0961 0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2107 0.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5731 0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 6 9 1 0 0 0 0 18 19 1 0 0 0 0 8 10 1 0 0 0 0 19 20 1 0 0 0 0 10 9 1 0 0 0 0 20 21 1 0 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 18 23 2 0 0 0 0 2 3 1 0 0 0 0 20 24 1 0 0 0 0 10 11 1 0 0 0 0 21 25 1 0 0 0 0 5 6 1 0 0 0 0 21 26 2 0 0 0 0 11 12 2 0 0 0 0 22 27 1 0 0 0 0 3 6 1 0 0 0 0 25 28 1 0 0 0 0 11 13 1 0 0 0 0 28 29 2 0 0 0 0 1 2 1 0 0 0 0 29 30 1 0 0 0 0 13 14 1 0 0 0 0 30 31 2 0 0 0 0 4 7 1 0 0 0 0 31 32 1 0 0 0 0 14 15 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 1 4 1 0 0 0 0 27 34 2 0 0 0 0 15 16 1 0 0 0 0 34 35 1 0 0 0 0 2 8 1 0 0 0 0 35 36 2 0 0 0 0 16 17 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 27 1 0 0 0 0 M END > (19943) 19943 > (19943) Anonymous > (19943) 148-151 > (19943) 19943 > (19943) 2.000000000000000e-001 > (19943) 3 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 1.3580 -9.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -8.1962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7964 -8.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -8.9362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8264 -9.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -8.6731 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0399 -8.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -7.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4732 -7.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -7.3723 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8416 -6.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -6.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -6.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -5.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -5.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -5.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 9 1 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 2 0 0 0 0 3 6 1 0 0 0 0 11 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 1 4 1 0 0 0 0 15 16 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 9 1 0 0 0 0 18 19 1 0 0 0 0 8 10 1 0 0 0 0 18 20 2 0 0 0 0 M END > (19944) 19944 > (19944) Anonymous > (19944) 120-124 > (19944) 19944 > (19944) 5.000000000000000e-001 > (19944) 4 $$$$ -ISIS- 11220416162D 32 33 0 0 0 0 0 0 0 0999 V2000 -1.3190 -5.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -5.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -6.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -5.8627 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.5389 -5.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 -6.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -6.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -5.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -7.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -5.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -5.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -4.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -5.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8917 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -6.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -5.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0292 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -5.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -7.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -7.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -8.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5125 -8.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 8 3 2 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 16 18 2 0 0 0 0 2 9 2 0 0 0 0 17 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 19 21 1 0 0 0 0 1 10 2 0 0 0 0 20 22 2 0 0 0 0 5 1 1 0 0 0 0 20 23 1 0 0 0 0 4 11 2 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 5 12 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 12 13 1 0 0 0 0 24 28 1 0 0 0 0 6 7 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 1 2 1 0 0 0 0 30 31 2 0 0 0 0 14 15 1 0 0 0 0 30 32 1 0 0 0 0 M END > (19945) 19945 > (19945) Anonymous > (19945) 192-195 > (19945) 19945 > (19945) 6.000000000000000e-001 > (19945) 5 $$$$ -ISIS- 11220416162D 36 39 0 0 0 0 0 0 0 0999 V2000 2.4977 -5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 -5.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -6.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 -6.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -5.9710 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2777 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -6.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -6.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -5.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -4.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -7.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -5.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -5.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2833 -5.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -4.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9958 -5.5542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7083 -5.9667 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.9917 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2917 -5.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 -6.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6758 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2588 -4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0419 -3.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2366 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6571 -3.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 -6.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -7.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 -8.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1619 -8.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 16 18 2 0 0 0 0 2 9 2 0 0 0 0 17 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 19 21 1 0 0 0 0 1 10 2 0 0 0 0 20 22 1 0 0 0 0 5 1 1 0 0 0 0 20 23 2 0 0 0 0 4 11 2 0 0 0 0 20 24 1 0 0 0 0 2 3 1 0 0 0 0 22 25 1 0 0 0 0 5 12 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 6 7 2 0 0 0 0 28 29 2 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 1 2 1 0 0 0 0 30 31 2 0 0 0 0 31 25 1 0 0 0 0 14 15 1 0 0 0 0 26 32 2 0 0 0 0 7 8 1 0 0 0 0 32 33 1 0 0 0 0 15 16 1 0 0 0 0 33 34 2 0 0 0 0 8 3 2 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 26 1 0 0 0 0 M END > (19946) 19946 > (19946) Anonymous > (19946) 105-108 > (19946) 19946 > (19946) 2.000000000000000e-001 > (19946) 6 $$$$ -ISIS- 11220416162D 36 39 0 0 0 0 0 0 0 0999 V2000 1.5060 -6.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -7.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -7.0627 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7139 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -7.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -7.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -6.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -8.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2833 -7.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -5.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9958 -6.6417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7083 -7.0542 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.9917 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2917 -6.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8750 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -7.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6758 -6.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2588 -5.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0419 -4.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2366 -4.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6571 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7341 -8.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -8.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -9.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -9.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -9.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 16 18 2 0 0 0 0 2 9 2 0 0 0 0 17 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 19 21 1 0 0 0 0 1 10 2 0 0 0 0 20 22 1 0 0 0 0 5 1 1 0 0 0 0 22 23 1 0 0 0 0 4 11 2 0 0 0 0 20 24 1 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 5 12 1 0 0 0 0 20 26 2 0 0 0 0 23 27 2 0 0 0 0 12 13 1 0 0 0 0 27 28 1 0 0 0 0 6 7 2 0 0 0 0 28 29 2 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 1 2 1 0 0 0 0 30 31 2 0 0 0 0 31 23 1 0 0 0 0 14 15 1 0 0 0 0 25 32 2 0 0 0 0 7 8 1 0 0 0 0 32 33 1 0 0 0 0 15 16 1 0 0 0 0 33 34 2 0 0 0 0 8 3 2 0 0 0 0 34 35 1 0 0 0 0 16 17 1 0 0 0 0 35 36 2 0 0 0 0 36 25 1 0 0 0 0 M END > (19947) 19947 > (19947) Anonymous > (19947) 143-145 > (19947) 19947 > (19947) 5.000000000000000e-001 > (19947) 7 $$$$ -ISIS- 11220416162D 34 37 0 0 0 0 0 0 0 0999 V2000 11.2273 -5.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2436 -6.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9634 -7.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6673 -6.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6470 -5.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9268 -5.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9585 -6.2328 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.4594 -6.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4310 -5.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -6.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -7.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -7.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 -7.0627 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7139 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -7.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -7.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -6.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -8.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -6.6458 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.5708 -7.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -5.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -6.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5375 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -6.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4250 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4542 -7.7167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 12 2 0 0 0 0 7 8 1 0 0 0 0 11 18 2 0 0 0 0 18 15 1 0 0 0 0 1 9 1 0 0 0 0 10 19 2 0 0 0 0 9 7 1 0 0 0 0 13 20 2 0 0 0 0 11 12 1 0 0 0 0 14 21 1 0 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 6 1 1 0 0 0 0 24 25 1 0 0 0 0 8 2 1 0 0 0 0 25 26 1 0 0 0 0 10 11 1 0 0 0 0 25 27 2 0 0 0 0 12 13 1 0 0 0 0 25 28 1 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 14 10 1 0 0 0 0 29 30 1 0 0 0 0 1 2 2 0 0 0 0 30 31 1 0 0 0 0 3 4 2 0 0 0 0 31 32 1 0 0 0 0 32 7 1 0 0 0 0 15 16 2 0 0 0 0 9 33 2 0 0 0 0 8 34 2 0 0 0 0 M END > (19948) 19948 > (19948) Anonymous > (19948) 113-114 > (19948) 19948 > (19948) 5.000000000000000e-001 > (19948) 8 $$$$ -ISIS- 11220416162D 38 39 0 0 0 0 0 0 0 0999 V2000 1.6477 -5.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 -5.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -6.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -6.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -6.1043 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5723 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 -6.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -6.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -5.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -4.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -7.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -6.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -5.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8500 -6.0958 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.1333 -4.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -5.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2625 -6.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -6.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 -6.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.9875 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4000 -5.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7000 -6.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4125 -5.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1250 -6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2833 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4958 -7.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7792 -8.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2917 -8.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7042 -8.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5250 -8.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 17 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 19 21 1 0 0 0 0 1 10 2 0 0 0 0 20 22 1 0 0 0 0 5 1 1 0 0 0 0 20 23 1 0 0 0 0 4 11 2 0 0 0 0 20 24 2 0 0 0 0 2 3 1 0 0 0 0 22 25 1 0 0 0 0 5 12 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 12 13 1 0 0 0 0 26 28 1 0 0 0 0 6 7 2 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 1 2 1 0 0 0 0 25 31 1 0 0 0 0 14 15 1 0 0 0 0 31 32 1 0 0 0 0 7 8 1 0 0 0 0 32 33 1 0 0 0 0 15 16 1 0 0 0 0 23 34 1 0 0 0 0 8 3 2 0 0 0 0 33 35 2 0 0 0 0 16 17 1 0 0 0 0 33 36 1 0 0 0 0 3 4 1 0 0 0 0 36 37 1 0 0 0 0 16 18 2 0 0 0 0 37 38 1 0 0 0 0 M END > (19949) 19949 > (19949) Anonymous > (19949) 79-82 > (19949) 19949 > (19949) 1.000000000000000e-001 > (19949) 9 $$$$ -ISIS- 11220416162D 34 36 0 0 0 0 0 0 0 0999 V2000 -1.8586 -7.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -6.5420 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4203 -7.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -7.2821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3902 -7.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 -7.0189 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1768 -6.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -5.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -6.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 -5.7181 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3750 -5.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -4.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -4.6769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -4.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -3.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -4.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4208 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -4.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -4.6625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8083 -4.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -4.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -5.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -6.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -6.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 2 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 9 1 0 0 0 0 18 19 1 0 0 0 0 8 10 1 0 0 0 0 18 20 2 0 0 0 0 10 9 1 0 0 0 0 19 21 1 0 0 0 0 4 5 1 0 0 0 0 21 22 1 0 0 0 0 7 10 1 0 0 0 0 21 23 1 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 10 11 1 0 0 0 0 23 25 1 0 0 0 0 5 6 1 0 0 0 0 25 26 1 0 0 0 0 11 12 2 0 0 0 0 26 27 1 0 0 0 0 3 6 1 0 0 0 0 27 28 2 0 0 0 0 11 13 1 0 0 0 0 27 29 1 0 0 0 0 1 2 1 0 0 0 0 26 30 1 0 0 0 0 13 14 1 0 0 0 0 30 31 1 0 0 0 0 4 7 1 0 0 0 0 31 32 1 0 0 0 0 14 15 1 0 0 0 0 32 33 2 0 0 0 0 1 4 1 0 0 0 0 32 34 1 0 0 0 0 M END > (19950) 19950 > (19950) Anonymous > (19950) 198-201 > (19950) 19950 > (19950) 1.000000000000000e-001 > (19950) 10 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 5.7875 -2.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -1.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -2.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 -3.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -2.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 1 0 0 0 0 2 3 2 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 16 5 1 0 0 0 0 3 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (19951) 19951 > (19951) Paul W. Baures > (19951) 240-241 > (19951) 19951 > (19951) 2.500000000000000e-002 > (19951) 1 > (19951) Molecules 2002, 7, 813-816 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 8.2667 -2.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9360 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6792 -1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5974 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -2.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -3.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 7 8 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 4 5 2 0 0 0 0 13 14 1 0 0 0 0 2 3 2 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 16 5 1 0 0 0 0 3 4 1 0 0 0 0 13 17 2 0 0 0 0 M END > (19952) 19952 > (19952) Paul W. Baures > (19952) 163-164 > (19952) 19952 > (19952) 3.000000000000000e-002 > (19952) 2 > (19952) Molecules 2002, 7, 813-816 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 6.8417 -2.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -1.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -2.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -2.8409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -3.6292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -1.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 5 1 0 0 0 0 3 4 1 0 0 0 0 5 1 1 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 9 1 0 0 0 0 13 14 1 0 0 0 0 10 11 2 0 0 0 0 14 6 1 0 0 0 0 7 8 1 0 0 0 0 14 15 2 0 0 0 0 M END > (19953) 19953 > (19953) Paul W. Baures > (19953) 175-177 > (19953) 19953 > (19953) 2.500000000000000e-002 > (19953) 3 > (19953) Molecules 2002, 7, 813-816 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 5.2491 -1.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -2.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -3.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -3.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -2.6087 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0277 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -3.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -3.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 -3.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -2.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 -1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -0.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.9750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -3.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -4.2708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9 6 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 8 3 2 0 0 0 0 6 17 1 0 0 0 0 3 4 1 0 0 0 0 7 18 1 0 0 0 0 2 9 2 0 0 0 0 8 19 1 0 0 0 0 M END > (19954) 19954 > (19954) Tomoshige Kobayashi > (19954) 114-115 > (19954) 19954 > (19954) 1.000000000000000e-002 > (19954) 13 > (19954) Molecules 2002, 7, 840-847 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 6.3194 -3.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 -4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0232 -4.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 -4.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7395 -3.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -2.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 -2.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 -1.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4773 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 -1.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -2.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -3.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -2.7962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0277 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -3.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -4.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 21 18 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 13 14 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 20 15 2 0 0 0 0 18 23 1 0 0 0 0 15 16 1 0 0 0 0 19 24 1 0 0 0 0 14 21 2 0 0 0 0 20 25 1 0 0 0 0 17 1 1 0 0 0 0 17 7 1 0 0 0 0 M END > (19955) 19955 > (19955) Tomoshige Kobayashi > (19955) 152-153 > (19955) 19955 > (19955) 1.000000000000000e-002 > (19955) 14 > (19955) Molecules 2002, 7, 840-847 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 5.2491 -2.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -3.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -2.7962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0277 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 -3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -3.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -4.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 8 3 2 0 0 0 0 6 17 1 0 0 0 0 3 4 1 0 0 0 0 7 18 1 0 0 0 0 2 9 2 0 0 0 0 8 19 1 0 0 0 0 14 20 1 0 0 0 0 9 6 1 0 0 0 0 12 21 1 0 0 0 0 M END > (19956) 19956 > (19956) Tomoshige Kobayashi > (19956) 159.5-160 > (19956) 19956 > (19956) 1.000000000000000e-002 > (19956) 15 > (19956) Molecules 2002, 7, 840-847 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 5.2491 -2.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -3.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -3.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7350 -2.7962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0277 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -3.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9726 -3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 -3.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2157 -2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9698 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -1.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -3.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -4.4583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 8 3 2 0 0 0 0 6 17 1 0 0 0 0 3 4 1 0 0 0 0 7 18 1 0 0 0 0 2 9 2 0 0 0 0 8 19 1 0 0 0 0 15 20 1 0 0 0 0 9 6 1 0 0 0 0 13 21 1 0 0 0 0 4 5 1 0 0 0 0 12 22 1 0 0 0 0 M END > (19957) 19957 > (19957) Tomoshige Kobayashi > (19957) 187-188 > (19957) 19957 > (19957) 1.000000000000000e-002 > (19957) 16 > (19957) Molecules 2002, 7, 840-847 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 4.1461 -1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 -0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -2.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3208 -3.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1375 -3.0651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 -2.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -3.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9161 -3.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -2.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -3.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 -3.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -0.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -3.0667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -0.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 11 12 2 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 11 14 1 0 0 0 0 4 5 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 3 19 1 0 0 0 0 8 9 1 0 0 0 0 4 20 1 0 0 0 0 9 2 1 0 0 0 0 5 21 1 0 0 0 0 M END > (19958) 19958 > (19958) Tomoshige Kobayashi > (19958) 158-159.5 > (19958) 19958 > (19958) 1.000000000000000e-002 > (19958) 18 > (19958) Molecules 2002, 7, 840-847 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 8.8484 -1.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2609 -2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5177 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -3.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -3.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 -2.1720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -2.2042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -2.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3125 -1.9583 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 11 6 1 0 0 0 0 13 14 2 0 0 0 0 2 3 2 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 12 1 0 0 0 0 3 4 1 0 0 0 0 13 17 1 0 0 0 0 8 9 2 0 0 0 0 16 18 1 0 0 0 0 4 5 2 0 0 0 0 18 19 3 0 0 0 0 19 6 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 5 1 1 0 0 0 0 20 21 3 0 0 0 0 21 2 1 0 0 0 0 10 11 2 0 0 0 0 5 22 1 0 0 0 0 M END > (19959) 19959 > (19959) William T. Pennington > (19959) 19959 > (19959) 1.000000000000000e-001 > (19959) none > (19959) Molecules 2002, 7, 447-455 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 3.4628 -2.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -3.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -3.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -3.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -3.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -2.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 -3.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 -3.9064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -3.1891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 -2.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -2.4820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -1.7542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0292 -4.6250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2000 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 3 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 M END > (19960) 19960 > (19960) Danuta Branowska > (19960) 223-224 > (19960) 19960 > (19960) 6.000000000000000e-002 > (19960) Molbank 2004, M372 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.4628 -2.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -2.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -3.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -2.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 -3.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -2.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 -2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -2.1528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -1.4250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0292 -4.2958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2000 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.4333 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -4.2917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 3 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 7 8 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 8 9 1 0 0 0 0 6 19 1 0 0 0 0 4 5 1 0 0 0 0 8 20 1 0 0 0 0 M END > (19961) 19961 > (19961) Danuta Branowska > (19961) 122-123 > (19961) 19961 > (19961) 6.000000000000000e-002 > (19961) Molbank 2004, M372 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 0.9027 -2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -3.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -2.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -2.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -1.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -2.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -3.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -2.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 -1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -0.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 -1.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 M END > (19962) 19962 > (19962) Martin Dolezal > (19962) 97-99 > (19962) 19962 > (19962) 5.400000000000001e-002 > (19962) MD 144 > (19962) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 17 20 1 0 0 0 0 M END > (19963) 19963 > (19963) Martin Dolezal > (19963) 80-81 > (19963) 19963 > (19963) 5.700000000000000e-002 > (19963) MD 145 > (19963) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -4.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 2 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 2 0 0 0 0 18 21 1 0 0 0 0 M END > (19964) 19964 > (19964) Martin Dolezal > (19964) 114-115 > (19964) 19964 > (19964) 5.100000000000000e-002 > (19964) MD 146 > (19964) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 13 17 1 0 0 0 0 M END > (19965) 19965 > (19965) Martin Dolezal > (19965) 83-84 > (19965) 19965 > (19965) 5.200000000000001e-002 > (19965) MD 147 > (19965) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 13 16 1 0 0 0 0 8 9 1 0 0 0 0 2 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 9 10 2 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 17 20 1 0 0 0 0 M END > (19966) 19966 > (19966) Martin Dolezal > (19966) 94-95 > (19966) 19966 > (19966) 5.000000000000000e-002 > (19966) MD 148 > (19966) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 13 17 1 0 0 0 0 8 9 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 18 20 1 0 0 0 0 2 3 1 0 0 0 0 18 21 1 0 0 0 0 M END > (19967) 19967 > (19967) Martin Dolezal > (19967) 98-99 > (19967) 19967 > (19967) 1.100000000000000e-002 > (19967) MD 149 > (19967) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (19968) 19968 > (19968) Martin Dolezal > (19968) 71-72 > (19968) 19968 > (19968) 5.500000000000000e-002 > (19968) MD 150 > (19968) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 17 20 1 0 0 0 0 2 3 1 0 0 0 0 16 21 1 0 0 0 0 M END > (19969) 19969 > (19969) Martin Dolezal > (19969) 77-78 > (19969) 19969 > (19969) 5.700000000000000e-002 > (19969) MD 151 > (19969) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 19 21 1 0 0 0 0 2 3 1 0 0 0 0 19 22 1 0 0 0 0 M END > (19970) 19970 > (19970) Martin Dolezal > (19970) 118-119 > (19970) 19970 > (19970) 5.200000000000001e-002 > (19970) MD 152 > (19970) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 13 17 1 0 0 0 0 M END > (19971) 19971 > (19971) Martin Dolezal > (19971) 99-100 > (19971) 19971 > (19971) 6.400000000000000e-002 > (19971) MD 153 > (19971) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 13 16 1 0 0 0 0 8 9 1 0 0 0 0 2 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 9 10 2 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 17 20 1 0 0 0 0 M END > (19972) 19972 > (19972) Martin Dolezal > (19972) 113-114 > (19972) 19972 > (19972) 5.500000000000000e-002 > (19972) MD 155 > (19972) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 13 17 1 0 0 0 0 8 9 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 18 20 1 0 0 0 0 2 3 1 0 0 0 0 18 21 1 0 0 0 0 M END > (19973) 19973 > (19973) Martin Dolezal > (19973) 104-105 > (19973) 19973 > (19973) 5.600000000000000e-002 > (19973) MD 156 > (19973) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2500 -1.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -1.9583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 -2.9583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -4.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4042 -5.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -4.8542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -4.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 13 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 17 20 1 0 0 0 0 2 3 1 0 0 0 0 11 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 21 23 1 0 0 0 0 11 12 2 0 0 0 0 21 24 1 0 0 0 0 M END > (19974) 19974 > (19974) Martin Dolezal > (19974) 132-133 > (19974) 19974 > (19974) 2.200000000000000e-002 > (19974) MD 177 > (19974) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 27 28 0 0 0 0 0 0 0 0999 V2000 1.8194 -1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 -2.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 -3.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -2.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -1.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -1.5664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -1.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 -2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -3.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9432 -2.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9415 -1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -1.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3708 -1.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -0.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -2.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -4.0417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0458 -4.0417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -4.0375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -3.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3833 -3.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -4.8667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 13 16 1 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 16 18 1 0 0 0 0 9 10 2 0 0 0 0 16 19 1 0 0 0 0 2 3 1 0 0 0 0 11 20 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 20 21 1 0 0 0 0 11 12 2 0 0 0 0 20 22 1 0 0 0 0 2 23 1 0 0 0 0 6 1 1 0 0 0 0 23 24 1 0 0 0 0 12 13 1 0 0 0 0 23 25 1 0 0 0 0 1 2 2 0 0 0 0 23 26 1 0 0 0 0 13 14 2 0 0 0 0 20 27 1 0 0 0 0 M END > (19975) 19975 > (19975) Martin Dolezal > (19975) 135-137 > (19975) 19975 > (19975) 6.300000000000000e-002 > (19975) MD 178 > (19975) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 28 29 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -2.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5500 -1.9583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 -1.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -2.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -4.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4042 -5.6792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2333 -4.8542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -4.8500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -4.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8542 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 13 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 17 20 1 0 0 0 0 2 3 1 0 0 0 0 11 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 21 23 1 0 0 0 0 11 12 2 0 0 0 0 21 24 1 0 0 0 0 6 1 1 0 0 0 0 2 25 1 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 1 2 2 0 0 0 0 25 27 1 0 0 0 0 13 14 2 0 0 0 0 25 28 1 0 0 0 0 M END > (19976) 19976 > (19976) Martin Dolezal > (19976) 98-99 > (19976) 19976 > (19976) 1.200000000000000e-002 > (19976) MD 179 > (19976) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > (19977) 19977 > (19977) Martin Dolezal > (19977) 121-122 > (19977) 19977 > (19977) 3.000000000000000e-002 > (19977) MD 180 > (19977) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 17 19 1 0 0 0 0 9 10 2 0 0 0 0 17 20 1 0 0 0 0 2 3 1 0 0 0 0 10 21 1 0 0 0 0 M END > (19978) 19978 > (19978) Martin Dolezal > (19978) 84-85 > (19978) 19978 > (19978) 5.100000000000000e-002 > (19978) MD 181 > (19978) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0319 -2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -3.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 -2.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 -3.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4162 -4.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -2.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 -2.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5958 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -4.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 3 4 2 0 0 0 0 1 16 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 10 18 1 0 0 0 0 8 9 1 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 19 21 1 0 0 0 0 2 3 1 0 0 0 0 19 22 1 0 0 0 0 M END > (19979) 19979 > (19979) Martin Dolezal > (19979) 145-146 > (19979) 19979 > (19979) 5.100000000000000e-002 > (19979) MD 182 > (19979) Molecules 2002, 7, 363-373 $$$$ -ISIS- 11220416162D 7 7 0 0 0 0 0 0 0 0999 V2000 4.8917 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > (19980) 19980 > (19980) Mauricio Gomes Constantino > (19980) liquid > (19980) 19980 > (19980) 2.500000000000000e-001 > (19980) 1 > (19980) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 8 8 0 0 0 0 0 0 0 0999 V2000 4.7042 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -7.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 M END > (19981) 19981 > (19981) Mauricio Gomes Constantino > (19981) 19981 > (19981) 2.500000000000000e-001 > (19981) 2 > (19981) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 4.1458 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -5.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -7.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 2 0 0 0 0 3 4 1 0 0 0 0 9 11 1 0 0 0 0 M END > (19982) 19982 > (19982) Mauricio Gomes Constantino > (19982) liquid > (19982) 19982 > (19982) 2.500000000000000e-001 > (19982) 3 > (19982) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 4.4250 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -4.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1370 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -5.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 M END > (19983) 19983 > (19983) Mauricio Gomes Constantino > (19983) liquid > (19983) 19983 > (19983) 2.500000000000000e-001 > (19983) 4 > (19983) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 8 8 0 0 0 0 0 0 0 0999 V2000 4.0833 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -3.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 M END > (19984) 19984 > (19984) Mauricio Gomes Constantino > (19984) liquid > (19984) 19984 > (19984) 2.500000000000000e-001 > (19984) 5 > (19984) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 4.1917 -2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -2.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 -3.6167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0250 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -3.2000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4583 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 -4.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -1.6333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6250 -2.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4458 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -4.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -2.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -4.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 11 1 0 0 0 0 10 15 2 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 17 2 1 0 0 0 0 18 19 1 0 0 0 0 19 10 1 0 0 0 0 20 4 1 0 0 0 0 21 12 1 0 0 0 0 22 16 1 0 0 0 0 23 14 1 0 0 0 0 24 6 1 0 0 0 0 25 9 1 0 0 0 0 26 11 1 0 0 0 0 27 17 1 0 0 0 0 28 21 1 0 0 0 0 29 23 1 0 0 0 0 13 6 1 0 0 0 0 24 22 1 0 0 0 0 3 10 1 0 0 0 0 18 9 1 0 0 0 0 16 30 1 0 0 0 0 M END > (19985) 19985 > (19985) J. M. Bobbitt > (19985) 19985 > (19985) 1.000000000000000e-001 > (19985) KW-37-1 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 3.2272 -0.4498 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6356 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4394 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7413 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 1.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 0.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 1.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -1.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 11 12 1 0 0 0 0 12 1 1 0 0 0 0 1 13 1 0 0 0 0 13 10 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 7 8 1 0 0 0 0 4 15 1 0 0 0 0 8 11 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 10 9 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 9 6 1 0 0 0 0 10 11 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 5 1 1 0 0 0 0 7 21 1 0 0 0 0 1 2 1 0 0 0 0 21 22 1 0 0 0 0 M END > (19986) 19986 > (19986) Shu-Kun Lin > (19986) 150-151 > (19986) 19986 > (19986) 6.540000000000000e-001 > (19986) Lin3/1 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 6.8083 -4.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2208 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -5.7068 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4562 -4.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0479 -4.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -5.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -5.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 -4.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -5.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 -5.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -4.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 -3.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -5.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2854 -5.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -6.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 -7.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -6.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 7 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 1 1 0 0 0 0 1 14 1 0 0 0 0 14 11 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 1 6 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 4 18 2 0 0 0 0 9 12 2 0 0 0 0 3 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 1 0 0 0 0 11 10 2 0 0 0 0 19 21 2 0 0 0 0 M END > (19987) 19987 > (19987) Shu-Kun Lin > (19987) 120 > (19987) 19987 > (19987) 2.000000000000000e-001 > (19987) Lin5/1 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 4.4167 -0.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8292 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -1.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 0.9273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -0.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 -0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 12 2 0 0 0 0 2 3 1 0 0 0 0 11 10 2 0 0 0 0 10 7 1 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 1 1 0 0 0 0 1 14 1 0 0 0 0 14 11 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 1 6 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 4 18 2 0 0 0 0 M END > (19988) 19988 > (19988) Shu-Kun Lin > (19988) 93-94 (lit. 105-107, 110-112) > (19988) 19988 > (19988) 1.200000000000000e-001 > (19988) Lin6/2 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 6.5542 -6.1417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8444 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -6.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 -6.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -5.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -5.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -6.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -6.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -5.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3247 -4.6769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 -6.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -6.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9792 -6.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -6.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5167 -6.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5147 -4.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5109 -4.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 -3.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0791 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 -4.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7885 -2.8393 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5004 -2.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0715 -2.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5868 -3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 14 1 0 0 0 0 4 7 2 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 13 16 1 1 0 0 0 7 8 1 0 0 0 0 17 16 1 1 0 0 0 15 17 1 0 0 0 0 1 8 1 0 0 0 0 17 18 1 0 0 0 0 1 9 1 0 0 0 0 17 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 2 0 0 0 0 6 5 2 0 0 0 0 20 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 2 0 0 0 0 5 2 1 0 0 0 0 22 23 1 0 0 0 0 3 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 6 7 1 0 0 0 0 22 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 13 1 1 0 0 0 25 28 1 0 0 0 0 M END > (19989) 19989 > (19989) Shu-Kun Lin > (19989) 165-166 > (19989) 19989 > (19989) 2.475000000000000e-001 > (19989) Lin7/2 Rf 0.55 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 4.3917 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -5.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -5.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 M END > (19990) 19990 > (19990) Mauricio Gomes Constantino > (19990) liquid > (19990) 19990 > (19990) 9.000000000000000e-002 > (19990) 11 > (19990) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 4.4833 -3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -5.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 -4.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 -3.9500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1032 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -3.9417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5811 -4.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2889 -3.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 -3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5657 -2.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -1.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -1.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 2 1 0 0 0 0 6 7 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 1 1 0 0 0 0 11 18 2 0 0 0 0 6 11 1 0 0 0 0 16 19 2 0 0 0 0 M END > (19991) 19991 > (19991) Mauricio Gomes Constantino > (19991) liquid > (19991) 19991 > (19991) 1.300000000000000e-002 > (19991) 12 > (19991) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 5.6692 -4.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -5.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 -5.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -4.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2865 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 2 1 0 0 0 0 6 7 1 0 0 0 0 5 12 1 0 0 0 0 2 3 2 0 0 0 0 11 13 2 0 0 0 0 M END > (19992) 19992 > (19992) Mauricio Gomes Constantino > (19992) liquid > (19992) 19992 > (19992) 6.700000000000000e-002 > (19992) 13 > (19992) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 6.2650 -3.9383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 -5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 -5.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9343 -4.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -4.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -4.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8824 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -4.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 7 1 0 0 0 0 11 12 2 0 0 0 0 9 2 1 0 0 0 0 2 3 2 0 0 0 0 9 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > (19993) 19993 > (19993) Mauricio Gomes Constantino > (19993) liquid > (19993) 19993 > (19993) 1.500000000000000e-002 > (19993) 14 > (19993) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 3.3853 -3.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 -1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -3.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8372 -2.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6176 -1.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -1.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -4.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 -5.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 -5.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 -4.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5074 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 -3.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0250 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -2.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 -4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 12 1 0 0 0 0 21 10 1 0 0 0 0 21 2 1 0 0 0 0 12 13 2 0 0 0 0 5 22 1 0 0 0 0 5 1 1 0 0 0 0 7 23 1 0 0 0 0 7 8 2 0 0 0 0 15 24 1 0 0 0 0 M END > (19994) 19994 > (19994) Mauricio Gomes Constantino > (19994) liquid > (19994) 19994 > (19994) 1.300000000000000e-001 > (19994) 15 > (19994) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 4.2103 -5.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -4.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -4.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -5.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9725 -5.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6622 -5.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4426 -4.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -4.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3292 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7150 -6.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -7.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 -8.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 -8.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3843 -7.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -6.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 -7.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -6.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3324 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 -5.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8500 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -5.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0958 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -7.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 12 1 0 0 0 0 21 10 1 0 0 0 0 21 2 1 0 0 0 0 12 13 2 0 0 0 0 5 22 1 0 0 0 0 5 1 1 0 0 0 0 7 23 1 0 0 0 0 7 8 2 0 0 0 0 15 24 1 0 0 0 0 2 3 2 0 0 0 0 19 25 1 0 0 0 0 M END > (19995) 19995 > (19995) Mauricio Gomes Constantino > (19995) liquid > (19995) 19995 > (19995) 7.000000000000001e-002 > (19995) 16 > (19995) Molecules 2002, 7, 456-464 $$$$ -ISIS- 11220416162D 32 35 0 0 0 0 0 0 0 0999 V2000 5.3259 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0455 -2.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 -3.1516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9125 -3.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 -1.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0722 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7954 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 -2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -3.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5125 -1.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5133 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2391 -1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2375 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -3.1042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2969 -3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -3.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -3.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 -2.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -3.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -3.9000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3417 -3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 -3.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6958 -3.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -4.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -3.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 8 9 2 0 0 0 0 3 4 1 1 0 0 0 9 10 1 0 0 0 0 4 5 1 1 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 16 5 1 1 0 0 0 9 12 1 0 0 0 0 16 20 1 0 0 0 0 16 19 1 0 0 0 0 19 18 1 0 0 0 0 18 21 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 18 17 1 0 0 0 0 23 22 1 0 0 0 0 22 17 2 0 0 0 0 24 23 2 0 0 0 0 17 20 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 3 6 1 0 0 0 0 26 28 2 0 0 0 0 12 14 1 0 0 0 0 26 29 1 0 0 0 0 16 1 1 0 0 0 0 29 30 1 0 0 0 0 12 15 1 0 0 0 0 29 31 1 0 0 0 0 6 7 2 0 0 0 0 29 32 1 0 0 0 0 M END > (19996) 19996 > (19996) Shu-Kun Lin > (19996) 85-86 > (19996) 19996 > (19996) 4.000000000000000e-001 > (19996) Lin17/1/3 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1486 -3.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -4.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 -5.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 -3.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4208 -2.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 M END > (19997) 19997 > (19997) Mauro Vieira de Almeida > (19997) oily > (19997) 19997 > (19997) 1.000000000000000e-001 > (19997) a > (19997) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8194 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -7.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -6.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -6.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -4.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -6.1292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > (19998) 19998 > (19998) Mauro Vieira de Almeida > (19998) oily > (19998) 19998 > (19998) 1.000000000000000e-001 > (19998) b > (19998) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8194 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -7.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -6.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -6.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -4.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -8.6208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 M END > (19999) 19999 > (19999) Mauro Vieira de Almeida > (19999) oily > (19999) 19999 > (19999) 1.000000000000000e-001 > (19999) c > (19999) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 3.8194 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -7.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -6.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -6.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -4.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 -8.6265 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8265 -9.0388 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2554 -9.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 13 1 0 0 0 0 M CHG 2 13 1 14 -1 M END > (20000) 20000 > (20000) Mauro Vieira de Almeida > (20000) 20000 > (20000) 5.000000000000000e-001 > (20000) d > (20000) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 3.8194 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5372 -7.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -7.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -6.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 -6.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -4.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -4.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -8.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -9.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 3 13 1 0 0 0 0 6 1 1 0 0 0 0 13 14 1 0 0 0 0 M END > (20001) 20001 > (20001) Mauro Vieira de Almeida > (20001) oily > (20001) 20001 > (20001) 1.000000000000000e-001 > (20001) e > (20001) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.4848 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -7.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 -7.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -7.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -6.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -6.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -4.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -5.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -7.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -7.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -7.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -6.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -6.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 18 13 1 0 0 0 0 13 14 2 0 0 0 0 18 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 12 19 1 0 0 0 0 M END > (20002) 20002 > (20002) Mauro Vieira de Almeida > (20002) oily > (20002) 20002 > (20002) 1.000000000000000e-001 > (20002) f > (20002) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.9083 0.4625 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -0.1208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -0.1208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -1.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.9583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2500 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 0.9583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 9 10 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 4 1 0 0 0 0 14 15 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 M END > (20003) 20003 > (20003) Mauro Vieira de Almeida > (20003) 20003 > (20003) 2.500000000000000e-001 > (20003) 1 > (20003) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.9083 0.9458 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.4417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2500 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 2.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -2.2750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 9 10 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 4 1 0 0 0 0 14 15 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > (20004) 20004 > (20004) Mauro Vieira de Almeida > (20004) 20004 > (20004) 2.500000000000000e-001 > (20004) 3 > (20004) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 3.9083 1.2875 0.0000 Pt 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.7042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.7833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2500 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 7 8 1 0 0 0 0 5 6 1 0 0 0 0 8 9 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 4 1 0 0 0 0 14 15 1 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 6 16 1 0 0 0 0 4 5 2 0 0 0 0 16 17 1 0 0 0 0 M END > (20005) 20005 > (20005) Mauro Vieira de Almeida > (20005) 20005 > (20005) 2.500000000000000e-001 > (20005) 5 > (20005) Molecules 2002, 7, 405-411 $$$$ -ISIS- 11220416162D 40 44 0 0 0 0 0 0 0 0999 V2000 4.9277 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -4.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -4.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2881 -4.1840 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.2895 -3.3910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6089 -2.9970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5569 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -4.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -4.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -6.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -4.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7431 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 -1.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 -0.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3827 -1.3160 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.3814 -2.1090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0620 -2.4988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1139 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4336 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -0.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -2.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 -3.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -2.8042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -4.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8125 -5.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 4 11 1 1 0 0 0 15 24 1 0 0 0 0 24 21 2 0 0 0 0 5 6 1 0 0 0 0 18 25 1 1 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 18 28 2 0 0 0 0 6 19 1 0 0 0 0 5 20 1 0 0 0 0 1 2 2 0 0 0 0 5 29 1 1 0 0 0 4 14 2 0 0 0 0 6 30 1 1 0 0 0 3 4 1 0 0 0 0 29 31 2 0 0 0 0 7 8 1 0 0 0 0 19 32 1 6 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 8 9 2 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 20 37 1 6 0 0 0 9 2 1 0 0 0 0 29 38 1 0 0 0 0 18 19 1 0 0 0 0 38 39 1 0 0 0 0 4 5 1 0 0 0 0 39 40 1 0 0 0 0 M END > (20006) 20006 > (20006) A. Bojilova > (20006) 217-219 > (20006) 20006 > (20006) 5.000000000000000e-002 > (20006) 7b > (20006) Molecules 2002, 7, 420-432? $$$$ -ISIS- 11220416162D 40 44 0 0 0 0 0 0 0 0999 V2000 -5.4390 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 -1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 -1.9049 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -4.0772 -1.1118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7578 -0.7178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8152 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1354 -0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1083 -2.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 -3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 1.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 0.9632 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -3.9853 0.1702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3047 -0.2197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2527 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 1.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 0.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5375 2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -0.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -1.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 4 11 1 1 0 0 0 15 24 1 0 0 0 0 24 21 2 0 0 0 0 5 6 1 0 0 0 0 18 25 1 6 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 18 28 2 0 0 0 0 6 19 1 0 0 0 0 5 20 1 0 0 0 0 1 2 2 0 0 0 0 5 29 1 1 0 0 0 4 14 2 0 0 0 0 6 30 1 1 0 0 0 3 4 1 0 0 0 0 29 31 2 0 0 0 0 7 8 1 0 0 0 0 19 32 1 6 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 8 9 2 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 20 37 1 6 0 0 0 9 2 1 0 0 0 0 29 38 1 0 0 0 0 18 19 1 0 0 0 0 38 39 1 0 0 0 0 4 5 1 0 0 0 0 39 40 1 0 0 0 0 M END > (20007) 20007 > (20007) A. Bojilova > (20007) 249-251 > (20007) 20007 > (20007) 5.000000000000000e-002 > (20007) 6b > (20007) Molecules 2002, 7, 420-432? > (20007) Diethyl 6„p,6b,12„p,12b-Tetrahydro-exo,exo-6,12-diethoxy-endo,endo-6,12-di-oxo-6„N,12„N-cyclobuta- [1,2-c:3,4-c Œ]bis[1,2]benzoxaphosphorine-trans-6„p,12„p-dicarboxylate $$$$ -ISIS- 11220416162D 42 46 0 0 0 0 0 0 0 0999 V2000 -0.6473 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -3.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 -4.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -3.7840 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.7145 -2.9910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0339 -2.5970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0181 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 -4.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -2.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -4.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -5.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -4.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -0.9160 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 0.8064 -1.7090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4870 -2.0988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5389 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5401 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -1.8333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -3.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -1.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -3.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -4.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -2.5762 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -2.1255 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 4 11 1 1 0 0 0 15 24 1 0 0 0 0 24 21 2 0 0 0 0 5 6 1 0 0 0 0 18 25 1 6 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 18 28 2 0 0 0 0 6 19 1 0 0 0 0 5 20 1 0 0 0 0 1 2 2 0 0 0 0 5 29 1 1 0 0 0 4 14 2 0 0 0 0 6 30 1 1 0 0 0 3 4 1 0 0 0 0 29 31 2 0 0 0 0 7 8 1 0 0 0 0 19 32 1 6 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 8 9 2 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 20 37 1 6 0 0 0 9 2 1 0 0 0 0 29 38 1 0 0 0 0 18 19 1 0 0 0 0 38 39 1 0 0 0 0 4 5 1 0 0 0 0 39 40 1 0 0 0 0 19 20 1 0 0 0 0 7 41 1 0 0 0 0 20 15 1 0 0 0 0 21 42 1 0 0 0 0 M END > (20008) 20008 > (20008) A. Bojilova > (20008) 272-274 > (20008) 20008 > (20008) 5.000000000000000e-002 > (20008) 6c > (20008) Molecules 2002, 7, 420-432? > (20008) Diethyl 6?,6b,12?,12b-tetrahydro-2,9-dibromo-exo,exo-6,12-diethoxy-endo, endo-6,12-dioxo-6?,12?- cyclobuta[1,2-c:3,4-c ']bis[1,2]benzoxaphosphorine-trans-6?,12?-dicarboxylate $$$$ -ISIS- 11220416162D 42 46 0 0 0 0 0 0 0 0999 V2000 0.6860 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -5.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -5.1549 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0478 -4.3618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3672 -3.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6848 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -5.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -5.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -3.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -6.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -2.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -1.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -2.2868 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.1397 -3.0798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8203 -3.4697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8723 -3.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -2.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 -1.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -3.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -4.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -3.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -4.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -5.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -6.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -6.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -3.9470 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 -3.4963 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 16 1 0 0 0 0 4 11 1 1 0 0 0 15 24 1 0 0 0 0 24 21 2 0 0 0 0 5 6 1 0 0 0 0 18 25 1 6 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 6 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 18 28 2 0 0 0 0 6 19 1 0 0 0 0 5 20 1 0 0 0 0 1 2 2 0 0 0 0 5 29 1 1 0 0 0 4 14 2 0 0 0 0 6 30 1 1 0 0 0 3 4 1 0 0 0 0 29 31 2 0 0 0 0 7 8 1 0 0 0 0 19 32 1 6 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 8 9 2 0 0 0 0 35 36 1 0 0 0 0 17 18 1 0 0 0 0 20 37 1 6 0 0 0 9 2 1 0 0 0 0 29 38 1 0 0 0 0 18 19 1 0 0 0 0 38 39 1 0 0 0 0 4 5 1 0 0 0 0 39 40 1 0 0 0 0 19 20 1 0 0 0 0 7 41 1 0 0 0 0 20 15 1 0 0 0 0 21 42 1 0 0 0 0 M END > (20009) 20009 > (20009) A. Bojilova > (20009) 256-258 > (20009) 20009 > (20009) 5.000000000000000e-002 > (20009) 6d > (20009) Molecules 2002, 7, 420-432? $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 4.7458 -0.4708 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -0.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 0.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7583 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 4 1 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 6 8 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 6 9 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 5 6 1 0 0 0 0 12 4 1 0 0 0 0 M END > (20010) 20010 > (20010) Linda Jacob > (20010) 20010 > (20010) 1.020000000000000e-001 $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 1.6792 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.6542 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 1.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 1.6000 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2792 1.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 -0.5201 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7339 -1.2313 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9572 -0.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 6 7 2 0 0 0 0 2 3 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 3 4 3 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 1 5 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > (20011) 20011 > (20011) Linda Jacob > (20011) 20011 > (20011) 4.100000000000000e-002 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.6417 -3.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -2.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -2.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -3.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -3.5250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5701 -2.9739 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0137 -4.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -3.6833 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4958 -3.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 2 3 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 M CHG 2 6 1 7 -1 M END > (20012) 20012 > (20012) Linda Jacob > (20012) 20012 > (20012) 4.800000000000000e-002 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 3.9458 -0.6208 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -0.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 7 11 1 0 0 0 0 10 4 1 0 0 0 0 M END > (20013) 20013 > (20013) Linda Jacob > (20013) 20013 > (20013) 1.140000000000000e-001 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 2.7124 -3.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 -3.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 -3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -2.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -3.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9503 -1.7353 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7753 -1.7340 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5367 -1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -3.8708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7583 -2.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 8 12 1 0 0 0 0 6 1 1 0 0 0 0 7 13 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > (20014) 20014 > (20014) Linda Jacob > (20014) 20014 > (20014) 4.300000000000000e-002 > (20014) 1,4-bis(bromomethyl)-2-nitro-benzene $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.3917 -0.3208 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -0.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 2 3 3 0 0 0 0 7 4 1 0 0 0 0 11 12 1 0 0 0 0 M END > (20015) 20015 > (20015) Linda Jacob > (20015) 20015 > (20015) 1.110000000000000e-001 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 3.6792 -0.6250 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 0.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 7 4 1 0 0 0 0 M END > (20016) 20016 > (20016) Linda Jacob > (20016) 20016 > (20016) 1.300000000000000e-001 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 1.9458 -0.1541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6193 0.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 0.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 -1.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -2.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 1 2 1 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 9 10 2 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 1 6 1 0 0 0 0 10 13 1 0 0 0 0 M END > (20017) 20017 > (20017) Linda Jacob > (20017) 20017 > (20017) 1.630000000000000e+000 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 4.0750 -0.6542 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -0.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 -0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 7 4 1 0 0 0 0 M END > (20018) 20018 > (20018) Linda Jacob > (20018) 20018 > (20018) 2.100000000000000e-001 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.2875 -0.5333 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -0.5333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 0.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 -0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 9 4 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 4 1 1 0 0 0 0 10 12 1 0 0 0 0 M END > (20019) 20019 > (20019) Linda Jacob > (20019) 20019 > (20019) 1.040000000000000e-001 > (20019) para-Xylene selenocyanate $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 4.1158 2.3609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 1.0287 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6017 1.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 2.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 -0.1287 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -1.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8 3 2 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > (20020) 20020 > (20020) Linda Jacob > (20020) 20020 > (20020) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 4.1542 -0.6250 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -0.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0494 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 0.0527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1696 0.7697 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1605 -0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 11 1 0 0 0 0 9 4 1 0 0 0 0 M CHG 2 11 1 12 -1 M END > (20021) 20021 > (20021) Linda Jacob > (20021) 20021 > (20021) 1.250000000000000e-001 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 4.4833 -0.6792 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 -0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -0.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 9 4 1 0 0 0 0 6 11 1 0 0 0 0 M END > (20022) 20022 > (20022) Linda Jacob > (20022) 20022 > (20022) 9.000000000000000e-001 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 3.8292 -0.8500 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -0.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 9 4 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (20023) 20023 > (20023) Linda Jacob > (20023) 20023 > (20023) 1.050000000000000e-001 > (20023) ortho-Xylene selenocyanate $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.2375 -0.8125 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -0.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4011 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 2 3 3 0 0 0 0 6 7 1 0 0 0 0 9 4 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 10 12 1 0 0 0 0 M END > (20024) 20024 > (20024) Linda Jacob > (20024) 20024 > (20024) 1.200000000000000e-001 > (20024) meta-Xylene selenocyanate $$$$ -ISIS- 11220416162D 24 28 0 0 0 0 0 0 0 0999 V2000 4.5994 -4.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -3.5979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 -4.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 -4.8417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.4652 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4599 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -6.0709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -5.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -4.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -6.0708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3208 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 -3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -3.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -3.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -4.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 -4.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -7.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -8.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -8.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -7.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M END > (20025) 20025 > (20025) C. G. Dave > (20025) 20025 > (20025) 5.000000000000000e-002 > (20025) 3a $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 6.2036 -5.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -4.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 -4.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -5.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0694 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -6.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -6.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -6.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -5.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -6.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -6.6750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0542 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -4.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -3.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -4.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -5.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -7.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -8.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 -9.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -8.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 -7.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 -9.9708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 M END > (20026) 20026 > (20026) C. G. Dave > (20026) 20026 > (20026) 5.000000000000000e-002 > (20026) 3b $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 7.7494 -5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7518 -5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -5.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -5.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -6.2583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6152 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -7.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -7.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -7.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -7.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -7.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4708 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -4.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -4.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -8.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -9.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -9.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -9.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -10.7833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 M END > (20027) 20027 > (20027) C. G. Dave > (20027) 20027 > (20027) 5.000000000000000e-002 > (20027) 3c $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 7.7494 -5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7518 -5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -5.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -5.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -6.2583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6152 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -7.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -7.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -7.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -7.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -7.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4708 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -4.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -4.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -8.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -9.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -9.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -9.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -10.7833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -9.9458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 12 7 1 0 0 0 0 21 26 1 0 0 0 0 M END > (20028) 20028 > (20028) C. G. Dave > (20028) 20028 > (20028) 5.000000000000000e-002 > (20028) 3d $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 7.7494 -5.8438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7518 -5.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -5.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -5.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -6.2583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6152 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -7.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3190 -7.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0340 -7.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 -6.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 -7.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -7.4875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4708 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -4.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -4.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -5.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -6.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -8.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -8.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -9.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -9.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -9.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -8.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 5 1 1 0 0 0 0 12 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 M END > (20029) 20029 > (20029) C. G. Dave > (20029) 20029 > (20029) 5.000000000000000e-002 > (20029) 3e $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 9.6286 -4.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -4.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 -4.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9195 -5.3083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4944 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1982 -6.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -6.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 -6.5375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3500 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -7.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -8.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -9.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 -7.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -9.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 5 1 1 0 0 0 0 12 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 6 10 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > (20030) 20030 > (20030) C. G. Dave > (20030) 20030 > (20030) 5.000000000000000e-002 > (20030) 3f $$$$ -ISIS- 11220416162D 27 31 0 0 0 0 0 0 0 0999 V2000 9.6286 -4.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -4.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 -4.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9195 -5.3083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4944 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1982 -6.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -6.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 -6.5375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3500 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -7.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -8.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -9.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 -7.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -9.8333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 5 1 1 0 0 0 0 12 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 6 10 1 0 0 0 0 24 27 1 0 0 0 0 M END > (20031) 20031 > (20031) C. G. Dave > (20031) 20031 > (20031) 5.000000000000000e-002 > (20031) 3g $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 9.6286 -4.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -4.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 -4.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9195 -5.3083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4944 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1982 -6.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -6.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 -6.5375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3500 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -7.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -8.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -9.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 -7.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -9.8333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -8.9958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 5 1 1 0 0 0 0 12 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 6 10 1 0 0 0 0 24 27 1 0 0 0 0 23 28 1 0 0 0 0 M END > (20032) 20032 > (20032) C. G. Dave > (20032) 20032 > (20032) 5.000000000000000e-002 > (20032) 3h $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 9.6286 -4.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -4.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2070 -4.0646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9195 -5.3083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4944 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 -6.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1982 -6.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9131 -6.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0695 -5.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -6.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 -6.5375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3500 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -4.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9171 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -5.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -7.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -7.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -8.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -9.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4793 -8.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 -7.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.8292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 M END > (20033) 20033 > (20033) C. G. Dave > (20033) 20033 > (20033) 5.000000000000000e-002 > (20033) 3i $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 9.3536 -4.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3560 -4.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -4.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 -5.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2194 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -6.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6381 -6.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0750 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2043 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -9.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 12 7 1 0 0 0 0 22 26 1 0 0 0 0 M END > (20034) 20034 > (20034) C. G. Dave > (20034) 20034 > (20034) 5.000000000000000e-002 > (20034) 3j $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 9.3536 -4.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3560 -4.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -4.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 -5.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2194 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -6.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6381 -6.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0750 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2043 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -9.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 12 7 1 0 0 0 0 22 26 1 0 0 0 0 M END > (20035) 20035 > (20035) C. G. Dave > (20035) 20035 > (20035) 5.000000000000000e-002 > (20035) 3k $$$$ -ISIS- 11220416162D 27 31 0 0 0 0 0 0 0 0999 V2000 9.3536 -4.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3560 -4.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 -4.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -4.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6445 -5.3000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2194 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 -6.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6381 -6.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0750 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2043 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -8.9875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -9.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 12 7 1 0 0 0 0 21 26 1 0 0 0 0 6 10 1 0 0 0 0 22 27 1 0 0 0 0 M END > (20036) 20036 > (20036) C. G. Dave > (20036) 20036 > (20036) 5.000000000000000e-002 > (20036) 3l $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 8.6911 -4.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 -4.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6610 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 -5.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -6.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6167 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -4.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -7.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -8.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -8.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -9.1917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 M END > (20037) 20037 > (20037) C. G. Dave > (20037) 20037 > (20037) 5.000000000000000e-002 > (20037) 5a $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 8.6911 -4.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 -4.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6610 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 -5.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -6.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6167 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -4.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -7.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -8.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -8.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 1 0 0 0 0 M END > (20038) 20038 > (20038) C. G. Dave > (20038) 20038 > (20038) 5.000000000000000e-002 > (20038) 5b $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 8.6911 -4.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 -4.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6610 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 -5.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -6.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6167 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -4.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -7.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -8.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -8.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -9.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -10.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 12 7 1 0 0 0 0 22 26 1 0 0 0 0 6 10 1 0 0 0 0 25 27 1 0 0 0 0 10 13 1 0 0 0 0 26 28 1 0 0 0 0 M END > (20039) 20039 > (20039) C. G. Dave > (20039) 20039 > (20039) 5.000000000000000e-002 > (20039) 5c $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 8.6911 -4.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 -4.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6610 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 -5.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -6.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6167 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -4.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -7.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -8.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -8.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.2708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 M END > (20040) 20040 > (20040) C. G. Dave > (20040) 20040 > (20040) 5.000000000000000e-002 > (20040) 5d $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 8.6911 -4.4896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -3.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -3.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0153 -4.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6610 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 -5.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3315 -6.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0090 -5.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 -4.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -6.0542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6167 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -3.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -4.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 -4.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -7.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -8.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -8.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -8.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -7.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -9.1917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.2708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 7 1 0 0 0 0 6 10 1 0 0 0 0 10 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 5 1 0 0 0 0 12 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 2 0 0 0 0 5 1 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > (20041) 20041 > (20041) C. G. Dave > (20041) 20041 > (20041) 5.000000000000000e-002 > (20041) 5e $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 4.4911 -3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -3.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2000 -3.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -1.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -3.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -1.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 -0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -2.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -5.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -5.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 -6.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -5.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -5.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -7.1500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 9 2 0 0 0 0 5 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 M END > (20042) 20042 > (20042) C. G. Dave > (20042) 20042 > (20042) 5.000000000000000e-002 > (20042) 6a $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 5.8702 -6.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5792 -6.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -4.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 9 2 0 0 0 0 5 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 1 6 1 0 0 0 0 25 26 1 0 0 0 0 M END > (20043) 20043 > (20043) C. G. Dave > (20043) 20043 > (20043) 5.000000000000000e-002 > (20043) 6b $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 5.8702 -6.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5792 -6.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -4.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -9.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -10.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 9 2 0 0 0 0 5 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 1 6 1 0 0 0 0 25 26 1 0 0 0 0 3 13 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > (20044) 20044 > (20044) C. G. Dave > (20044) 20044 > (20044) 5.000000000000000e-002 > (20044) 6c $$$$ -ISIS- 11220416162D 25 27 0 0 0 0 0 0 0 0999 V2000 5.8702 -6.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5792 -6.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -4.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 9 2 0 0 0 0 5 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 M END > (20045) 20045 > (20045) C. G. Dave > (20045) 20045 > (20045) 5.000000000000000e-002 > (20045) 6d $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 5.8702 -6.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5792 -6.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -4.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9417 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6542 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -3.6250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -9.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 13 1 0 0 0 0 13 14 2 0 0 0 0 2 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 3 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 9 2 0 0 0 0 5 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 1 6 1 0 0 0 0 22 26 1 0 0 0 0 M END > (20046) 20046 > (20046) C. G. Dave > (20046) 20046 > (20046) 5.000000000000000e-002 > (20046) 6e $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 4.2444 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -4.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 -4.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -3.5243 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9547 -3.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -3.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -4.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -4.7583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9500 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -3.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -2.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -6.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -7.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -6.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -5.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -8.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 6 1 1 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 9 2 1 0 0 0 0 11 19 2 0 0 0 0 1 7 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 2 0 0 0 0 6 10 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 11 1 0 0 0 0 9 11 1 0 0 0 0 21 24 1 0 0 0 0 M END > (20047) 20047 > (20047) C. G. Dave > (20047) 20047 > (20047) 5.000000000000000e-002 > (20047) 7a $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 6.6360 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 -6.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -6.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0548 -6.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 -5.2952 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3464 -4.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -5.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -6.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -6.5292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.3417 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -7.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8792 -5.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 -4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 -3.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 -4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -5.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -7.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 -8.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 -9.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6209 -8.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 -7.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -3.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 12 1 0 0 0 0 6 1 1 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 9 2 1 0 0 0 0 11 19 2 0 0 0 0 1 7 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 2 0 0 0 0 6 10 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 11 1 0 0 0 0 9 11 1 0 0 0 0 16 24 1 0 0 0 0 5 6 1 0 0 0 0 24 25 1 0 0 0 0 M END > (20048) 20048 > (20048) C. G. Dave > (20048) 20048 > (20048) 5.000000000000000e-002 > (20048) 7b $$$$ -ISIS- 11220416162D 27 30 0 0 0 0 0 0 0 0999 V2000 7.3235 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -5.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -5.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -5.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 -4.7077 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0214 -4.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 -5.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -5.9167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0167 -3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -3.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -4.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -7.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 -8.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -7.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 -7.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -3.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -9.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -9.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 9 2 1 0 0 0 0 11 19 2 0 0 0 0 1 7 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 2 0 0 0 0 6 10 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 11 1 0 0 0 0 9 11 1 0 0 0 0 16 24 1 0 0 0 0 5 6 1 0 0 0 0 21 25 1 0 0 0 0 7 12 1 0 0 0 0 24 26 1 0 0 0 0 6 1 1 0 0 0 0 25 27 1 0 0 0 0 M END > (20049) 20049 > (20049) C. G. Dave > (20049) 20049 > (20049) 5.000000000000000e-002 > (20049) 7c $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 7.3235 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -5.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -5.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -5.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 -4.7077 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0214 -4.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 -5.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -5.9167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0167 -3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -3.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -4.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -7.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 -8.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -7.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 -7.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -3.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 9 2 1 0 0 0 0 11 19 2 0 0 0 0 1 7 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 2 0 0 0 0 6 10 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 11 1 0 0 0 0 9 11 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 6 1 1 0 0 0 0 16 24 1 0 0 0 0 M END > (20050) 20050 > (20050) C. G. Dave > (20050) 20050 > (20050) 5.000000000000000e-002 > (20050) 7d $$$$ -ISIS- 11220416162D 25 28 0 0 0 0 0 0 0 0999 V2000 7.3235 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 -5.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -5.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -5.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 -4.7077 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0214 -4.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 -5.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -5.9167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.0167 -3.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -4.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5250 -4.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -3.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -3.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -4.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 -4.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 -7.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -7.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 -8.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3126 -7.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3164 -7.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -3.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -9.1625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 12 1 0 0 0 0 9 2 1 0 0 0 0 11 19 2 0 0 0 0 1 7 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 20 21 2 0 0 0 0 6 10 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 23 11 1 0 0 0 0 9 11 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 6 1 1 0 0 0 0 16 24 1 0 0 0 0 5 13 1 0 0 0 0 21 25 1 0 0 0 0 M END > (20051) 20051 > (20051) C. G. Dave > (20051) 20051 > (20051) 5.000000000000000e-002 > (20051) 7e $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 3.3236 -2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -3.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -2.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 M END > (20052) 20052 > (20052) Ramiro Quintanilla-Licea > (20052) 53 > (20052) 20052 > (20052) 5.000000000000000e-001 > (20052) Molecules 2002, 7, 662-673 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 4.6833 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -3.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -3.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -3.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -2.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 -3.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 -3.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -3.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0583 -2.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 4 8 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 11 1 1 0 0 0 0 M END > (20053) 20053 > (20053) Ramiro Quintanilla-Licea > (20053) 265-270 > (20053) 20053 > (20053) 5.000000000000000e-001 > (20053) Molecules 2002, 7, 662-673 $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 1.8750 0.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2016 0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 0.0716 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2833 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6792 0.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3917 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 1 6 1 0 0 0 0 12 13 1 0 0 0 0 10 14 1 0 0 0 0 1 7 1 0 0 0 0 11 15 1 0 0 0 0 1 2 1 0 0 0 0 11 16 1 0 0 0 0 2 8 1 0 0 0 0 12 17 2 0 0 0 0 M END > (20054) 20054 > (20054) Joaquín Altarejos > (20054) liquid > (20054) 20054 > (20054) 3.800000000000000e-001 > (20054) JCM-H > (20054) Molbank, 2004, M393 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 1.5844 -0.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -1.4079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1128 -2.2002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9332 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -1.4701 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0736 -1.4043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1796 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -2.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -1.0500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6458 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -2.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3 1 0 0 0 0 3 4 1 0 0 0 0 6 9 1 0 0 0 0 4 5 1 0 0 0 0 6 10 1 0 0 0 0 5 1 1 0 0 0 0 2 11 1 0 0 0 0 2 6 1 0 0 0 0 5 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 13 15 1 0 0 0 0 6 7 1 0 0 0 0 12 16 1 0 0 0 0 7 8 1 0 0 0 0 12 17 1 0 0 0 0 M END > (20055) 20055 > (20055) Joaquín Altarejos > (20055) liquid > (20055) 20055 > (20055) 5.040000000000000e-001 > (20055) JCM-I > (20055) Molbank, 2004, M393 $$$$ -ISIS- 11220416162D 7 6 0 0 0 0 0 0 0 0999 V2000 0.6167 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -2.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -3.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.4792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 2 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 M END > (20056) 20056 > (20056) Joaquín Altarejos > (20056) liquid > (20056) 20056 > (20056) 5.000000000000000e-001 > (20056) JCM-J > (20056) Molbank 2004, M387 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3750 -2.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1811 -2.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.3625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3333 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 -1.7750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 7 1 1 0 0 0 0 1 2 1 0 0 0 0 7 9 1 0 0 0 0 3 4 1 0 0 0 0 1 10 1 0 0 0 0 M END > (20057) 20057 > (20057) Joaquín Altarejos > (20057) liquid > (20057) 20057 > (20057) 5.000000000000000e-001 > (20057) JCM-K > (20057) Molbank 2004, M387 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7458 -1.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0724 -2.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -2.2034 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3542 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 M END > (20058) 20058 > (20058) Joaquín Altarejos > (20058) liquid > (20058) 20058 > (20058) 5.000000000000000e-001 > (20058) JCM-L > (20058) Molbank 2004, M388 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 0.8708 -2.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1974 -2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 -2.6409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5208 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 2 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 12 15 2 0 0 0 0 M END > (20059) 20059 > (20059) Joaquín Altarejos > (20059) liquid > (20059) 20059 > (20059) 5.000000000000000e-001 > (20059) JCM-M > (20059) Molbank 2004, M388 $$$$ -ISIS- 11220416162D 20 20 0 0 0 0 0 0 0 0999 V2000 0.9958 -1.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3224 -2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 -2.3909 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4792 -2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5125 -2.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5125 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 -1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 2 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 11 15 1 0 0 0 0 1 2 1 0 0 0 0 11 16 1 0 0 0 0 1 8 1 0 0 0 0 12 17 1 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 5 9 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 M END > (20060) 20060 > (20060) Joaquín Altarejos > (20060) liquid > (20060) 20060 > (20060) 1.040000000000000e-001 > (20060) JCM-N $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0833 -0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.6875 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 0.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.2167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0792 0.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7708 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 0.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0875 0.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4333 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 12 18 1 1 0 0 0 15 18 1 1 0 0 0 13 19 1 0 0 0 0 12 13 1 0 0 0 0 20 13 1 1 0 0 0 13 14 1 0 0 0 0 1 16 1 1 0 0 0 M END > (20061) 20061 > (20061) Joaquín Altarejos > (20061) 101.2-104.3 > (20061) 20061 > (20061) 5.100000000000000e-001 > (20061) JCM-O > (20061) Molbank 2004, M389 $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 1.3083 -2.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6349 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -3.3284 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0833 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -2.9125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8250 -3.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8250 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -2.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2500 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -4.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6755 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3875 -2.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 -1.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 -2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 12 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 1 8 1 0 0 0 0 16 17 1 0 0 0 0 3 4 1 0 0 0 0 16 18 2 0 0 0 0 5 9 1 0 0 0 0 17 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 23 17 1 0 0 0 0 2 3 2 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 M END > (20062) 20062 > (20062) Joaquín Altarejos > (20062) liquid > (20062) 20062 > (20062) 1.000000000000000e-001 > (20062) JCM-P $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 3.2917 -5.6167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5833 -5.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2792 -6.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -6.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5958 -6.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9417 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -6.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -6.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -6.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -6.4792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 5.2292 -5.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -7.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -7.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -7.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 -6.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 -5.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -5.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5625 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 5 11 1 1 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 6 1 1 0 0 0 0 12 14 2 0 0 0 0 1 7 1 0 0 0 0 12 15 1 0 0 0 0 7 4 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 2 8 1 0 0 0 0 17 18 2 0 0 0 0 1 2 1 0 0 0 0 18 19 1 0 0 0 0 2 9 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 3 1 0 0 0 0 18 21 1 0 0 0 0 M END > (20063) 20063 > (20063) Joaquín Altarejos > (20063) 110.5-113.5 > (20063) 20063 > (20063) 4.900000000000000e-001 > (20063) JCM-Q $$$$ -ISIS- 11220416162D 8 7 0 0 0 0 0 0 0 0999 V2000 1.5833 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -1.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0083 -1.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7208 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 8 2 0 0 0 0 M END > (20064) 20064 > (20064) Joaquín Altarejos > (20064) liquid > (20064) 20064 > (20064) 2.300000000000000e-001 > (20064) JCM-R $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 0.2152 -1.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -2.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -3.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -2.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -1.4875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3500 -0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -3.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -3.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (20065) 20065 > (20065) Joaquín Altarejos > (20065) liquid > (20065) 20065 > (20065) 5.200000000000000e-001 > (20065) JCM-S $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 1.4667 0.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4667 -0.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1814 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 0.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1814 0.6106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0375 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -1.0458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7537 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 1.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3208 1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 12 1 1 0 0 0 5 6 1 0 0 0 0 6 13 1 1 0 0 0 7 8 1 0 0 0 0 5 14 1 1 0 0 0 13 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 1 6 1 0 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 17 18 1 0 0 0 0 7 10 1 0 0 0 0 16 19 1 1 0 0 0 8 9 1 0 0 0 0 18 20 1 0 0 0 0 9 2 1 0 0 0 0 20 21 1 0 0 0 0 1 10 1 0 0 0 0 18 22 2 0 0 0 0 3 4 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 5 24 1 6 0 0 0 M END > (20066) 20066 > (20066) Joaquín Altarejos > (20066) 68.3-71.3 > (20066) 20066 > (20066) 2.100000000000000e-001 > (20066) JCM-T $$$$ -ISIS- 11220416162D 21 21 0 0 0 0 0 0 0 0999 V2000 2.1500 -5.2500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4766 -5.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -5.7367 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7583 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -5.7333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9542 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -5.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0917 -5.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -5.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -6.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -6.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -4.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 10 11 1 0 0 0 0 2 3 2 0 0 0 0 11 12 1 0 0 0 0 2 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 7 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 10 16 1 0 0 0 0 1 8 1 0 0 0 0 12 17 2 0 0 0 0 3 4 1 0 0 0 0 14 18 2 0 0 0 0 5 9 1 0 0 0 0 15 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 13 21 1 0 0 0 0 M END > (20067) 20067 > (20067) Joaquín Altarejos > (20067) 131.0-132.8 > (20067) 20067 > (20067) 3.400000000000000e-001 > (20067) JCM-U $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 3.5861 -3.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 -4.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 -5.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 -4.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -3.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -3.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -5.9473 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5890 -6.3597 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0179 -6.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 3 8 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > (20068) 20068 > (20068) Mohammad Ali Zolfigol > (20068) 110-113 > (20068) 20068 > (20068) 5.000000000000000e-001 > (20068) 3 > (20068) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 4.3652 -5.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 -5.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -6.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -5.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -5.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -4.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0708 -3.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -4.7081 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2226 -5.1179 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5035 -3.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 8 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > (20069) 20069 > (20069) Mohammad Ali Zolfigol > (20069) 44-45 > (20069) 20069 > (20069) 5.000000000000000e-001 > (20069) 4 > (20069) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 4.3944 -4.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -5.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -5.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -5.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -4.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 -3.8956 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2518 -4.3054 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5326 -3.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -6.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 8 1 9 -1 M END > (20070) 20070 > (20070) Mohammad Ali Zolfigol > (20070) 20070 > (20070) 5.000000000000000e-001 > (20070) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 4.4194 -5.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4182 -6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -6.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 -6.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -5.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -5.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 -5.2206 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2768 -5.6304 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5576 -4.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -8.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -8.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 9 1 0 0 0 0 8 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > (20071) 20071 > (20071) Mohammad Ali Zolfigol > (20071) 122-124 > (20071) 20071 > (20071) 5.000000000000000e-001 > (20071) 5h > (20071) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 3.4902 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -6.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -6.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -6.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -5.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -5.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -4.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -5.1747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3476 -5.5845 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6285 -4.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -7.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -7.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -7.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > (20072) 20072 > (20072) Mohammad Ali Zolfigol > (20072) 20072 > (20072) 5.000000000000000e-001 > (20072) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5236 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -3.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -4.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -2.4872 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3809 -2.8970 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6618 -1.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -5.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 5 8 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 3 0 0 0 0 M CHG 2 8 1 9 -1 M END > (20073) 20073 > (20073) Mohammad Ali Zolfigol > (20073) 140-142 > (20073) 20073 > (20073) 5.000000000000000e-001 > (20073) 5d > (20073) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 0.7753 -3.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -4.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -5.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -5.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -4.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -3.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 -5.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -5.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 -4.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -3.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 -3.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -2.8736 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2799 -2.8683 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0378 -2.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 2 13 1 0 0 0 0 1 2 2 0 0 0 0 10 14 1 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 11 15 1 0 0 0 0 M CHG 2 15 1 16 -1 M END > (20074) 20074 > (20074) Mohammad Ali Zolfigol > (20074) 180-184 > (20074) 20074 > (20074) 5.000000000000000e-001 > (20074) 5k > (20074) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1603 -1.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4446 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -2.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -3.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -1.0149 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3098 -1.4317 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5914 -0.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 6 9 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > (20075) 20075 > (20075) Mohammad Ali Zolfigol > (20075) 73 > (20075) 20075 > (20075) 5.000000000000000e-001 > (20075) 5a > (20075) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 3.4253 -2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -4.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -2.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -3.4958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.0667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4325 -1.3544 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1913 -2.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 5 8 1 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 9 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > (20076) 20076 > (20076) Mohammad Ali Zolfigol > (20076) 89 > (20076) 20076 > (20076) 5.000000000000000e-001 > (20076) 5b > (20076) Molecules 2002, 7, 734-742 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 3.4375 -5.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0251 -5.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -5.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 -4.6707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6296 -4.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -4.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0958 -5.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -5.5958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0958 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 -5.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6414 -5.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 -4.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2815 -6.6808 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7010 -7.2670 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0794 -6.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 15 19 1 0 0 0 0 M CHG 2 19 1 20 -1 M END > (20077) 20077 > (20077) Mohammad Ali Zolfigol > (20077) 20077 > (20077) 5.000000000000000e-001 > (20077) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 20 23 0 0 0 0 0 0 0 0999 V2000 4.4625 -5.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0501 -5.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -5.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -5.2165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6546 -5.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1208 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1208 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6664 -5.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4459 -5.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -4.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2542 -6.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 16 19 1 0 0 0 0 7 8 1 0 0 0 0 19 20 3 0 0 0 0 M END > (20078) 20078 > (20078) Mohammad Ali Zolfigol > (20078) 20078 > (20078) 2.500000000000000e-001 > (20078) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 19 22 0 0 0 0 0 0 0 0999 V2000 4.4625 -5.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0501 -5.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -5.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -5.2165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6546 -5.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1208 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1208 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6664 -5.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4459 -5.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -4.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -6.0542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 16 19 1 0 0 0 0 M END > (20079) 20079 > (20079) Mohammad Ali Zolfigol > (20079) 20079 > (20079) 2.500000000000000e-001 > (20079) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 19 22 0 0 0 0 0 0 0 0999 V2000 4.4625 -5.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0501 -5.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -5.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -5.2165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6546 -5.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1208 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1208 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6664 -5.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4459 -5.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -4.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -6.0542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 16 19 1 0 0 0 0 M END > (20080) 20080 > (20080) Mohammad Ali Zolfigol > (20080) 20080 > (20080) 5.000000000000000e-001 > (20080) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 3.9500 -6.2583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5501 -6.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 -6.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 -5.6915 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1671 -5.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -5.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5833 -6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -6.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6000 -6.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -5.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 -6.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6501 -6.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 -6.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -5.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2066 -5.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0589 -6.5416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2818 -7.3537 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.6509 -5.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 16 19 1 0 0 0 0 4 22 1 0 0 0 0 M CHG 2 19 1 20 -1 M END > (20081) 20081 > (20081) Mohammad Ali Zolfigol > (20081) 20081 > (20081) 5.000000000000000e-001 > (20081) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 3.9583 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4759 -4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 -3.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 -3.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -2.8087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -4.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -4.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -3.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -2.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -2.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 -3.5055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2452 -2.7923 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2495 -4.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 11 12 1 0 0 0 0 8 1 1 0 0 0 0 M CHG 2 12 1 13 -1 M END > (20082) 20082 > (20082) Mohammad Ali Zolfigol > (20082) 20082 > (20082) 5.000000000000000e-001 > (20082) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 4.4625 -5.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0501 -5.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -5.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -5.2165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6546 -5.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -5.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1208 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1208 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0792 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2936 -6.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6664 -5.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4459 -5.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 -4.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4672 -6.0499 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6860 -6.8454 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0467 -5.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 16 19 1 0 0 0 0 M CHG 2 19 1 20 -1 M END > (20083) 20083 > (20083) Mohammad Ali Zolfigol > (20083) 20083 > (20083) 1.000000000000000e+000 > (20083) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 19 22 0 0 0 0 0 0 0 0999 V2000 1.5292 -0.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1334 0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 0.4960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7504 0.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1500 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1750 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -0.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7982 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 16 19 1 0 0 0 0 M END > (20084) 20084 > (20084) Mohammad Ali Zolfigol > (20084) 20084 > (20084) 1.000000000000000e+000 > (20084) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 1.5167 -0.0708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1209 0.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -0.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 0.4960 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7421 0.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 0.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1417 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1708 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -0.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1667 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8331 -0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -0.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -2.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 1 7 1 0 0 0 0 7 12 1 0 0 0 0 12 10 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 6 1 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 M END > (20085) 20085 > (20085) Mohammad Ali Zolfigol > (20085) 20085 > (20085) 1.000000000000000e+000 > (20085) Molecules 2002, 7, 751-755 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 6.5509 -2.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2705 -2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -2.7391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1375 -2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5761 -1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2972 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0204 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0181 -2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2964 -2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7375 -1.0750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7383 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4641 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4625 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -2.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5219 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -3.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8122 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -3.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 -2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -3.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -3.0653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -4.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 3 4 1 1 0 0 0 9 10 1 0 0 0 0 4 5 1 1 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 16 5 1 1 0 0 0 9 12 1 0 0 0 0 16 20 1 0 0 0 0 16 19 1 0 0 0 0 19 18 1 0 0 0 0 18 21 2 0 0 0 0 21 24 1 0 0 0 0 18 17 1 0 0 0 0 23 22 1 0 0 0 0 22 17 2 0 0 0 0 24 23 2 0 0 0 0 17 20 1 0 0 0 0 12 13 1 0 0 0 0 3 6 1 0 0 0 0 12 14 1 0 0 0 0 16 1 1 0 0 0 0 12 15 1 0 0 0 0 6 7 2 0 0 0 0 23 25 1 0 0 0 0 1 2 1 0 0 0 0 25 26 1 0 0 0 0 7 8 1 0 0 0 0 25 27 2 0 0 0 0 3 2 1 0 0 0 0 26 28 1 0 0 0 0 M END > (20086) 20086 > (20086) Shu-Kun Lin > (20086) 118-118.5 > (20086) 20086 > (20086) 1.100000000000000e-001 > (20086) Lin18/1 $$$$ -ISIS- 11220416162D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.1089 -0.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -1.3725 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5783 -1.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -0.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -4.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -4.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -3.6333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5845 -3.7927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -4.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -5.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 -5.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 -4.8965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -6.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -2.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -2.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -2.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -2.5083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5583 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 2 0 0 0 0 15 11 1 0 0 0 0 1 2 2 0 0 0 0 12 16 1 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 3 4 1 0 0 0 0 17 18 1 0 0 0 0 7 9 2 0 0 0 0 17 19 2 0 0 0 0 4 5 2 0 0 0 0 18 20 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 5 7 1 0 0 0 0 22 27 1 0 0 0 0 11 12 2 0 0 0 0 27 28 1 0 0 0 0 28 3 1 0 0 0 0 13 14 1 0 0 0 0 27 29 1 0 0 0 0 29 13 1 0 0 0 0 M END > (20087) 20087 > (20087) Taibi Ben-Hadda > (20087) 124-126 > (20087) 20087 > (20087) 1.000000000000000e-001 > (20087) 2 > (20087) Molecules 2002, 7, 690-696 $$$$ -ISIS- 11220416162D 40 44 0 0 0 0 0 0 0 0999 V2000 0.5125 -3.0208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2744 -3.2876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -4.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -4.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -3.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -1.0750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8045 -0.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 -4.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8777 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7479 -3.4886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -3.3583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9352 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -1.6625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6878 -1.4307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -2.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -2.2250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6000 -2.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -2.2208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6417 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20 16 1 0 0 0 0 10 6 2 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 7 8 2 0 0 0 0 2 3 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 1 2 1 0 0 0 0 22 27 1 0 0 0 0 11 12 2 0 0 0 0 27 28 1 0 0 0 0 28 15 1 0 0 0 0 13 14 2 0 0 0 0 27 29 1 0 0 0 0 29 18 1 0 0 0 0 14 15 1 0 0 0 0 17 30 1 0 0 0 0 15 11 1 0 0 0 0 20 31 1 0 0 0 0 17 18 1 0 0 0 0 11 32 1 0 0 0 0 3 4 1 0 0 0 0 13 33 1 0 0 0 0 4 5 2 0 0 0 0 25 34 1 0 0 0 0 6 7 1 0 0 0 0 34 35 1 0 0 0 0 35 9 1 0 0 0 0 8 9 1 0 0 0 0 34 36 1 0 0 0 0 36 1 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 16 17 2 0 0 0 0 7 38 1 0 0 0 0 18 19 1 0 0 0 0 3 39 1 0 0 0 0 19 20 2 0 0 0 0 5 40 1 0 0 0 0 M END > (20088) 20088 > (20088) Taibi Ben-Hadda > (20088) 174-176 > (20088) 20088 > (20088) 1.550000000000000e-001 > (20088) 4 > (20088) Molecules 2003, 8, 269-274 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 0.1794 -1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -2.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -2.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -2.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8703 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -1.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -4.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -3.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 -0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 6 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 8 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 15 17 2 0 0 0 0 13 18 2 0 0 0 0 M END > (20089) 20089 > (20089) Taibi Ben-Hadda > (20089) 20089 > (20089) 1.230000000000000e-001 > (20089) 1 > (20089) Molecules 2002, 7, 628-640 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 3.4544 -1.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -2.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -3.3549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 -3.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7525 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -2.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 -1.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -1.9195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -4.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -4.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5208 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 6 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 8 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 15 17 2 0 0 0 0 13 18 2 0 0 0 0 8 9 1 0 0 0 0 14 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 16 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 M END > (20090) 20090 > (20090) Taibi Ben-Hadda > (20090) 89-90 > (20090) 20090 > (20090) 3.000000000000000e-002 > (20090) 2b > (20090) Molecules 2002, 7, 628-640 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 0.1211 -1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 -1.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -1.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -1.8143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2214 -1.1018 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8059 -0.3877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9860 -0.3910 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2125 0.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -1.1000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -2.3958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -3.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -2.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 4 0 0 0 1 2 2 0 0 0 0 10 14 1 4 0 0 0 4 7 1 0 0 0 0 9 15 1 4 0 0 0 3 4 2 0 0 0 0 8 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 12 18 1 0 0 0 0 8 9 1 0 0 0 0 16 19 2 0 0 0 0 4 5 1 0 0 0 0 17 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 M END > (20091) 20091 > (20091) Taibi Ben-Hadda > (20091) 104-106 > (20091) 20091 > (20091) 1.430000000000000e-001 > (20091) 3b > (20091) Molecules 2002, 7, 628-640 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 4.9836 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 -1.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -1.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6030 -1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3878 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 -1.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6347 -1.9143 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0422 -1.2102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6309 -0.5002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8193 -0.5035 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.0333 0.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -1.2083 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.2125 -2.4875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -3.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -2.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -4.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0083 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 4 0 0 0 1 2 2 0 0 0 0 10 14 1 4 0 0 0 4 7 1 0 0 0 0 9 15 1 4 0 0 0 3 4 2 0 0 0 0 8 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 12 18 1 0 0 0 0 8 9 1 0 0 0 0 16 19 2 0 0 0 0 4 5 1 0 0 0 0 17 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 20 22 1 0 0 0 0 M END > (20092) 20092 > (20092) Taibi Ben-Hadda > (20092) 97-99 > (20092) 20092 > (20092) 8.300000000000001e-001 > (20092) 4c > (20092) Molecules 2002, 7, 628-640 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 1.3461 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -1.5332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -1.5393 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4047 -0.8352 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9934 -0.1252 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1818 -0.1285 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3958 0.5833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -0.8333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -2.1125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -3.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4125 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -4.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 4 0 0 0 1 2 2 0 0 0 0 10 14 1 4 0 0 0 4 7 1 0 0 0 0 9 15 1 4 0 0 0 3 4 2 0 0 0 0 8 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 5 18 1 0 0 0 0 12 18 1 0 0 0 0 8 9 1 0 0 0 0 16 19 2 0 0 0 0 4 5 1 0 0 0 0 17 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 20 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 M END > (20093) 20093 > (20093) Taibi Ben-Hadda > (20093) 96-97 > (20093) 20093 > (20093) 1.100000000000000e-001 > (20093) 4d > (20093) Molecules 2002, 7, 628-640 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 3.6194 -2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -3.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -1.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -1.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -0.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -4.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 -5.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4765 -5.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -4.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 0.7167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -5.9375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 9 13 2 0 0 0 0 4 7 1 0 0 0 0 13 14 1 0 0 0 0 4 1 2 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 7 9 1 0 0 0 0 12 18 2 0 0 0 0 1 5 1 0 0 0 0 18 19 1 0 0 0 0 3 10 1 0 0 0 0 19 20 2 0 0 0 0 2 3 2 0 0 0 0 20 21 1 0 0 0 0 10 11 2 0 0 0 0 21 22 2 0 0 0 0 22 12 1 0 0 0 0 2 6 1 0 0 0 0 15 23 1 0 0 0 0 10 12 1 0 0 0 0 20 24 1 0 0 0 0 M END > (20094) 20094 > (20094) Taibi Ben-Hadda > (20094) 20094 > (20094) 1.760000000000000e-001 > (20094) 4 > (20094) Molecules 2002, 7, 641-656 $$$$ -ISIS- 11220416162D 42 46 0 0 0 0 0 0 0 0999 V2000 0.7159 -3.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 -3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -5.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7185 -4.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -1.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3333 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5687 -1.7486 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1604 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 -1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -0.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -2.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 -2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0483 -1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6300 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8750 -1.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7042 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4625 -2.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -3.3684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -5.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -6.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -8.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -7.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -7.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -7.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18 13 2 0 0 0 0 20 19 2 0 0 0 0 13 16 1 0 0 0 0 7 12 1 0 0 0 0 10 22 1 0 0 0 0 8 9 1 0 0 0 0 22 23 2 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 7 8 1 0 0 0 0 25 28 1 0 0 0 0 7 16 1 0 0 0 0 28 29 1 0 0 0 0 7 15 1 0 0 0 0 28 30 1 0 0 0 0 15 14 1 0 0 0 0 28 31 1 0 0 0 0 21 32 2 0 0 0 0 14 17 2 0 0 0 0 17 20 1 0 0 0 0 5 6 2 0 0 0 0 21 33 1 0 0 0 0 33 1 1 0 0 0 0 6 1 1 0 0 0 0 6 34 1 0 0 0 0 1 2 2 0 0 0 0 34 35 1 0 0 0 0 3 4 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 4 5 1 0 0 0 0 37 38 1 0 0 0 0 2 3 1 0 0 0 0 38 39 2 0 0 0 0 19 21 1 0 0 0 0 38 40 1 0 0 0 0 14 13 1 0 0 0 0 40 41 1 0 0 0 0 19 18 1 0 0 0 0 41 42 1 0 0 0 0 M END > (20095) 20095 > (20095) Shu-Kun Lin > (20095) 99-106 > (20095) 20095 > (20095) 1.104000000000000e+000 > (20095) Lin20/1/7 > (20095) List 2, 72 samples received on 15 September 2004 $$$$ -ISIS- 11220416162D 26 27 0 0 0 0 0 0 0 0999 V2000 2.2439 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -3.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -2.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -3.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -3.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -1.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -4.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -5.1542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2333 -0.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9458 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -5.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 13 15 1 0 0 0 0 5 4 2 0 0 0 0 11 16 1 0 0 0 0 4 1 1 0 0 0 0 16 17 2 0 0 0 0 5 10 1 0 0 0 0 16 18 1 0 0 0 0 6 7 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 15 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 0 0 0 0 20 22 1 0 0 0 0 5 6 1 0 0 0 0 20 23 1 0 0 0 0 8 11 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 12 9 2 0 0 0 0 19 26 1 0 0 0 0 M END > (20096) 20096 > (20096) Taibi Ben-Hadda > (20096) 220-222 > (20096) 20096 > (20096) 4.000000000000000e-002 > (20096) 7 > (20096) Molecules 2002, 7, 641-656 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.2770 -2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 -3.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -3.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 -1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -2.2635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8509 -3.0920 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1379 -3.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5819 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1356 -1.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -4.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -5.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -5.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -5.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -4.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 13 15 1 0 0 0 0 5 4 1 0 0 0 0 11 16 1 0 0 0 0 4 1 1 0 0 0 0 16 17 2 0 0 0 0 5 10 1 0 0 0 0 16 18 1 0 0 0 0 6 7 1 0 0 0 0 15 19 2 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 2 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 2 0 0 0 0 23 15 1 0 0 0 0 8 11 2 0 0 0 0 18 24 2 0 0 0 0 24 25 1 0 0 0 0 12 9 2 0 0 0 0 25 26 2 0 0 0 0 2 3 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 18 1 0 0 0 0 M END > (20097) 20097 > (20097) Taibi Ben-Hadda > (20097) >230 > (20097) 20097 > (20097) 1.570000000000000e-001 > (20097) 11 > (20097) Molecules 2002, 7, 641-656 $$$$ boc -ISIS- 11220416162D t-butyloxycarbonyl 50 49 0 0 0 0 0 0 0 0999 V2000 2.1292 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 1.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 0.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1303 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 1.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 2.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 2.5318 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4608 2.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 2.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 0.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -0.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 -0.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5919 -0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -0.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 -0.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0625 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 1.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 1.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 1.7538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1547 2.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 1.1208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 0.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6833 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 1.1333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4125 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 1.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 3 4 1 0 0 0 0 25 28 1 0 0 0 0 15 16 2 0 0 0 0 29 30 1 0 0 0 0 8 9 2 0 0 0 0 30 31 1 0 0 0 0 15 17 1 0 0 0 0 31 32 1 0 0 0 0 4 5 1 0 0 0 0 32 33 1 0 0 0 0 17 18 1 0 0 0 0 33 34 1 0 0 0 0 8 10 1 0 0 0 0 34 35 1 0 0 0 0 18 19 1 0 0 0 0 34 36 1 1 0 0 0 1 3 1 0 0 0 0 35 37 2 0 0 0 0 18 20 1 0 0 0 0 37 38 1 0 0 0 0 10 11 1 0 0 0 0 38 39 1 0 0 0 0 18 21 1 0 0 0 0 39 40 1 0 0 0 0 4 6 1 0 0 0 0 40 41 1 0 0 0 0 11 12 1 0 0 0 0 41 42 1 0 0 0 0 22 23 2 0 0 0 0 42 43 2 0 0 0 0 1 2 2 0 0 0 0 43 44 1 0 0 0 0 22 24 1 0 0 0 0 44 45 1 0 0 0 0 11 13 1 0 0 0 0 45 46 1 0 0 0 0 24 25 1 0 0 0 0 46 47 1 0 0 0 0 4 7 1 0 0 0 0 47 48 1 0 0 0 0 25 26 1 0 0 0 0 48 49 1 0 0 0 0 11 14 1 0 0 0 0 44 50 1 1 0 0 0 29 22 1 0 0 0 0 36 15 1 0 0 0 0 50 8 1 0 0 0 0 49 1 1 0 0 0 0 M END > (20098) 20098 > (20098) George Kokotos > (20098) 20098 > (20098) 1.000000000000000e-002 > (20098) 2b > (20098) Molecules 2002, 7, 767-776 $$$$ -ISIS- 11220416162D 28 27 0 0 0 0 0 0 0 0999 V2000 2.0792 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -6.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2292 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -6.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -6.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -6.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1833 -6.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9000 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6167 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -6.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -6.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -8.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0822 -7.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3339 -6.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0500 -6.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0495 -5.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3268 -5.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6136 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -7.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1792 -5.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -8.3750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0750 -4.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 1 15 2 0 0 0 0 6 7 1 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 1 1 0 0 0 0 8 9 1 0 0 0 0 14 20 2 0 0 0 0 3 4 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 24 14 1 0 0 0 0 4 5 2 0 0 0 0 3 25 1 1 0 0 0 11 12 1 0 0 0 0 12 26 1 1 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 M END > (20099) 20099 > (20099) George Kokotos > (20099) 20099 > (20099) 1.000000000000000e-002 > (20099) 3a > (20099) Molecules 2002, 7, 767-776 $$$$ boc -ISIS- 11220416162D t-butyloxycarbonyl 28 27 0 0 0 0 0 0 0 0999 V2000 -0.6083 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -5.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -6.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0474 -5.9708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7637 -6.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 -5.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 -5.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -6.3792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4375 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -5.9708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -7.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3708 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7792 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7379 -8.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -8.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -8.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -9.4608 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2468 -9.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -9.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 -10.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 15 1 1 0 0 0 13 16 2 0 0 0 0 8 9 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 1 3 1 0 0 0 0 19 20 1 0 0 0 0 10 11 1 0 0 0 0 20 21 1 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 22 23 2 0 0 0 0 1 2 2 0 0 0 0 22 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 1 0 0 0 0 4 7 1 0 0 0 0 25 26 1 0 0 0 0 8 14 1 0 0 0 0 25 27 1 0 0 0 0 3 4 1 0 0 0 0 25 28 1 0 0 0 0 15 22 1 0 0 0 0 14 1 1 0 0 0 0 M END > (20100) 20100 > (20100) George Kokotos > (20100) 20100 > (20100) 1.000000000000000e-002 > (20100) Molecules 2002, 7, 767-776 $$$$ boc -ISIS- 11220416162D t-butyloxycarbonyl 28 27 0 0 0 0 0 0 0 0999 V2000 1.4792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 -0.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6762 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -1.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5250 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.9458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -2.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 -3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -3.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -3.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6043 -4.4358 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3343 -4.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8000 -0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 15 1 1 0 0 0 8 9 1 0 0 0 0 16 17 2 0 0 0 0 4 5 1 0 0 0 0 16 18 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 1 3 1 0 0 0 0 19 20 1 0 0 0 0 10 11 1 0 0 0 0 19 21 1 0 0 0 0 4 6 1 0 0 0 0 19 22 1 0 0 0 0 15 16 1 0 0 0 0 14 1 1 0 0 0 0 11 12 1 0 0 0 0 13 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 1 0 0 0 0 12 13 1 0 0 0 0 24 25 1 0 0 0 0 4 7 1 0 0 0 0 25 26 1 0 0 0 0 8 14 1 0 0 0 0 26 27 1 0 0 0 0 3 4 1 0 0 0 0 27 28 1 0 0 0 0 M END > (20101) 20101 > (20101) George Kokotos > (20101) 20101 > (20101) 1.000000000000000e-002 > (20101) Molecules 2002, 7, 767-776 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 6.0125 -2.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3957 -3.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 -3.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8254 -3.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8244 -2.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -0.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -1.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -1.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3791 -3.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 6 1 0 0 0 0 4 12 2 0 0 0 0 2 6 1 0 0 0 0 5 13 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 3 4 1 0 0 0 0 16 20 1 0 0 0 0 9 10 1 0 0 0 0 19 21 1 0 0 0 0 5 1 1 0 0 0 0 20 22 1 0 0 0 0 10 11 2 0 0 0 0 21 23 1 0 0 0 0 M END > (20102) 20102 > (20102) Ahmad R. Khosropour > (20102) 20102 > (20102) 5.000000000000000e-001 > (20102) b > (20102) MCP030504 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 6.0458 -3.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -4.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -3.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8577 -2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 -2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -2.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 12 2 0 0 0 0 2 6 1 0 0 0 0 5 13 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 3 4 1 0 0 0 0 17 20 1 0 0 0 0 M END > (20103) 20103 > (20103) Ahmad R. Khosropour > (20103) 20103 > (20103) 1.000000000000000e+000 > (20103) c $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 6.0458 -3.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -4.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -3.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8577 -2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 -2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -2.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 12 2 0 0 0 0 2 6 1 0 0 0 0 5 13 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 3 4 1 0 0 0 0 17 20 1 0 0 0 0 9 10 1 0 0 0 0 15 21 1 0 0 0 0 M END > (20104) 20104 > (20104) Ahmad R. Khosropour > (20104) 20104 > (20104) 1.000000000000000e+000 > (20104) f $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 6.0458 -3.0333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 -1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 -2.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 -3.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 -4.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -3.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8577 -2.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 -2.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -2.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -4.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 6 1 0 0 0 0 4 12 2 0 0 0 0 2 6 1 0 0 0 0 5 13 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 2 3 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 3 4 1 0 0 0 0 17 20 1 0 0 0 0 9 10 1 0 0 0 0 19 21 1 0 0 0 0 5 1 1 0 0 0 0 20 22 1 0 0 0 0 10 11 2 0 0 0 0 21 23 1 0 0 0 0 M END > (20105) 20105 > (20105) Ahmad R. Khosropour > (20105) 20105 > (20105) 5.000000000000000e-001 > (20105) g $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 4.2036 -2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -2.2146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 -2.6208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1250 -1.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -3.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4923 -5.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -4.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -2.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9315 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1690 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7521 -0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9917 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 3 6 2 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 2 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 5 1 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 2 3 1 0 0 0 0 19 22 1 0 0 0 0 M END > (20106) 20106 > (20106) Ahmed Khodairy > (20106) 277 > (20106) 20106 > (20106) 5.000000000000000e-001 > (20106) 1 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 3.7569 0.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 0.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -0.5020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 0.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -1.0724 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1714 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 -2.4004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 -2.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -1.7333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -0.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 0.1708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 8 2 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 1 2 2 0 0 0 0 15 12 2 0 0 0 0 3 4 2 0 0 0 0 11 16 2 0 0 0 0 16 17 1 0 0 0 0 7 8 1 0 0 0 0 17 18 2 0 0 0 0 18 15 1 0 0 0 0 1 9 1 0 0 0 0 14 19 2 0 0 0 0 9 7 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 20 21 1 0 0 0 0 21 7 1 0 0 0 0 M END > (20107) 20107 > (20107) Ahmed Khodairy > (20107) 211 > (20107) 20107 > (20107) 5.000000000000000e-001 > (20107) 3 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.7619 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -2.2312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -2.6333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.6917 -1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -3.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -3.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -4.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -5.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -4.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -3.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -2.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 3 6 2 0 0 0 0 1 13 2 0 0 0 0 5 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 5 1 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 2 14 2 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 14 16 1 0 0 0 0 M END > (20108) 20108 > (20108) Ahmed Khodairy > (20108) 166 > (20108) 20108 > (20108) 5.000000000000000e-001 > (20108) 4 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 2.0753 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 -2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -2.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -2.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2057 -4.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 -4.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 -3.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0297 -2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 3 4 2 0 0 0 0 10 11 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 8 9 2 0 0 0 0 12 13 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 M END > (20109) 20109 > (20109) Ahmed Khodairy > (20109) 20109 > (20109) 5.000000000000000e-001 > (20109) 6 $$$$ -ISIS- 11220416162D 44 48 0 0 0 0 0 0 0 0999 V2000 2.2295 -1.5983 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7348 -1.8436 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7394 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -0.5122 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7250 -0.5083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0125 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -1.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 -0.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2196 -0.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -0.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.3083 -1.7917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7304 -2.6662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7167 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -1.7458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -0.0917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1907 -0.0973 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4531 -1.6606 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 -3.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -3.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.9250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.6375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.2167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7125 -1.0792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -2.0042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5208 -2.5833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9518 0.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -0.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 -4.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -4.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0031 -4.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 -4.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 -4.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 -4.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4305 -5.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -5.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 -5.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 -5.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7116 -5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -5.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 11 1 0 0 0 0 21 33 1 0 0 0 0 4 9 2 0 0 0 0 33 35 2 0 0 0 0 14 22 2 0 0 0 0 35 42 1 0 0 0 0 22 34 1 0 0 0 0 8 2 1 0 0 0 0 34 37 2 0 0 0 0 42 43 2 0 0 0 0 37 40 1 0 0 0 0 40 44 2 0 0 0 0 43 39 1 0 0 0 0 44 41 1 0 0 0 0 6 8 1 0 0 0 0 41 38 2 0 0 0 0 38 34 1 0 0 0 0 39 36 2 0 0 0 0 5 16 1 0 0 0 0 36 33 1 0 0 0 0 16 18 1 0 0 0 0 18 29 1 0 0 0 0 7 5 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 18 31 1 0 0 0 0 29 32 1 0 0 0 0 32 19 1 0 0 0 0 19 30 1 0 0 0 0 30 31 1 0 0 0 0 9 6 1 0 0 0 0 19 15 1 0 0 0 0 15 6 1 0 0 0 0 8 20 2 0 0 0 0 10 3 2 0 0 0 0 11 25 1 0 0 0 0 1 7 1 0 0 0 0 11 23 1 0 0 0 0 5 10 1 0 0 0 0 11 24 1 0 0 0 0 1 14 1 0 0 0 0 4 12 1 0 0 0 0 13 21 2 0 0 0 0 12 26 1 0 0 0 0 7 17 2 0 0 0 0 12 27 1 0 0 0 0 2 13 1 0 0 0 0 12 28 1 0 0 0 0 M END > (20110) 20110 > (20110) Ahmed Khodairy > (20110) 333 > (20110) 20110 > (20110) 5.000000000000000e-001 > (20110) 8 $$$$ -ISIS- 11220416162D 21 24 0 0 0 0 0 0 0 0999 V2000 7.0873 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0897 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7008 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 -2.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 -2.7417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0079 -1.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2422 -2.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 -4.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -3.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 -3.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 -4.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -2.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -3.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.1375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 3 4 2 0 0 0 0 14 15 2 0 0 0 0 4 5 1 0 0 0 0 15 16 1 0 0 0 0 16 11 2 0 0 0 0 6 9 1 0 0 0 0 10 17 2 0 0 0 0 17 14 1 0 0 0 0 7 8 1 0 0 0 0 13 18 2 0 0 0 0 8 4 1 0 0 0 0 9 19 1 0 0 0 0 3 9 1 0 0 0 0 10 11 1 0 0 0 0 6 20 2 0 0 0 0 19 21 3 0 0 0 0 M END > (20111) 20111 > (20111) Ahmed Khodairy > (20111) 311 > (20111) 20111 > (20111) 5.000000000000000e-001 > (20111) 9 $$$$ -ISIS- 11220416162D 29 32 0 0 0 0 0 0 0 0999 V2000 6.5479 -2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -3.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5549 -3.4256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -2.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -3.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -2.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 -3.4711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -3.5833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -1.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0500 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -4.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -4.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -3.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -1.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 6 7 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 2 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 2 0 0 0 0 10 6 1 0 0 0 0 19 21 1 0 0 0 0 5 1 2 0 0 0 0 21 22 1 0 0 0 0 7 8 1 0 0 0 0 22 23 1 0 0 0 0 7 12 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 24 25 2 0 0 0 0 11 3 1 0 0 0 0 24 26 1 0 0 0 0 2 12 1 0 0 0 0 26 27 1 0 0 0 0 2 3 2 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 1 29 1 0 0 0 0 M END > (20112) 20112 > (20112) Ahmed Khodairy > (20112) 133 > (20112) 20112 > (20112) 5.000000000000000e-001 > (20112) 11 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 4.8518 -2.1797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -3.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -3.5144 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3393 -2.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -3.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -3.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 -2.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -4.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -4.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -5.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -5.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -5.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 -4.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -1.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -4.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 10 1 0 0 0 0 5 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 3 4 1 0 0 0 0 14 16 1 0 0 0 0 6 9 1 0 0 0 0 15 17 2 0 0 0 0 7 8 1 0 0 0 0 15 18 1 0 0 0 0 8 3 1 0 0 0 0 16 19 2 0 0 0 0 2 9 1 0 0 0 0 16 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 2 0 0 0 0 10 11 2 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 23 24 2 0 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 12 7 2 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 2 3 2 0 0 0 0 9 27 2 0 0 0 0 6 13 2 0 0 0 0 8 28 2 0 0 0 0 M END > (20113) 20113 > (20113) Ahmed Khodairy > (20113) 254 > (20113) 20113 > (20113) 5.000000000000000e-001 > (20113) 16 $$$$ -ISIS- 11220416162D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3669 -1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -2.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -3.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -3.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 -2.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -1.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -2.4292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -3.2583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 8 11 1 0 0 0 0 M END > (20114) 20114 > (20114) Ahmed Khodairy > (20114) 278 > (20114) 20114 > (20114) 5.000000000000000e-001 > (20114) 17 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7211 -2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -2.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -3.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 -3.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -2.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -2.8833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1458 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1583 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -2.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -3.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -4.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 8 10 2 0 0 0 0 2 7 1 0 0 0 0 10 11 1 0 0 0 0 3 4 2 0 0 0 0 10 12 1 0 0 0 0 5 8 1 0 0 0 0 11 13 3 0 0 0 0 4 5 1 0 0 0 0 12 14 3 0 0 0 0 2 3 1 0 0 0 0 9 15 1 0 0 0 0 5 6 2 0 0 0 0 15 16 2 0 0 0 0 M END > (20115) 20115 > (20115) Ahmed Khodairy > (20115) 100 > (20115) 20115 > (20115) 5.000000000000000e-001 > (20115) 19 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 2.6786 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -2.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -2.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9625 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -0.7875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -3.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -4.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -4.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 4 5 1 0 0 0 0 1 9 2 0 0 0 0 5 1 1 0 0 0 0 3 10 1 0 0 0 0 2 3 2 0 0 0 0 6 11 2 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 2 7 1 0 0 0 0 14 15 2 0 0 0 0 15 6 1 0 0 0 0 M END > (20116) 20116 > (20116) Ahmed Khodairy > (20116) 167 > (20116) 20116 > (20116) 5.000000000000000e-001 > (20116) 20 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 0.9003 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -3.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 -3.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7194 -2.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -2.8307 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7513 -2.1136 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7604 -3.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -2.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -2.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -2.1250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -4.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -4.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -4.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 -3.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -5.1750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7125 -5.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 -5.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 3 4 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 7 9 2 0 0 0 0 17 18 1 0 0 0 0 2 7 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 4 5 1 0 0 0 0 17 20 1 0 0 0 0 5 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 20 22 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > (20117) 20117 > (20117) Ahmed Khodairy > (20117) 188 > (20117) 20117 > (20117) 5.000000000000000e-001 > (20117) 21 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 3.9158 -3.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 -2.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -3.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -4.2857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -3.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -1.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -3.9042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 0 0 0 2 3 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 1 2 1 0 0 0 0 7 8 3 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 M END > (20118) 20118 > (20118) Ahmed Khodairy > (20118) 190 > (20118) 20118 > (20118) 5.000000000000000e-001 > (20118) 22 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 2.3292 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -2.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 3 0 0 0 0 6 1 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 7 1 0 0 0 0 13 15 1 0 0 0 0 M END > (20119) 20119 > (20119) Ahmed Khodairy > (20119) 321 > (20119) 20119 > (20119) 5.000000000000000e-001 > (20119) 23 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 0.0878 -2.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -3.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -3.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 -3.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 -2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -3.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -3.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -2.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -3.0901 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5003 -3.8040 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4984 -2.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 13 16 1 0 0 0 0 M CHG 2 16 1 17 -1 M END > (20120) 20120 > (20120) Ahmed Khodairy > (20120) 166 > (20120) 20120 > (20120) 5.000000000000000e-001 > (20120) 24 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 3.0810 -2.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -3.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -3.1877 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8694 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -4.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -3.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4523 -3.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2765 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6899 -3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2729 -2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -3.1875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 8 3 2 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 4 1 0 0 0 0 15 18 1 0 0 0 0 M END > (20121) 20121 > (20121) Ahmed Khodairy > (20121) 155 > (20121) 20121 > (20121) 5.000000000000000e-001 > (20121) 25 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 2.8336 -1.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -2.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -3.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -3.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 -1.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -2.5833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0042 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 M END > (20122) 20122 > (20122) Brian Lynch > (20122) 20122 > (20122) 1.380000000000000e+000 > (20122) SFX403 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0253 -1.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -2.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -2.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -2.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -2.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -2.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 -2.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7849 -2.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 -2.1833 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 5 7 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 0 0 0 0 M END > (20123) 20123 > (20123) Ahmed Khodairy > (20123) 311 > (20123) 20123 > (20123) 5.000000000000000e-001 > (20123) 27 $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 2.2875 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -0.8373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -3.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -0.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 7 8 2 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 9 2 2 0 0 0 0 2 3 1 0 0 0 0 1 10 2 0 0 0 0 10 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 M END > (20124) 20124 > (20124) Ahmed Khodairy > (20124) 182-184 > (20124) 20124 > (20124) 5.000000000000000e-001 > (20124) 28 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 2.7997 -1.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -1.2875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3208 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -1.9917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 M END > (20125) 20125 > (20125) Ahmed Khodairy > (20125) 165 > (20125) 20125 > (20125) 5.000000000000000e-001 > (20125) 33 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 4.1786 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -0.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -1.8542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8875 -1.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3208 -2.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -1.4292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -2.6667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -2.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -4.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -5.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 -5.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 -5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 -4.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -4.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -5.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -6.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 2 0 0 0 0 1 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 7 9 1 0 0 0 0 14 19 1 0 0 0 0 5 1 1 0 0 0 0 19 20 1 0 0 0 0 7 10 1 0 0 0 0 17 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 M END > (20126) 20126 > (20126) Ahmed Khodairy > (20126) 144-146 > (20126) 20126 > (20126) 5.000000000000000e-001 > (20126) 34 $$$$ -ISIS- 11220416162D 23 26 0 0 0 0 0 0 0 0999 V2000 7.4130 -0.8549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 -1.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6335 -1.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4268 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 -1.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.4000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0276 -1.9133 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7667 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.1209 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6807 -1.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -0.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -4.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -4.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 -2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -0.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 7 12 1 0 0 0 0 2 3 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 6 7 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 19 20 1 0 0 0 0 10 6 1 0 0 0 0 20 21 2 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 22 3 2 0 0 0 0 9 11 1 0 0 0 0 2 23 2 0 0 0 0 23 20 1 0 0 0 0 M END > (20127) 20127 > (20127) Ahmed Khodairy > (20127) 290 > (20127) 20127 > (20127) 5.000000000000000e-001 > (20127) 35 $$$$ -ISIS- 11220416162D 50 56 0 0 0 0 0 0 0 0999 V2000 1.6403 -5.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -4.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -6.0307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -6.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 0.0812 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3555 0.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -1.1458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0667 -1.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7750 -1.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -0.9167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -1.9208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.1417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -1.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -3.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -4.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -4.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9980 -0.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 -0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7947 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3416 -1.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0841 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 0.0833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0946 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 -0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 0.0777 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9128 0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -0.3292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9213 -1.1402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1267 -0.6027 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5781 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 0.7167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -2.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0042 -2.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.3375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -2.9417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5750 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 -1.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7938 0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 16 17 2 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 11 13 1 0 0 0 0 18 19 2 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 20 3 2 0 0 0 0 11 14 1 0 0 0 0 2 21 2 0 0 0 0 21 18 1 0 0 0 0 4 5 1 0 0 0 0 6 15 2 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 23 24 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 2 0 0 0 0 25 26 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 26 27 1 0 0 0 0 39 35 1 0 0 0 0 39 40 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 38 45 1 0 0 0 0 28 29 1 0 0 0 0 45 46 2 0 0 0 0 27 23 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 25 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 49 50 2 0 0 0 0 50 47 1 0 0 0 0 22 28 1 0 0 0 0 M END > (20128) 20128 > (20128) Ahmed Khodairy > (20128) 156 > (20128) 20128 > (20128) 5.000000000000000e-001 > (20128) 36 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 2.9611 -2.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 -3.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -3.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -2.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -3.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 11 12 2 0 0 0 0 1 2 2 0 0 0 0 11 13 1 0 0 0 0 M END > (20129) 20129 > (20129) Ahmed Khodairy > (20129) 122 > (20129) 20129 > (20129) 5.000000000000000e-001 > (20129) 37 $$$$ -ISIS- 11220416162D 25 25 0 0 0 0 0 0 0 0999 V2000 8.4500 -0.7500 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.9128 -2.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -3.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9028 -4.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 -4.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 -3.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7361 -2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -2.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -2.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -2.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -2.2208 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.7083 -2.2167 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5333 -1.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8458 -2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -2.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1607 -2.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7396 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -1.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -0.8417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7958 -2.2875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 2 3 2 0 0 0 0 9 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 1 0 0 0 0 7 2 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 3 4 1 0 0 0 0 12 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 2 1 0 0 0 0 9 10 1 0 0 0 0 7 21 1 0 0 0 0 4 5 2 0 0 0 0 21 22 2 0 0 0 0 10 11 2 0 0 0 0 22 23 1 0 0 0 0 23 20 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 4 1 1 15 -1 24 -1 25 1 M END > (20130) 20130 > (20130) Ahmed Khodairy > (20130) 20130 > (20130) 5.000000000000000e-001 > (20130) 39 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3541 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -1.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -2.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -2.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -2.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -3.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -2.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 3 0 0 0 0 2 3 1 0 0 0 0 8 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 M END > (20131) 20131 > (20131) Ahmed Khodairy > (20131) 155 > (20131) 20131 > (20131) 5.000000000000000e-001 > (20131) 42 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 4.3986 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -4.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -5.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -3.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 -3.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -1.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 2 3 1 0 0 0 0 8 10 1 0 0 0 0 M END > (20132) 20132 > (20132) Ahmed Khodairy > (20132) 154 > (20132) 20132 > (20132) 2.000000000000000e+000 > (20132) 45 $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 1.7089 -1.7369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -0.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -2.2208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -1.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -0.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -1.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 5 1 1 0 0 0 0 2 11 1 0 0 0 0 7 8 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 4 5 2 0 0 0 0 8 14 1 0 0 0 0 2 3 2 0 0 0 0 14 15 2 0 0 0 0 6 5 1 0 0 0 0 14 16 1 0 0 0 0 4 7 1 0 0 0 0 16 17 1 0 0 0 0 8 6 1 0 0 0 0 17 18 1 0 0 0 0 1 2 1 0 0 0 0 13 19 1 0 0 0 0 7 9 1 0 0 0 0 19 20 1 0 0 0 0 M END > (20133) 20133 > (20133) Ahmed Khodairy > (20133) 187 > (20133) 20133 > (20133) 5.000000000000000e-001 > (20133) 46 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 5.4705 -4.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4674 -2.9169 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6792 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -4.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -3.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -4.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -4.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -3.5833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -1.6750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -1.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 -1.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9 6 1 0 0 0 0 3 4 1 0 0 0 0 2 10 2 0 0 0 0 5 1 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 8 5 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 4 9 2 0 0 0 0 15 16 1 0 0 0 0 M END > (20134) 20134 > (20134) Ahmed Khodairy > (20134) 188 > (20134) 20134 > (20134) 5.000000000000000e-001 > (20134) 47 $$$$ -ISIS- 11220416162D 18 18 0 0 0 0 0 0 0 0999 V2000 2.9611 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -4.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -2.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 -2.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -1.5417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9500 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -4.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -5.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -6.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -6.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -6.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -5.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 3 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 3 0 0 0 0 1 2 2 0 0 0 0 11 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 14 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (20135) 20135 > (20135) Ahmed Khodairy > (20135) 311 > (20135) 20135 > (20135) 5.000000000000000e-001 > (20135) 49 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 4.4152 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 -2.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 -2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -4.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -4.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -4.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -5.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 0.0500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8337 0.4646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4048 0.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 9 10 3 0 0 0 0 5 6 2 0 0 0 0 8 11 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 14 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > (20136) 20136 > (20136) Ahmed Khodairy > (20136) 311 > (20136) 20136 > (20136) 5.000000000000000e-001 > (20136) 51 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 5.5861 -5.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 -5.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -5.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -6.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -6.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.2313 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6070 -0.2271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -1.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -1.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9042 -1.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2000 -1.0292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 -2.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.0042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -4.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -5.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 -4.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.6083 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.3458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7863 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 0.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5961 1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 14 1 0 0 0 0 1 2 1 0 0 0 0 10 15 1 0 0 0 0 3 4 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 19 3 2 0 0 0 0 10 6 1 0 0 0 0 2 20 2 0 0 0 0 20 17 1 0 0 0 0 7 8 1 0 0 0 0 6 21 2 0 0 0 0 5 1 1 0 0 0 0 7 22 1 0 0 0 0 9 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 11 13 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > (20137) 20137 > (20137) Ahmed Khodairy > (20137) 182-184 > (20137) 20137 > (20137) 5.000000000000000e-001 > (20137) 52 $$$$ -ISIS- 11220416162D 21 23 0 0 0 0 0 0 0 0999 V2000 5.0744 -5.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -4.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 -4.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -5.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -6.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3792 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 -7.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -8.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -8.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 -8.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -7.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -6.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -5.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 -5.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 -5.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8677 -4.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0981 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 -5.3292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -4.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 5 6 1 0 0 0 0 2 13 2 0 0 0 0 13 14 1 0 0 0 0 6 7 2 0 0 0 0 14 15 2 0 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 5 1 1 0 0 0 0 17 20 1 0 0 0 0 9 10 1 0 0 0 0 3 21 2 0 0 0 0 M END > (20138) 20138 > (20138) Ahmed Khodairy > (20138) 322 > (20138) 20138 > (20138) 5.000000000000000e-001 > (20138) 53 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 2.8417 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1300 -0.4146 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4175 -0.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -1.6584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -3.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 -2.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 -3.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.4167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 2 1 0 0 0 0 7 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 0 0 0 0 1 2 2 0 0 0 0 15 16 2 0 0 0 0 1 6 1 0 0 0 0 16 17 1 0 0 0 0 17 12 2 0 0 0 0 2 3 1 0 0 0 0 11 18 2 0 0 0 0 18 15 1 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 1 8 1 0 0 0 0 19 20 3 0 0 0 0 8 9 1 0 0 0 0 9 21 2 0 0 0 0 9 10 1 0 0 0 0 14 22 2 0 0 0 0 M END > (20139) 20139 > (20139) Ahmed Khodairy > (20139) 222 > (20139) 20139 > (20139) 5.000000000000000e-001 > (20139) 54 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 2.8586 -1.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -3.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 -3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -2.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -1.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -1.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -3.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 M END > (20140) 20140 > (20140) Ahmed Khodairy > (20140) 222 > (20140) 20140 > (20140) 5.000000000000000e-001 > (20140) 55 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 4.3917 -3.5917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3875 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -4.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -2.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -3.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -4.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -4.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -4.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -6.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -5.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -4.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 1 5 1 0 0 0 0 9 10 2 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 4 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 5 7 1 0 0 0 0 13 14 1 0 0 0 0 1 4 1 0 0 0 0 14 15 2 0 0 0 0 4 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 3 1 0 0 0 0 M END > (20141) 20141 > (20141) Ahmed Khodairy > (20141) 230 > (20141) 20141 > (20141) 5.000000000000000e-001 > (20141) 56 $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 2.9866 -3.6557 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2047 -3.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2043 -4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -4.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -5.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -4.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.7208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7723 -3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -3.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -2.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 1 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (20142) 20142 > (20142) Ahmed Khodairy > (20142) 255 > (20142) 20142 > (20142) 5.000000000000000e-001 > (20142) 57 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 2.6735 -2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -3.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 -4.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -3.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -2.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -4.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -4.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 7 11 1 0 0 0 0 5 6 2 0 0 0 0 4 12 1 0 0 0 0 6 1 1 0 0 0 0 6 13 1 0 0 0 0 M END > (20143) 20143 > (20143) Ahmed Khodairy > (20143) 240 > (20143) 20143 > (20143) 5.000000000000000e-001 > (20143) 58 $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 3.3935 -1.8714 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6089 -2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 -2.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -3.2061 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -3.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -1.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.5333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -0.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9945 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 -0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 9 2 0 0 0 0 9 6 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 1 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (20144) 20144 > (20144) Ahmed Khodairy > (20144) 277 > (20144) 20144 > (20144) 5.000000000000000e-001 > (20144) 59 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 1.0569 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -1.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 0.4875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -4.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 -3.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -3.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7732 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -2.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 -2.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5958 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 6 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 3 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 M END > (20145) 20145 > (20145) Ahmed Khodairy > (20145) 122 > (20145) 20145 > (20145) 5.000000000000000e-001 > (20145) 60 $$$$ -ISIS- 11220416162D 15 14 0 0 0 0 0 0 0 0999 V2000 5.0958 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -2.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.9417 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 6.9083 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -1.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -3.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -3.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -4.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -1.3167 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 6 8 3 0 0 0 0 2 4 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 3 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 3 6 1 0 0 0 0 12 13 1 0 0 0 0 2 3 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 5 7 3 0 0 0 0 M CHG 2 4 -1 15 1 M END > (20146) 20146 > (20146) Ahmed Khodairy > (20146) 20146 > (20146) 5.000000000000000e-001 > (20146) 61 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 7.2862 -4.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 -4.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 -4.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3663 -5.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 -5.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -1.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9393 -0.7771 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5445 -0.7729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2403 -1.9917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6333 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -0.3667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8488 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6535 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6586 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8476 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.9875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -2.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -4.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -3.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1333 -1.5750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -2.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 6 18 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 6 1 0 0 0 0 19 20 2 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 5 1 1 0 0 0 0 21 22 2 0 0 0 0 22 3 1 0 0 0 0 7 11 1 0 0 0 0 2 23 1 0 0 0 0 6 7 1 0 0 0 0 23 24 2 0 0 0 0 24 21 1 0 0 0 0 11 12 1 0 0 0 0 9 25 1 0 0 0 0 12 13 1 0 0 0 0 25 26 1 0 0 0 0 2 3 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 M END > (20147) 20147 > (20147) Ahmed Khodairy > (20147) 122 > (20147) 20147 > (20147) 5.000000000000000e-001 > (20147) 62 $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 5.7869 -3.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -3.0104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1653 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -3.4297 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0422 -3.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -4.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -4.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -4.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -3.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -4.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -2.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 7 14 2 0 0 0 0 14 11 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 6 16 1 0 0 0 0 10 6 1 0 0 0 0 6 4 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 11 12 2 0 0 0 0 2 3 1 0 0 0 0 3 17 2 0 0 0 0 M END > (20148) 20148 > (20148) Ahmed Khodairy > (20148) 187 > (20148) 20148 > (20148) 5.000000000000000e-001 > (20148) 66 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.3456 -1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 -1.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -0.5458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -2.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 -3.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5097 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7218 -2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 -1.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 9 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 4 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (20149) 20149 > (20149) Ahmed Khodairy > (20149) 190 > (20149) 20149 > (20149) 5.000000000000000e-001 > (20149) 67 $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 5.3125 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -2.2292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9000 -2.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -3.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -2.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -3.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 -2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -3.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -3.2292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -1.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 7 8 1 0 0 0 0 5 1 1 0 0 0 0 6 7 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 2 0 0 0 0 4 5 2 0 0 0 0 8 14 2 0 0 0 0 14 11 1 0 0 0 0 6 5 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 1 2 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 M END > (20150) 20150 > (20150) Ahmed Khodairy > (20150) 300 > (20150) 20150 > (20150) 5.000000000000000e-001 > (20150) 68 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 3.2461 -1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -1.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -1.1704 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0022 -0.4506 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9980 -1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1333 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -2.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3978 -3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3933 -4.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -5.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8252 -4.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 -3.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 3 0 0 0 0 16 17 2 0 0 0 0 3 4 2 0 0 0 0 16 18 1 0 0 0 0 13 15 3 0 0 0 0 18 19 1 0 0 0 0 10 16 1 0 0 0 0 19 20 2 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 7 9 2 0 0 0 0 21 22 2 0 0 0 0 1 7 1 0 0 0 0 22 23 1 0 0 0 0 4 5 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > (20151) 20151 > (20151) Ahmed Khodairy > (20151) 332-334 > (20151) 20151 > (20151) 5.000000000000000e-001 > (20151) 72 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 0.1536 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.7021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -1.9458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5625 -2.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -1.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7042 -1.5208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 -2.3417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -2.7583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -3.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -3.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 -3.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -3.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -3.1833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -1.9417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 6 11 2 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 4 7 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 4 5 1 0 0 0 0 15 18 1 0 0 0 0 7 9 1 0 0 0 0 1 19 2 0 0 0 0 M END > (20152) 20152 > (20152) Ahmed Khodairy > (20152) 276 > (20152) 20152 > (20152) 5.000000000000000e-001 > (20152) 73 $$$$ -ISIS- 11220416162D 31 34 0 0 0 0 0 0 0 0999 V2000 4.5375 -3.4458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2500 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 -3.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -2.6271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -2.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -2.6248 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8250 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -5.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -3.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -5.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -1.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -1.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -2.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1464 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -3.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 16 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 16 17 1 0 0 0 0 7 1 1 0 0 0 0 17 18 2 0 0 0 0 8 9 1 0 0 0 0 17 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 10 2 1 0 0 0 0 20 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 6 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 2 0 0 0 0 12 13 1 0 0 0 0 23 24 1 0 0 0 0 13 8 2 0 0 0 0 24 25 2 0 0 0 0 7 8 1 0 0 0 0 25 26 1 0 0 0 0 7 14 2 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 14 11 1 0 0 0 0 3 28 1 0 0 0 0 16 29 1 0 0 0 0 10 15 2 0 0 0 0 29 30 2 0 0 0 0 1 2 1 0 0 0 0 29 31 1 0 0 0 0 M END > (20153) 20153 > (20153) Ahmed Khodairy > (20153) 20153 > (20153) 5.000000000000000e-001 > (20153) 74 $$$$ -ISIS- 11220416162D 31 35 0 0 0 0 0 0 0 0999 V2000 6.3825 -1.9099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5964 -2.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5959 -2.9889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3828 -3.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8800 -1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -2.9959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1633 -4.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -4.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -1.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1958 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -3.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3917 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4083 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -2.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -4.2229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4574 -3.3965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7510 -2.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -3.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -4.2044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7296 -4.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3000 -4.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -5.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 1 0 0 0 5 1 1 0 0 0 0 1 14 1 0 0 0 0 6 3 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 14 16 1 0 0 0 0 6 11 1 0 0 0 0 16 17 1 0 0 0 0 9 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 24 10 1 0 0 0 0 19 20 1 0 0 0 0 10 11 1 0 0 0 0 19 21 1 0 0 0 0 9 22 1 6 0 0 0 6 22 1 6 0 0 0 1 2 1 0 0 0 0 3 23 1 6 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 6 9 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 12 1 1 0 0 0 28 30 1 1 0 0 0 4 5 1 0 0 0 0 29 31 1 6 0 0 0 M END > (20154) 20154 > (20154) Mourad Daoubi > (20154) 161-163 > (20154) 20154 > (20154) 5.000000000000000e-002 > (20154) Molbank, unpublished $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 3.4500 -3.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7333 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 -4.2176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7372 -4.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4551 -4.2163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3825 -1.9099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5964 -2.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5959 -2.9889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3828 -3.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -2.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 -2.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -4.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -4.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -1.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1958 -0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -3.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3917 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4083 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -5.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 12 15 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 18 1 1 0 0 0 10 11 1 0 0 0 0 8 19 1 1 0 0 0 11 7 1 0 0 0 0 7 20 1 0 0 0 0 12 9 1 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 20 22 1 0 0 0 0 12 17 2 0 0 0 0 22 23 1 0 0 0 0 15 1 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 6 16 1 0 0 0 0 25 26 1 0 0 0 0 16 17 1 0 0 0 0 25 27 1 0 0 0 0 7 8 1 0 0 0 0 9 28 1 6 0 0 0 1 2 1 0 0 0 0 5 29 1 6 0 0 0 1 6 1 0 0 0 0 4 30 1 1 0 0 0 M END > (20155) 20155 > (20155) Mourad Daoubi > (20155) 122-123 > (20155) 20155 > (20155) 5.000000000000000e-002 > (20155) Molbank, unpublished $$$$ -ISIS- 11220416162D 27 29 0 0 0 0 0 0 0 0999 V2000 7.9486 -3.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4356 -2.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -3.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -3.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 -4.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 -4.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 -5.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 -4.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -6.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -6.7333 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 4.0875 -7.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5000 -8.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -8.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -6.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8875 -5.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -6.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -7.1458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0167 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -7.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 2 3 2 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 8 1 0 0 0 0 13 16 1 0 0 0 0 8 5 2 0 0 0 0 16 17 1 0 0 0 0 1 2 1 0 0 0 0 17 18 1 0 0 0 0 4 9 2 0 0 0 0 18 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 1 0 0 0 0 3 4 1 0 0 0 0 19 21 1 0 0 0 0 7 10 1 0 0 0 0 18 22 1 0 0 0 0 5 1 1 0 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 22 24 1 0 0 0 0 18 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 4 5 1 0 0 0 0 25 27 1 0 0 0 0 M END > (20156) 20156 > (20156) Oleksiy Vassylyev > (20156) liquid > (20156) 20156 > (20156) 1.000000000000000e-001 > (20156) 13 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 8.2903 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7773 -5.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 -4.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -4.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -5.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -6.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 -7.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -6.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -6.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -5.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -6.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -4.3775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0675 -4.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -7.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -8.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6958 -6.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 10 12 1 0 0 0 0 4 5 2 0 0 0 0 12 13 2 0 0 0 0 13 5 1 0 0 0 0 6 7 2 0 0 0 0 4 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 15 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 1 18 2 0 0 0 0 M END > (20157) 20157 > (20157) Oleksiy Vassylyev > (20157) 20157 > (20157) 1.000000000000000e-001 > (20157) 15 > (20157) 6-(4'hydroxymethylphenylindone-1 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 3.1902 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 -6.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 -7.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -5.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 -5.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -6.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3362 -5.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -5.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 -4.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0357 -4.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0611 -6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -7.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 -8.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -7.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 -7.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4720 -4.1233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4993 -8.2666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5025 -9.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -7.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1942 -4.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 12 13 1 0 0 0 0 12 8 1 0 0 0 0 7 5 1 0 0 0 0 3 6 2 0 0 0 0 14 15 2 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 16 12 2 0 0 0 0 7 8 1 0 0 0 0 10 17 1 0 0 0 0 5 4 2 0 0 0 0 15 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 4 1 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > (20158) 20158 > (20158) Abdelkrim Ramdani > (20158) 20158 > (20158) 1.000000000000000e-001 > (20158) M383 > (20158) Molecules 2004, M383 $$$$ -ISIS- 11220416162D 25 26 0 0 0 0 0 0 0 0999 V2000 11.0777 -7.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0766 -8.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7914 -9.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 -7.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5050 -7.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5057 -8.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2154 -7.4738 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 13.9278 -7.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6334 -7.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6278 -6.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9107 -6.2422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2081 -6.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9361 -8.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2219 -9.1221 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 13.2218 -9.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9351 -10.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6500 -9.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6466 -9.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3386 -6.2274 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.3660 -10.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.3691 -11.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0789 -9.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0567 -6.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3315 -5.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3618 -9.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 12 7 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 13 14 1 0 0 0 0 13 8 1 0 0 0 0 14 15 1 0 0 0 0 7 5 1 0 0 0 0 3 6 2 0 0 0 0 16 17 2 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 18 13 2 0 0 0 0 7 8 1 0 0 0 0 10 19 1 0 0 0 0 5 4 2 0 0 0 0 17 20 1 0 0 0 0 8 9 2 0 0 0 0 20 21 1 0 0 0 0 4 1 1 0 0 0 0 20 22 1 0 0 0 0 9 10 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 10 11 2 0 0 0 0 2 25 1 0 0 0 0 M END > (20159) 20159 > (20159) Abdelkrim Ramdani > (20159) 20159 > (20159) 1.000000000000000e-001 > (20159) M384 $$$$ -ISIS- 11220416162D 27 28 0 0 0 0 0 0 0 0999 V2000 3.8819 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -6.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -7.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5979 -5.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 -5.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3182 -6.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -5.3780 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7486 -5.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4584 -5.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 -4.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 -4.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -4.5584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7569 -6.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 -7.0346 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0385 -7.8608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -8.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 -7.8569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4716 -7.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 -4.1233 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1952 -8.2666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1983 -9.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9122 -7.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8900 -4.5337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1606 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -7.0382 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4501 -6.6245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1625 -7.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 13 8 1 0 0 0 0 14 15 1 0 0 0 0 7 5 1 0 0 0 0 3 6 2 0 0 0 0 16 17 2 0 0 0 0 1 2 2 0 0 0 0 17 18 1 0 0 0 0 18 13 2 0 0 0 0 7 8 1 0 0 0 0 10 19 1 0 0 0 0 5 4 2 0 0 0 0 17 20 1 0 0 0 0 8 9 2 0 0 0 0 20 21 1 0 0 0 0 4 1 1 0 0 0 0 20 22 1 0 0 0 0 9 10 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 10 11 2 0 0 0 0 2 3 1 0 0 0 0 12 7 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 2 25 1 0 0 0 0 M CHG 2 25 1 26 -1 M END > (20160) 20160 > (20160) Abdelkrim Ramdani > (20160) 20160 > (20160) 1.000000000000000e-001 > (20160) M385 $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 4.7042 -15.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -15.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -16.2091 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7987 -15.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 -15.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -14.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -14.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -15.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -15.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -16.2091 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.4634 -14.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2175 -14.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 -14.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 -13.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -13.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -13.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 -14.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -13.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -13.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -13.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -14.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -14.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -16.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 -16.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 6 2 2 0 0 0 0 12 13 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 11 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 7 2 0 0 0 0 19 20 2 0 0 0 0 8 9 2 0 0 0 0 20 21 1 0 0 0 0 10 1 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 8 17 1 0 0 0 0 2 3 1 0 0 0 0 10 23 1 0 0 0 0 4 5 2 0 0 0 0 3 24 1 0 0 0 0 M END > (20161) 20161 > (20161) Abdelkrim Ramdani > (20161) 20161 > (20161) 1.000000000000000e-001 > (20161) 2 $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 6.7224 -5.9424 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2112 -6.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 -6.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 -5.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1986 -5.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6523 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 -7.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8974 -5.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -5.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 -5.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -5.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -6.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -6.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 -5.9717 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0024 -5.2617 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0178 -6.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 6 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 4 5 2 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 14 1 15 -1 M END > (20162) 20162 > (20162) Abdelkrim Ramdani > (20162) 20162 > (20162) 6.000000000000000e-002 > (20162) 3 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 4.2333 -20.3833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9026 -19.9008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -19.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -19.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -19.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -20.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -19.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 -19.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -20.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -21.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 -20.9615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 -18.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -21.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 2 3 2 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 2 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 5 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 1 13 1 0 0 0 0 M END > (20163) 20163 > (20163) Abdelkrim Ramdani > (20163) 20163 > (20163) 4 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.8456 -7.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -7.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -7.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 -7.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -6.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 -6.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -7.2431 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0283 -7.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -8.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -6.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -6.8585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -6.4315 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9279 -5.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -5.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -8.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -8.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 -8.0469 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4032 -7.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -6.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 -5.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -7.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 -9.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 2 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 11 1 0 0 0 0 18 19 1 0 0 0 0 7 10 1 0 0 0 0 16 17 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 17 18 1 0 0 0 0 19 9 2 0 0 0 0 8 9 1 0 0 0 0 13 20 1 0 0 0 0 10 11 1 0 0 0 0 14 21 1 0 0 0 0 4 5 1 0 0 0 0 18 22 1 0 0 0 0 2 3 1 0 0 0 0 17 23 1 0 0 0 0 M END > (20164) 20164 > (20164) Abdelkrim Ramdani > (20164) 20164 > (20164) 1.000000000000000e-002 > (20164) M395 > (20164) Molbank $$$$ -ISIS- 11220416162D 26 28 0 0 0 0 0 0 0 0999 V2000 1.8961 -13.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -13.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -13.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -13.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -12.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -12.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -13.0181 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0711 -13.0081 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7133 -12.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -12.0928 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7134 -13.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -13.9446 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1429 -12.6334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -12.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 -11.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8445 -11.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -14.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 -14.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 -13.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 -13.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -12.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6564 -13.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -10.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 -12.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6130 -13.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 -15.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 4 7 1 0 0 0 0 3 4 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 16 10 1 0 0 0 0 19 20 2 0 0 0 0 1 8 1 0 0 0 0 17 18 2 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 12 17 1 0 0 0 0 18 19 1 0 0 0 0 20 12 1 0 0 0 0 9 10 1 0 0 0 0 8 21 1 0 0 0 0 2 3 1 0 0 0 0 8 22 1 0 0 0 0 7 11 1 0 0 0 0 16 23 1 0 0 0 0 5 6 2 0 0 0 0 14 24 1 0 0 0 0 11 12 1 0 0 0 0 19 25 1 0 0 0 0 15 16 2 0 0 0 0 17 26 1 0 0 0 0 M END > (20165) 20165 > (20165) Abdelkrim Ramdani > (20165) 20165 > (20165) 5.000000000000000e-002 > (20165) M396 > (20165) Molbank $$$$ -ISIS- 11220416162D 20 21 0 0 0 0 0 0 0 0999 V2000 1.5806 -4.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -3.4515 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9014 -3.0591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4369 -3.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -4.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 -3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7408 -3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 -4.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.6959 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9134 -2.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -1.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 1 2 1 0 0 0 0 4 6 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 6 7 1 0 0 0 0 13 15 1 0 0 0 0 15 7 1 0 0 0 0 2 3 1 0 0 0 0 11 16 1 0 0 0 0 2 8 1 0 0 0 0 10 17 1 0 0 0 0 3 4 2 0 0 0 0 7 18 1 0 0 0 0 1 9 1 0 0 0 0 18 19 1 0 0 0 0 10 11 1 0 0 0 0 19 20 1 0 0 0 0 M END > (20166) 20166 > (20166) Abdelkrim Ramdani > (20166) 20166 > (20166) 5.000000000000000e-002 > (20166) S1 > (20166) M370 > (20166) first of s1-s10 $$$$ -ISIS- 11220416162D 24 25 0 0 0 0 0 0 0 0999 V2000 1.2708 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 -0.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 0.2338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -1.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -0.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 2 4 2 0 0 0 0 12 15 1 0 0 0 0 7 8 2 0 0 0 0 8 16 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 6 18 1 0 0 0 0 2 5 1 0 0 0 0 17 19 2 0 0 0 0 9 10 2 0 0 0 0 19 20 1 0 0 0 0 1 3 2 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 23 17 1 0 0 0 0 11 12 2 0 0 0 0 21 24 1 0 0 0 0 M END > (20167) 20167 > (20167) Abdelkrim Ramdani > (20167) 20167 > (20167) 1.000000000000000e-001 > (20167) S3 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 6.4272 -2.4189 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0439 -3.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6886 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8257 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 -3.4917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8167 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -4.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3742 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -2.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -4.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 3 11 1 0 0 0 0 1 2 1 0 0 0 0 8 12 2 0 0 0 0 1 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 15 16 2 0 0 0 0 16 8 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 17 1 0 0 0 0 M END > (20168) 20168 > (20168) Abdelkrim Ramdani > (20168) 20168 > (20168) 1.000000000000000e-001 > (20168) S4 $$$$ -ISIS- 11220416162D 19 20 0 0 0 0 0 0 0 0999 V2000 6.5480 -2.4189 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.1647 -3.0439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8094 -1.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -3.4917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9333 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -4.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 -3.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -2.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -2.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -3.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -4.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -3.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -2.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -4.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 3 11 1 0 0 0 0 1 2 1 0 0 0 0 8 12 2 0 0 0 0 1 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 15 16 2 0 0 0 0 16 8 1 0 0 0 0 7 8 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 14 17 1 0 0 0 0 M END > (20169) 20169 > (20169) Abdelkrim Ramdani > (20169) 20169 > (20169) 1.000000000000000e-001 > (20169) S5 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 2.6542 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 -1.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -2.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -1.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 -1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -2.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -1.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -2.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 -1.5329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -2.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 -2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -1.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 1 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 2 4 2 0 0 0 0 8 15 1 0 0 0 0 7 8 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 16 18 2 0 0 0 0 2 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 1 3 2 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 22 16 1 0 0 0 0 M END > (20170) 20170 > (20170) Abdelkrim Ramdani > (20170) 20170 > (20170) 8.000000000000000e-002 > (20170) S9 $$$$ -ISIS- 11220416162D 32 35 0 0 0 0 0 0 0 0999 V2000 0.8361 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -4.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -3.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -3.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 -4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -4.3277 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1043 -4.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -3.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -3.0116 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6717 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 -2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 -4.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -4.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -5.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 -5.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 -2.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 -2.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -1.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -5.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 -6.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 -5.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -5.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -4.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 -1.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -6.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 15 16 1 0 0 0 0 4 1 1 0 0 0 0 16 17 1 0 0 0 0 5 10 1 0 0 0 0 16 18 2 0 0 0 0 6 7 1 0 0 0 0 13 19 2 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 20 21 2 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 2 0 0 0 0 23 13 1 0 0 0 0 9 11 2 0 0 0 0 17 24 2 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 2 0 0 0 0 2 3 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 27 28 2 0 0 0 0 28 17 1 0 0 0 0 3 6 2 0 0 0 0 10 29 1 0 0 0 0 12 14 2 0 0 0 0 7 30 1 0 0 0 0 1 2 2 0 0 0 0 21 31 1 0 0 0 0 8 15 2 0 0 0 0 26 32 1 0 0 0 0 M END > (20171) 20171 > (20171) Abdelkrim Ramdani > (20171) 20171 > (20171) 2.000000000000000e-001 > (20171) S7 $$$$ -ISIS- 11220416162D 13 12 0 0 0 0 0 0 0 0999 V2000 0.9292 -4.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6417 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -4.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9167 -4.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 3 4 2 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 4 5 2 0 0 0 0 9 10 1 0 0 0 0 2 3 2 0 0 0 0 9 11 1 0 0 0 0 5 6 2 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 M END > (20172) 20172 > (20172) Waldemar Adam > (20172) 134-135 > (20172) 20172 > (20172) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 8 7 0 0 0 0 0 0 0 0999 V2000 3.4250 -5.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2500 -5.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8333 -4.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -4.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -6.6542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -6.6583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 1 4 1 0 0 0 0 7 8 1 0 0 0 0 M END > (20173) 20173 > (20173) Waldemar Adam > (20173) 42-44 > (20173) 20173 > (20173) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 14 17 0 0 0 0 0 0 0 0999 V2000 1.2500 -6.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -5.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9583 -5.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0208 -4.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9000 -5.6083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -6.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -5.5875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6125 -6.2458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6750 -4.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5542 -6.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -6.7167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 14 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > (20174) 20174 > (20174) Waldemar Adam > (20174) 20174 > (20174) 2.100000000000000e+000 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 6.6202 -5.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -5.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 -6.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 -5.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -4.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -5.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 -5.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -6.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -5.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -6.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -4.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -7.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -6.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -2.5500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1833 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 6 2 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 4 2 0 0 0 0 3 13 2 0 0 0 0 13 6 1 0 0 0 0 6 7 1 0 0 0 0 12 14 1 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 9 16 2 0 0 0 0 4 5 1 0 0 0 0 13 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 5 1 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 19 21 1 0 0 0 0 10 11 1 0 0 0 0 19 22 1 0 0 0 0 M END > (20175) 20175 > (20175) Waldemar Adam > (20175) 20175 > (20175) 5.000000000000000e-002 > (20175) PSE-860 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 3.8652 -2.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 -3.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 -4.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 -3.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 -2.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -5.0042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8542 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (20176) 20176 > (20176) Waldemar Adam > (20176) liquid, boiling point 90 > (20176) 20176 > (20176) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 36 41 0 0 0 0 0 0 0 0999 V2000 6.0144 -6.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -7.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -8.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -8.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 -8.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -7.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 -5.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -6.7982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0186 -5.9785 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3089 -5.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 -4.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -5.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 -4.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 -4.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 -4.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 -5.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -4.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -3.0836 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7696 -3.4900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7648 -4.3112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1926 -3.4956 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0569 -2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0167 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -4.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -5.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 -6.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 12 1 0 0 0 0 11 18 1 0 0 0 0 18 15 2 0 0 0 0 1 9 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 21 15 1 0 0 0 0 10 7 2 0 0 0 0 18 22 1 0 0 0 0 22 19 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 24 20 1 0 0 0 0 11 12 2 0 0 0 0 19 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 2 0 0 0 0 26 23 1 0 0 0 0 6 1 1 0 0 0 0 22 27 1 0 0 0 0 10 13 1 0 0 0 0 22 28 1 0 0 0 0 1 2 2 0 0 0 0 21 29 1 0 0 0 0 13 14 1 0 0 0 0 21 30 1 0 0 0 0 14 11 1 0 0 0 0 17 31 2 0 0 0 0 3 4 2 0 0 0 0 14 32 2 0 0 0 0 7 8 1 0 0 0 0 9 33 1 0 0 0 0 15 16 1 0 0 0 0 9 34 1 0 0 0 0 8 2 1 0 0 0 0 8 35 1 0 0 0 0 16 17 1 0 0 0 0 8 36 1 0 0 0 0 M END > (20177) 20177 > (20177) Waldemar Adam > (20177) 20177 > (20177) 5.000000000000000e-002 > (20177) SAALFRANK I $$$$ -ISIS- 11220416162D 22 27 0 0 0 0 0 0 0 0999 V2000 8.1269 -8.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 -8.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 -7.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -8.4565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1311 -7.6327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4172 -7.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -6.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9891 -7.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 -6.3827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 -5.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 -6.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -7.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -7.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -5.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -4.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -5.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 -5.9570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2884 -5.1372 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2667 -8.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -5.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 14 1 0 0 0 0 14 11 2 0 0 0 0 1 5 1 0 0 0 0 15 16 1 0 0 0 0 5 6 1 0 0 0 0 16 17 1 0 0 0 0 17 11 1 0 0 0 0 6 3 2 0 0 0 0 14 18 1 0 0 0 0 18 15 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 7 1 0 0 0 0 13 19 2 0 0 0 0 10 20 2 0 0 0 0 3 4 1 0 0 0 0 11 12 1 0 0 0 0 4 2 1 0 0 0 0 12 13 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 13 8 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 M END > (20178) 20178 > (20178) Waldemar Adam > (20178) 20178 > (20178) 5.000000000000000e-002 > (20178) SAALFRANK II $$$$ -ISIS- 11220416162D 26 29 0 0 0 0 0 0 0 0999 V2000 7.3919 -6.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6752 -7.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -7.9475 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6619 -8.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0016 -7.2868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2655 -5.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 -4.6831 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2210 -4.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -5.4165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5716 -5.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9777 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -6.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 -5.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 -5.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -6.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -4.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -7.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -7.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 11 6 1 0 0 0 0 11 12 2 0 0 0 0 12 2 1 0 0 0 0 1 13 1 0 0 0 0 13 14 1 0 0 0 0 14 11 1 0 0 0 0 16 17 2 0 0 0 0 14 18 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 8 9 1 0 0 0 0 7 19 1 0 0 0 0 9 10 1 0 0 0 0 7 20 1 0 0 0 0 10 6 2 0 0 0 0 9 21 1 0 0 0 0 5 1 1 0 0 0 0 9 22 1 0 0 0 0 6 7 1 0 0 0 0 3 23 1 0 0 0 0 1 2 2 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 2 3 1 0 0 0 0 5 26 1 0 0 0 0 M END > (20179) 20179 > (20179) Waldemar Adam > (20179) 20179 > (20179) 5.000000000000000e-002 > (20179) SAALFRANK III $$$$ -ISIS- 11220416162D 53 60 0 0 0 0 0 0 0 0999 V2000 6.6691 -7.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -3.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -4.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -9.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -7.9458 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 14 25 1 0 0 0 0 25 3 2 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 2 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 16 12 1 0 0 0 0 33 34 1 0 0 0 0 17 18 2 0 0 0 0 34 35 2 0 0 0 0 4 5 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 25 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 38 39 2 0 0 0 0 10 6 2 0 0 0 0 39 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 19 20 2 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 16 50 1 0 0 0 0 11 1 2 0 0 0 0 15 51 1 0 0 0 0 23 24 2 0 0 0 0 7 52 1 0 0 0 0 12 13 1 0 0 0 0 8 53 1 0 0 0 0 M END > (20180) 20180 > (20180) Waldemar Adam > (20180) 20180 > (20180) 5.000000000000000e-002 > (20180) 1 $$$$ -ISIS- 11220416162D 57 64 0 0 0 0 0 0 0 0999 V2000 6.6691 -7.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9583 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -2.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8083 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -4.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -9.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -9.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -8.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -8.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 16 12 1 0 0 0 0 33 34 1 0 0 0 0 17 18 2 0 0 0 0 34 35 2 0 0 0 0 4 5 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 25 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 38 39 2 0 0 0 0 10 6 2 0 0 0 0 39 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 19 20 2 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 16 50 1 0 0 0 0 14 25 1 0 0 0 0 50 51 3 0 0 0 0 25 3 2 0 0 0 0 15 52 1 0 0 0 0 6 7 1 0 0 0 0 52 53 3 0 0 0 0 1 2 1 0 0 0 0 7 54 1 0 0 0 0 26 27 2 0 0 0 0 54 55 3 0 0 0 0 27 28 1 0 0 0 0 8 56 1 0 0 0 0 2 3 1 0 0 0 0 56 57 3 0 0 0 0 M END > (20181) 20181 > (20181) Waldemar Adam > (20181) 20181 > (20181) 1.000000000000000e-002 > (20181) 2 $$$$ -ISIS- 11220416162D 85 92 0 0 0 0 0 0 0 0999 V2000 6.6691 -7.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5875 -3.5042 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -4.4083 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -8.1417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -9.0833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.9125 -5.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.6250 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 -4.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4958 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7708 -7.6375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3542 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3542 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1833 -8.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -1.8542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1125 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -1.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8125 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -5.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3250 -4.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -5.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -7.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5750 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -10.7667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8000 -11.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -10.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -11.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -10.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1000 -11.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -10.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -11.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 16 50 1 0 0 0 0 14 25 1 0 0 0 0 15 51 1 0 0 0 0 25 3 2 0 0 0 0 8 52 1 0 0 0 0 6 7 1 0 0 0 0 7 53 1 0 0 0 0 1 2 1 0 0 0 0 36 54 1 0 0 0 0 26 27 2 0 0 0 0 54 55 1 0 0 0 0 27 28 1 0 0 0 0 54 56 1 0 0 0 0 2 3 1 0 0 0 0 54 57 1 0 0 0 0 28 29 2 0 0 0 0 34 58 1 0 0 0 0 3 4 1 0 0 0 0 58 59 1 0 0 0 0 29 30 1 0 0 0 0 58 60 1 0 0 0 0 13 14 2 0 0 0 0 58 61 1 0 0 0 0 30 31 2 0 0 0 0 28 62 1 0 0 0 0 31 26 1 0 0 0 0 62 63 1 0 0 0 0 22 26 1 0 0 0 0 62 64 1 0 0 0 0 14 15 1 0 0 0 0 62 65 1 0 0 0 0 15 16 2 0 0 0 0 30 66 1 0 0 0 0 32 33 2 0 0 0 0 66 67 1 0 0 0 0 16 12 1 0 0 0 0 66 68 1 0 0 0 0 33 34 1 0 0 0 0 66 69 1 0 0 0 0 17 18 2 0 0 0 0 46 70 1 0 0 0 0 34 35 2 0 0 0 0 70 71 1 0 0 0 0 4 5 2 0 0 0 0 70 72 1 0 0 0 0 35 36 1 0 0 0 0 70 73 1 0 0 0 0 7 8 2 0 0 0 0 48 74 1 0 0 0 0 36 37 2 0 0 0 0 74 75 1 0 0 0 0 37 32 1 0 0 0 0 74 76 1 0 0 0 0 25 32 1 0 0 0 0 74 77 1 0 0 0 0 8 9 1 0 0 0 0 40 78 1 0 0 0 0 9 10 1 0 0 0 0 78 79 1 0 0 0 0 38 39 2 0 0 0 0 78 80 1 0 0 0 0 10 6 2 0 0 0 0 78 81 1 0 0 0 0 39 40 1 0 0 0 0 42 82 1 0 0 0 0 18 19 1 0 0 0 0 82 83 1 0 0 0 0 40 41 2 0 0 0 0 82 84 1 0 0 0 0 19 20 2 0 0 0 0 82 85 1 0 0 0 0 M END > (20182) 20182 > (20182) Waldemar Adam > (20182) 20182 > (20182) 1.000000000000000e-002 > (20182) 3 $$$$ -ISIS- 11220416162D 61 68 0 0 0 0 0 0 0 0999 V2000 2.5762 -7.9174 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8344 -8.2818 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2636 -8.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 -9.5395 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8589 -10.2827 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9584 -8.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -3.1083 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9930 -2.4037 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0323 -3.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -4.8000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0829 -4.3875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6505 -4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -7.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 26 37 1 0 0 0 0 37 15 2 0 0 0 0 18 19 1 0 0 0 0 13 14 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 14 15 1 0 0 0 0 40 41 2 0 0 0 0 15 16 1 0 0 0 0 41 42 1 0 0 0 0 25 26 2 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 34 38 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 44 45 2 0 0 0 0 28 24 1 0 0 0 0 45 46 1 0 0 0 0 29 30 2 0 0 0 0 46 47 2 0 0 0 0 16 17 2 0 0 0 0 47 48 1 0 0 0 0 19 20 2 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 37 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 50 51 2 0 0 0 0 22 18 2 0 0 0 0 51 52 1 0 0 0 0 30 31 1 0 0 0 0 52 53 2 0 0 0 0 31 32 2 0 0 0 0 53 54 1 0 0 0 0 32 33 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 23 50 1 0 0 0 0 33 29 1 0 0 0 0 17 13 1 0 0 0 0 56 57 2 0 0 0 0 29 34 1 0 0 0 0 57 58 1 0 0 0 0 34 24 2 0 0 0 0 58 59 2 0 0 0 0 18 23 1 0 0 0 0 59 60 1 0 0 0 0 32 35 1 0 0 0 0 60 61 2 0 0 0 0 61 56 1 0 0 0 0 35 56 1 0 0 0 0 23 13 2 0 0 0 0 35 36 2 0 0 0 0 24 25 1 0 0 0 0 61 1 1 0 0 0 0 55 4 1 0 0 0 0 49 10 1 0 0 0 0 43 7 1 0 0 0 0 M CHG 8 1 1 2 -1 4 1 5 -1 7 1 8 -1 10 1 11 -1 M END > (20183) 20183 > (20183) Waldemar Adam > (20183) 20183 > (20183) 1.000000000000000e-002 > (20183) 4 $$$$ -ISIS- 11220416162D 53 60 0 0 0 0 0 0 0 0999 V2000 6.7608 -6.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9733 -6.0272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7625 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0959 -6.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4562 -7.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -6.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -7.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -6.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -5.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -6.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 -7.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -3.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 -4.5086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -4.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 -3.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 -3.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -3.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -3.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 -4.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 -4.5192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -5.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -2.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 -1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0486 -5.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4530 -6.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2814 -6.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7063 -5.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2927 -4.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4656 -4.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0467 -8.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 -8.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -9.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -9.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 -9.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 -8.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -5.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -4.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -5.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -6.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -6.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5292 -5.2917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 0.0167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -5.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -10.5500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 2 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 16 12 1 0 0 0 0 33 34 1 0 0 0 0 17 18 2 0 0 0 0 34 35 2 0 0 0 0 4 5 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 25 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 38 39 2 0 0 0 0 10 6 2 0 0 0 0 39 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 19 20 2 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 35 50 1 0 0 0 0 14 25 1 0 0 0 0 29 51 1 0 0 0 0 25 3 2 0 0 0 0 47 52 1 0 0 0 0 6 7 1 0 0 0 0 41 53 1 0 0 0 0 M END > (20184) 20184 > (20184) Waldemar Adam > (20184) 20184 > (20184) 1.000000000000000e-002 > (20184) 5 $$$$ -ISIS- 11220416162D 57 64 0 0 0 0 0 0 0 0999 V2000 6.6691 -7.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4375 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2625 -6.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -6.3583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 -12.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 16 12 1 0 0 0 0 33 34 1 0 0 0 0 17 18 2 0 0 0 0 34 35 2 0 0 0 0 4 5 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 25 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 38 39 2 0 0 0 0 10 6 2 0 0 0 0 39 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 19 20 2 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 35 50 1 0 0 0 0 14 25 1 0 0 0 0 50 51 3 0 0 0 0 25 3 2 0 0 0 0 29 52 1 0 0 0 0 6 7 1 0 0 0 0 52 53 3 0 0 0 0 1 2 1 0 0 0 0 47 54 1 0 0 0 0 26 27 2 0 0 0 0 54 55 3 0 0 0 0 27 28 1 0 0 0 0 41 56 1 0 0 0 0 2 3 1 0 0 0 0 56 57 3 0 0 0 0 M END > (20185) 20185 > (20185) Waldemar Adam > (20185) 20185 > (20185) 1.000000000000000e-002 > (20185) 6 $$$$ -ISIS- 11220416162D 61 68 0 0 0 0 0 0 0 0999 V2000 6.6691 -7.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4415 -6.3619 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8475 -7.0801 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.8604 -5.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -1.0455 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6856 -0.6336 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2566 -0.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 -6.3615 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1029 -5.6449 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0953 -7.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -11.6132 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2489 -12.0282 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6779 -12.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 16 12 1 0 0 0 0 33 34 1 0 0 0 0 17 18 2 0 0 0 0 34 35 2 0 0 0 0 4 5 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 25 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 38 39 2 0 0 0 0 10 6 2 0 0 0 0 39 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 19 20 2 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 14 25 1 0 0 0 0 25 3 2 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 35 50 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 26 27 2 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 29 53 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 28 29 2 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 47 56 1 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 41 59 1 0 0 0 0 M CHG 8 50 1 51 -1 53 1 54 -1 56 1 57 -1 59 1 60 -1 M END > (20186) 20186 > (20186) Waldemar Adam > (20186) 20186 > (20186) 1.000000000000000e-002 > (20186) 7 $$$$ -ISIS- 11220416162D 57 64 0 0 0 0 0 0 0 0999 V2000 6.6691 -7.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -7.0897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -7.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0043 -7.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -8.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 -7.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 -8.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -7.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -7.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -8.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 -4.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 -5.5711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7195 -5.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -4.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3757 -4.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2419 -4.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -4.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -5.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -5.5817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -2.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 -3.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9569 -6.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3614 -7.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1897 -7.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6146 -6.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2010 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 -5.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 -9.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -9.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -10.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -10.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -10.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 -9.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 -6.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -5.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -5.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -6.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -7.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -7.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4375 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0208 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -6.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -7.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -11.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -12.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28 29 2 0 0 0 0 3 4 1 0 0 0 0 29 30 1 0 0 0 0 13 14 2 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 22 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 32 33 2 0 0 0 0 16 12 1 0 0 0 0 33 34 1 0 0 0 0 17 18 2 0 0 0 0 34 35 2 0 0 0 0 4 5 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 25 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 38 39 2 0 0 0 0 10 6 2 0 0 0 0 39 40 1 0 0 0 0 18 19 1 0 0 0 0 40 41 2 0 0 0 0 19 20 2 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 35 50 1 0 0 0 0 14 25 1 0 0 0 0 50 51 1 0 0 0 0 25 3 2 0 0 0 0 29 52 1 0 0 0 0 6 7 1 0 0 0 0 52 53 1 0 0 0 0 1 2 1 0 0 0 0 47 54 1 0 0 0 0 26 27 2 0 0 0 0 54 55 1 0 0 0 0 27 28 1 0 0 0 0 41 56 1 0 0 0 0 2 3 1 0 0 0 0 56 57 1 0 0 0 0 M END > (20187) 20187 > (20187) Waldemar Adam > (20187) 20187 > (20187) 1.000000000000000e-002 > (20187) 8 $$$$ -ISIS- 11220416162D 85 92 0 0 0 0 0 0 0 0999 V2000 6.8858 -9.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 -8.6522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8875 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -9.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 -9.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 -9.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 -9.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -9.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -8.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -8.6415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -9.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -6.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1095 -7.1336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9362 -7.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2321 -6.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 -5.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4586 -6.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -5.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -6.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 -7.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -7.1442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3458 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -5.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 -4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -3.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 -3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 -3.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4670 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 -7.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 -8.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 -8.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8313 -7.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4177 -7.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5906 -7.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -10.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -11.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 -11.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 -12.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 -11.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 -11.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -7.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -7.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 -7.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -7.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -8.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -8.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5417 -7.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2542 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9667 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6792 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3917 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1042 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8167 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5292 -7.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -2.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 2.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -7.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 -13.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -13.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -14.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 -15.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -15.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 -16.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -17.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -18.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2417 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 -7.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -18.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 11 38 1 0 0 0 0 21 17 1 0 0 0 0 5 1 1 0 0 0 0 44 45 2 0 0 0 0 17 22 1 0 0 0 0 45 46 1 0 0 0 0 22 12 2 0 0 0 0 46 47 2 0 0 0 0 6 11 1 0 0 0 0 47 48 1 0 0 0 0 20 23 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 23 44 1 0 0 0 0 11 1 2 0 0 0 0 23 24 2 0 0 0 0 12 13 1 0 0 0 0 35 50 1 0 0 0 0 14 25 1 0 0 0 0 50 51 1 0 0 0 0 25 3 2 0 0 0 0 51 52 1 0 0 0 0 6 7 1 0 0 0 0 52 53 1 0 0 0 0 1 2 1 0 0 0 0 53 54 1 0 0 0 0 26 27 2 0 0 0 0 54 55 1 0 0 0 0 27 28 1 0 0 0 0 55 56 1 0 0 0 0 2 3 1 0 0 0 0 56 57 1 0 0 0 0 28 29 2 0 0 0 0 29 58 1 0 0 0 0 3 4 1 0 0 0 0 58 59 1 0 0 0 0 29 30 1 0 0 0 0 59 60 1 0 0 0 0 13 14 2 0 0 0 0 60 61 1 0 0 0 0 30 31 2 0 0 0 0 61 62 1 0 0 0 0 31 26 1 0 0 0 0 62 63 1 0 0 0 0 22 26 1 0 0 0 0 63 64 1 0 0 0 0 14 15 1 0 0 0 0 64 65 1 0 0 0 0 15 16 2 0 0 0 0 47 66 1 0 0 0 0 32 33 2 0 0 0 0 66 67 1 0 0 0 0 16 12 1 0 0 0 0 67 68 1 0 0 0 0 33 34 1 0 0 0 0 68 69 1 0 0 0 0 17 18 2 0 0 0 0 69 70 1 0 0 0 0 34 35 2 0 0 0 0 70 71 1 0 0 0 0 4 5 2 0 0 0 0 71 72 1 0 0 0 0 35 36 1 0 0 0 0 72 73 1 0 0 0 0 7 8 2 0 0 0 0 41 74 1 0 0 0 0 36 37 2 0 0 0 0 74 75 1 0 0 0 0 37 32 1 0 0 0 0 75 76 1 0 0 0 0 25 32 1 0 0 0 0 76 77 1 0 0 0 0 8 9 1 0 0 0 0 77 78 1 0 0 0 0 9 10 1 0 0 0 0 78 79 1 0 0 0 0 38 39 2 0 0 0 0 79 80 1 0 0 0 0 10 6 2 0 0 0 0 80 81 1 0 0 0 0 39 40 1 0 0 0 0 57 82 1 0 0 0 0 18 19 1 0 0 0 0 65 83 1 0 0 0 0 40 41 2 0 0 0 0 73 84 1 0 0 0 0 19 20 2 0 0 0 0 81 85 1 0 0 0 0 M END > (20188) 20188 > (20188) Waldemar Adam > (20188) 20188 > (20188) 1.000000000000000e-002 > (20188) 9 $$$$ -ISIS- 11220416162D 29 31 0 0 0 0 0 0 0 0999 V2000 5.8610 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 -2.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 -2.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -1.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 -1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -2.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -2.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -2.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1136 -1.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -1.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -0.1333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3167 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 -3.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 13 2 1 0 0 0 0 14 12 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 14 20 1 0 0 0 0 2 3 1 0 0 0 0 13 21 1 0 0 0 0 10 11 1 0 0 0 0 20 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 12 7 1 0 0 0 0 19 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 1 2 2 0 0 0 0 26 27 1 0 0 0 0 3 4 2 0 0 0 0 27 28 2 0 0 0 0 7 8 2 0 0 0 0 27 29 1 0 0 0 0 M END > (20189) 20189 > (20189) Waldemar Adam > (20189) 20189 > (20189) 3.000000000000000e+000 $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 4.5444 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9673 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 -1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -1.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 -0.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -0.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 1.0834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9833 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 1.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 13 2 1 0 0 0 0 14 12 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 14 20 1 0 0 0 0 2 3 1 0 0 0 0 13 21 1 0 0 0 0 10 11 1 0 0 0 0 20 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 21 24 1 0 0 0 0 12 7 1 0 0 0 0 19 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 1 2 2 0 0 0 0 26 27 1 0 0 0 0 3 4 2 0 0 0 0 27 28 1 0 0 0 0 M END > (20190) 20190 > (20190) Waldemar Adam > (20190) 20190 > (20190) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 32 36 0 0 0 0 0 0 0 0999 V2000 3.8625 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -4.7792 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.6833 -3.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -3.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 -2.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -2.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -3.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 -5.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7474 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 -4.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -4.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 -4.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9645 -6.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -6.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 -7.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -6.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3928 -6.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -5.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -5.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 -6.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -6.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -6.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -3.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9828 -2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -2.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -3.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -4.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 4 1 0 0 0 0 8 9 1 0 0 0 0 5 18 2 0 0 0 0 2 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 22 5 1 0 0 0 0 1 6 1 0 0 0 0 7 23 2 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 12 3 1 0 0 0 0 24 25 2 0 0 0 0 1 2 2 0 0 0 0 25 26 1 0 0 0 0 4 13 2 0 0 0 0 26 27 2 0 0 0 0 27 7 1 0 0 0 0 1 7 1 0 0 0 0 6 28 2 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 2 4 1 0 0 0 0 29 30 2 0 0 0 0 14 15 2 0 0 0 0 30 31 1 0 0 0 0 3 8 2 0 0 0 0 31 32 2 0 0 0 0 32 6 1 0 0 0 0 M END > (20191) 20191 > (20191) Waldemar Adam > (20191) 169-171 > (20191) 20191 > (20191) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 34 37 0 0 0 0 0 0 0 0999 V2000 5.2667 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -6.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -5.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -6.6458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -5.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -6.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2583 -7.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -7.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3097 -4.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -3.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -4.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -5.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7342 -4.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1425 -3.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 -3.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8969 -3.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4924 -3.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0419 -8.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6244 -8.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4222 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6343 -7.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0502 -7.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 -7.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -8.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -8.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -8.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 -8.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -3.1208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1333 -2.4792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0042 -8.9792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -9.6208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 4 9 1 0 0 0 0 17 18 2 0 0 0 0 1 5 1 0 0 0 0 18 19 1 0 0 0 0 6 10 1 0 0 0 0 19 20 2 0 0 0 0 20 8 1 0 0 0 0 2 3 1 0 0 0 0 9 21 2 0 0 0 0 7 11 2 0 0 0 0 21 22 1 0 0 0 0 1 6 1 0 0 0 0 22 23 2 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 24 25 2 0 0 0 0 25 9 1 0 0 0 0 12 13 2 0 0 0 0 10 26 2 0 0 0 0 5 7 1 0 0 0 0 26 27 1 0 0 0 0 13 14 1 0 0 0 0 27 28 2 0 0 0 0 2 4 1 0 0 0 0 28 29 1 0 0 0 0 14 15 2 0 0 0 0 29 30 2 0 0 0 0 30 10 1 0 0 0 0 15 7 1 0 0 0 0 13 31 1 0 0 0 0 3 8 1 0 0 0 0 18 32 1 0 0 0 0 8 16 2 0 0 0 0 23 33 1 0 0 0 0 28 34 1 0 0 0 0 M END > (20192) 20192 > (20192) Waldemar Adam > (20192) 20192 > (20192) 1.000000000000000e+000 > (20192) 6 $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 6.9251 -6.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -5.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -6.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 -6.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4112 -7.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6108 -5.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3554 -4.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0968 -5.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 -5.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7529 -6.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -7.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 -7.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 -4.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -4.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -4.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 -5.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 -6.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -6.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 -7.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 -8.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -8.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 -8.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 -8.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -9.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 -9.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1055 -9.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1093 -8.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 11 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 6 2 2 0 0 0 0 16 17 1 0 0 0 0 3 4 2 0 0 0 0 17 18 2 0 0 0 0 18 11 1 0 0 0 0 8 9 1 0 0 0 0 12 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 20 21 2 0 0 0 0 1 10 1 0 0 0 0 21 22 1 0 0 0 0 5 1 2 0 0 0 0 22 23 2 0 0 0 0 23 12 1 0 0 0 0 3 11 1 0 0 0 0 13 24 2 0 0 0 0 2 3 1 0 0 0 0 24 25 1 0 0 0 0 4 12 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 5 13 1 0 0 0 0 27 28 2 0 0 0 0 28 13 1 0 0 0 0 M END > (20193) 20193 > (20193) Waldemar Adam > (20193) 20193 > (20193) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 16 15 0 0 0 0 0 0 0 0999 V2000 3.7708 -4.6875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4833 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -5.5125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3542 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -4.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -6.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -6.3375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0500 -5.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3333 -5.5083 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -6.7458 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -6.3292 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -6.9208 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -6.9208 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -7.1625 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 0 0 0 0 1 5 1 0 0 0 0 5 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 1 6 1 0 0 0 0 10 12 1 0 0 0 0 1 2 1 0 0 0 0 10 13 1 0 0 0 0 1 7 1 0 0 0 0 9 14 1 0 0 0 0 2 4 2 0 0 0 0 9 15 1 0 0 0 0 5 8 1 0 0 0 0 9 16 1 0 0 0 0 M END > (20194) 20194 > (20194) Waldemar Adam > (20194) 20194 > (20194) 2.000000000000000e+000 > (20194) V-LG-73 $$$$ -ISIS- 11220416162D 15 15 0 0 0 0 0 0 0 0999 V2000 4.8333 -4.0666 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8333 -4.8916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6583 -4.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -4.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -3.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -4.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8250 -5.7125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1083 -6.1208 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -6.1250 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -6.5375 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.2958 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -4.8792 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -5.4667 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 8 1 0 0 0 0 4 1 1 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 4 5 2 0 0 0 0 9 11 1 0 0 0 0 1 2 1 0 0 0 0 9 12 1 0 0 0 0 1 6 1 0 0 0 0 8 13 1 0 0 0 0 2 3 1 0 0 0 0 8 14 1 0 0 0 0 1 7 1 0 0 0 0 8 15 1 0 0 0 0 M END > (20195) 20195 > (20195) Waldemar Adam > (20195) 131-132 > (20195) 20195 > (20195) 1.000000000000000e-002 > (20195) V-LG-74 > (20195) 15 April 1974 $$$$ -ISIS- 11220416162D 9 11 0 0 0 0 0 0 0 0999 V2000 2.5542 -5.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -3.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5208 -4.8750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5833 -3.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -4.2375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -5.1250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2542 -4.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -4.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 6 8 1 0 0 0 0 1 2 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 M END > (20196) 20196 > (20196) Waldemar Adam > (20196) 20196 > (20196) 1.000000000000000e-002 > (20196) IV-Omp-78 > (20196) 16.03.1982 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 2.7127 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -3.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -3.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 -2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -3.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 -3.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 -2.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -2.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -3.0292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3000 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -3.0375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2208 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 4 7 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 10 16 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > (20197) 20197 > (20197) Waldemar Adam > (20197) 193-195 > (20197) 20197 > (20197) 1.000000000000000e+000 > (20197) NTMB $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 3.8041 -4.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -4.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -3.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -3.8180 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1494 -3.1048 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1537 -4.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 -3.8125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4458 -3.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 6 7 1 0 0 0 0 4 5 1 0 0 0 0 3 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 7 1 8 -1 M END > (20198) 20198 > (20198) Waldemar Adam > (20198) 20198 > (20198) 1.000000000000000e+000 > (20198) p-nitro-dimethylanilin $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 -1.0664 -4.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -4.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -5.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -4.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2473 -4.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -5.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 -4.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 -4.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -5.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -5.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -4.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -4.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 -5.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 -5.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -4.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -4.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -4.0274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 5 7 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 7 8 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 1 0 0 0 0 16 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 2 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 M END > (20199) 20199 > (20199) Waldemar Adam > (20199) 20199 > (20199) 1.000000000000000e-002 > (20199) terphenyl $$$$ -ISIS- 11220416162D 14 16 0 0 0 0 0 0 0 0999 V2000 4.0848 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -3.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 -3.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 -4.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 -4.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -3.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -2.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -4.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 -4.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -3.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -4.5167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 1 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 13 7 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 M END > (20200) 20200 > (20200) Waldemar Adam > (20200) 20200 > (20200) 1.000000000000000e+001 > (20200) 2-mercaptoperimidin $$$$ -ISIS- 11220416162D 18 21 0 0 0 0 0 0 0 0999 V2000 4.7792 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -4.7765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 -3.4339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 -3.4391 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -3.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -4.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -4.7671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -4.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -4.9208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -3.2708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 -4.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 -4.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 -4.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 -3.2872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 2 14 1 0 0 0 0 1 2 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 5 12 1 0 0 0 0 8 1 2 0 0 0 0 13 14 2 0 0 0 0 13 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 4 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (20201) 20201 > (20201) Waldemar Adam > (20201) 20201 > (20201) 1.600000000000000e+000 > (20201) BEDT-TTF > (20201) J. Buchberger, 14.02.86 $$$$ -ISIS- 11220416162D 20 22 0 0 0 0 0 0 0 0999 V2000 3.8610 -2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -3.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -3.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 -2.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -2.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -2.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -3.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -3.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -2.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -4.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 3 4 2 0 0 0 0 14 15 2 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 9 2 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 4 5 1 0 0 0 0 5 20 2 0 0 0 0 M END > (20202) 20202 > (20202) Waldemar Adam > (20202) 20202 > (20202) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 5.9819 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -6.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 -6.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -5.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -6.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -6.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -5.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -7.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 M END > (20203) 20203 > (20203) Waldemar Adam > (20203) 20203 > (20203) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 5.9819 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -6.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 -6.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -5.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -6.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -6.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -5.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -7.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 1 1 0 0 0 0 7 13 1 0 0 0 0 M END > (20204) 20204 > (20204) Waldemar Adam > (20204) 20204 > (20204) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 5.9819 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -6.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 -6.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -5.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -6.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -6.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -5.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -7.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 5 13 2 0 0 0 0 M END > (20205) 20205 > (20205) Waldemar Adam > (20205) 20205 > (20205) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 13 14 0 0 0 0 0 0 0 0999 V2000 5.9819 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -6.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 -6.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 -5.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -5.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -5.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -6.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 -6.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -5.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -7.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -6.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 M END > (20206) 20206 > (20206) Waldemar Adam > (20206) 20206 > (20206) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 20 23 0 0 0 0 0 0 0 0999 V2000 6.3667 -4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -4.4868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2183 -4.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -3.7541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7083 -4.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -2.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2876 -5.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5547 -4.8618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1392 -4.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -5.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6916 -3.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -4.1291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6291 -4.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -5.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 6 9 1 0 0 0 0 12 20 1 0 0 0 0 10 20 2 0 0 0 0 M END > (20207) 20207 > (20207) Waldemar Adam > (20207) 20207 > (20207) 1.000000000000000e-001 > (20207) II-YAN-43 II-YAN-45 and others $$$$ -ISIS- 11220416162D 22 27 0 0 0 0 0 0 0 0999 V2000 3.3004 -5.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -5.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1049 -5.6878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6530 -5.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8576 -5.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -5.3063 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1022 -4.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -4.1774 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9372 -4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -4.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -5.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 -4.9580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3138 -5.4166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8620 -5.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0665 -5.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -5.0351 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3112 -4.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -3.9062 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1462 -4.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -4.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -5.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -5.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 2 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 13 17 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 20 18 1 0 0 0 0 18 19 1 0 0 0 0 6 10 1 0 0 0 0 16 21 1 0 0 0 0 10 8 1 0 0 0 0 21 22 2 0 0 0 0 22 2 1 0 0 0 0 M END > (20208) 20208 > (20208) Waldemar Adam > (20208) 20208 > (20208) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 13 15 0 0 0 0 0 0 0 0999 V2000 2.2182 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 0.0958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0566 -0.3524 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9730 0.8334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0162 -0.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4285 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 0.8417 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -0.7208 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 1 2 2 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 1 4 1 0 0 0 0 10 11 2 0 0 0 0 11 8 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 5 3 1 0 0 0 0 6 13 1 0 0 0 0 M END > (20209) 20209 > (20209) Waldemar Adam > (20209) 20209 > (20209) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 2.7743 -3.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -3.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 -3.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -2.9709 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1667 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -4.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 -4.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 -4.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 4 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 5 2 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 4 6 2 0 0 0 0 11 12 2 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 M END > (20210) 20210 > (20210) Waldemar Adam > (20210) liquid > (20210) 20210 > (20210) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 1.8669 -3.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -4.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -4.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 -3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -3.7750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5125 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -3.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6542 -4.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -3.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -5.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 M END > (20211) 20211 > (20211) Waldemar Adam > (20211) 55-56 > (20211) 20211 > (20211) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0208 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 -6.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8417 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -6.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -7.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6667 -7.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -8.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -5.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -6.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -7.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -8.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -6.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 1 5 2 0 0 0 0 9 11 1 0 0 0 0 4 7 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 7 13 1 0 0 0 0 5 6 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 13 16 2 0 0 0 0 2 4 1 0 0 0 0 1 17 1 0 0 0 0 6 8 1 0 0 0 0 5 18 1 0 0 0 0 M END > (20212) 20212 > (20212) Waldemar Adam > (20212) 20212 > (20212) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 24 27 0 0 0 0 0 0 0 0999 V2000 1.7360 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -4.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -4.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -4.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 -3.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -4.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 -4.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -3.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 -5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 -4.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2216 -3.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0789 -5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0771 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -5.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 -6.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 1 10 1 0 0 0 0 20 21 2 0 0 0 0 21 14 1 0 0 0 0 10 7 2 0 0 0 0 13 22 1 0 0 0 0 22 19 2 0 0 0 0 2 3 1 0 0 0 0 21 23 1 0 0 0 0 3 11 1 0 0 0 0 23 24 1 0 0 0 0 11 23 2 0 0 0 0 M END > (20213) 20213 > (20213) Waldemar Adam > (20213) 20213 > (20213) 1.000000000000000e-001 > (20213) III-NMC-319 > (20213) cis trans alfa-Naphthyl $$$$ -ISIS- 11220416162D 9 8 0 0 0 0 0 0 0 0999 V2000 7.9875 -5.4375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -6.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -7.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 -7.4985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -7.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 -6.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -5.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -5.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -7.4917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 3 4 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 2 3 2 0 0 0 0 7 8 1 0 0 0 0 4 5 2 0 0 0 0 3 9 1 0 0 0 0 M END > (20214) 20214 > (20214) Waldemar Adam > (20214) 220-223 > (20214) 20214 > (20214) 5.000000000000000e+000 > (20214) 2-mercapto-4methyl-pyrimidin hydrochloride $$$$ -ISIS- 11220416162D 6 5 0 0 0 0 0 0 0 0999 V2000 3.8625 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -4.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -4.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3375 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -4.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 4 0 0 0 3 5 1 0 0 0 0 2 3 1 4 0 0 0 4 6 1 0 0 0 0 M END > (20215) 20215 > (20215) Waldemar Adam > (20215) liquid > (20215) 20215 > (20215) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 8 8 0 0 0 0 0 0 0 0999 V2000 3.5500 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -2.8755 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3750 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -4.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8000 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 2 1 2 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 6 7 1 0 0 0 0 1 3 1 0 0 0 0 6 8 1 0 0 0 0 M END > (20216) 20216 > (20216) Waldemar Adam > (20216) liquid > (20216) 20216 > (20216) 6.000000000000000e+000 $$$$ -ISIS- 11220416162D 6 7 0 0 0 0 0 0 0 0999 V2000 5.8902 -3.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 -2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -3.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -3.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 4 6 1 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 6 3 2 0 0 0 0 M END > (20217) 20217 > (20217) Waldemar Adam > (20217) liquid > (20217) 20217 > (20217) 8.500000000000001e-001 $$$$ -ISIS- 11220416162D 16 16 0 0 0 0 0 0 0 0999 V2000 4.4875 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5125 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -6.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 4 5 2 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 2 0 0 0 0 6 7 2 0 0 0 0 11 14 2 0 0 0 0 3 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 13 1 0 0 0 0 M END > (20218) 20218 > (20218) Waldemar Adam > (20218) 20218 > (20218) 1.000000000000000e+000 > (20218) (16)-Annulen $$$$ -ISIS- 11220416162D 16 17 0 0 0 0 0 0 0 0999 V2000 3.9583 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -4.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -4.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9844 -4.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 -5.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -5.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -5.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 -5.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 -5.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -5.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 -4.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -4.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 1 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 11 4 1 0 0 0 0 2 6 1 0 0 0 0 3 12 2 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 4 7 2 0 0 0 0 13 14 2 0 0 0 0 1 4 1 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 3 1 0 0 0 0 M END > (20219) 20219 > (20219) Waldemar Adam > (20219) 64-66 > (20219) 20219 > (20219) 1.000000000000000e-001 > (20219) II-NMC-392 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 3.4886 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -5.9205 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2972 -6.3832 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8495 -6.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 -6.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 -5.9976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2945 -5.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 -4.8645 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1295 -5.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -5.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -6.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0292 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 -7.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 -5.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -6.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 -7.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -7.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 8 1 0 0 0 0 8 9 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 1 3 1 0 0 0 0 11 13 1 0 0 0 0 2 4 1 0 0 0 0 12 14 2 0 0 0 0 3 5 1 0 0 0 0 12 15 1 0 0 0 0 4 6 1 0 0 0 0 15 16 1 0 0 0 0 5 6 1 0 0 0 0 13 17 2 0 0 0 0 7 8 1 0 0 0 0 13 18 1 0 0 0 0 3 7 1 0 0 0 0 M END > (20220) 20220 > (20220) Waldemar Adam > (20220) 20220 > (20220) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 32 36 0 0 0 0 0 0 0 0999 V2000 3.2378 -3.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -4.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -4.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -3.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -4.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -3.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9300 -2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2799 -2.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 -5.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 -5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 -5.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2468 -4.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6627 -4.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -1.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -1.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -2.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 -3.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 -4.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -5.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -6.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -6.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -5.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 2 8 2 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 10 18 2 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 7 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 2 0 0 0 0 22 10 1 0 0 0 0 8 11 1 0 0 0 0 11 23 2 0 0 0 0 5 6 1 0 0 0 0 23 24 1 0 0 0 0 8 12 1 0 0 0 0 24 25 2 0 0 0 0 6 1 2 0 0 0 0 25 26 1 0 0 0 0 9 13 2 0 0 0 0 26 27 2 0 0 0 0 27 11 1 0 0 0 0 1 2 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 5 7 2 0 0 0 0 29 30 2 0 0 0 0 14 15 2 0 0 0 0 30 31 1 0 0 0 0 3 4 2 0 0 0 0 31 32 2 0 0 0 0 32 12 1 0 0 0 0 M END > (20221) 20221 > (20221) Waldemar Adam > (20221) 20221 > (20221) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 32 33 0 0 0 0 0 0 0 0999 V2000 3.7628 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -4.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -4.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5761 -4.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -4.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -3.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -2.8167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5875 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -4.1125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -5.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5750 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 -4.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8724 -4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2857 -4.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -3.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0459 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 -4.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 -2.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0333 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0333 -3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -5.4167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0375 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0375 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 5 17 1 0 0 0 0 17 18 2 0 0 0 0 7 9 1 0 0 0 0 18 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 7 10 1 0 0 0 0 20 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 2 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 6 2 0 0 0 0 21 24 2 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 3 13 1 0 0 0 0 25 27 1 0 0 0 0 1 2 2 0 0 0 0 25 28 1 0 0 0 0 13 14 1 0 0 0 0 20 29 1 0 0 0 0 1 7 1 0 0 0 0 29 30 1 0 0 0 0 13 15 1 0 0 0 0 29 31 1 0 0 0 0 3 4 2 0 0 0 0 29 32 1 0 0 0 0 13 16 1 0 0 0 0 M END > (20222) 20222 > (20222) Waldemar Adam > (20222) 20222 > (20222) 1.000000000000000e+000 > (20222) VI-WA-5 $$$$ -ISIS- 11220416162D 33 34 0 0 0 0 0 0 0 0999 V2000 0.3628 -0.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -1.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 -1.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 0.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8167 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -2.1375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8292 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6583 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -2.1417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6625 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.0042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 -0.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 7 9 1 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 7 10 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 2 11 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 5 6 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 6 1 1 0 0 0 0 24 25 1 0 0 0 0 3 12 1 0 0 0 0 24 26 1 0 0 0 0 1 2 2 0 0 0 0 24 27 1 0 0 0 0 12 13 1 0 0 0 0 19 28 1 0 0 0 0 1 7 1 0 0 0 0 28 29 1 0 0 0 0 12 14 1 0 0 0 0 28 30 1 0 0 0 0 3 4 2 0 0 0 0 28 31 1 0 0 0 0 12 15 1 0 0 0 0 16 32 1 0 0 0 0 11 33 1 0 0 0 0 M END > (20223) 20223 > (20223) Waldemar Adam > (20223) 20223 > (20223) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 35 36 0 0 0 0 0 0 0 0999 V2000 3.9211 -5.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -7.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -6.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -5.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7458 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -6.3292 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -7.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7333 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7958 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 -7.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -7.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4440 -6.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -5.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -6.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -5.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1917 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -7.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1958 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1958 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.5083 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -7.1583 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 10.0917 -6.3333 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 7 9 1 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 7 10 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 2 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 6 2 0 0 0 0 21 24 1 0 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 3 13 1 0 0 0 0 25 27 1 0 0 0 0 1 2 2 0 0 0 0 25 28 1 0 0 0 0 13 14 1 0 0 0 0 20 29 1 0 0 0 0 1 7 1 0 0 0 0 29 30 1 0 0 0 0 13 15 1 0 0 0 0 29 31 1 0 0 0 0 3 4 2 0 0 0 0 29 32 1 0 0 0 0 13 16 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 7 8 1 0 0 0 0 24 35 1 0 0 0 0 M END > (20224) 20224 > (20224) Waldemar Adam > (20224) 20224 > (20224) 2.000000000000000e+000 > (20224) VI-WA-6 $$$$ -ISIS- 11220416162D 32 33 0 0 0 0 0 0 0 0999 V2000 4.3253 -5.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 -7.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5535 -6.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 -5.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1500 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -7.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1375 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6106 -7.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4349 -7.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8482 -6.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4313 -5.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6084 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6708 -6.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -5.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5958 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0167 -7.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.6000 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6000 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -5.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 7 9 1 0 0 0 0 17 18 2 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 7 10 1 0 0 0 0 19 20 2 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 2 11 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 5 6 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 6 1 1 0 0 0 0 24 25 1 0 0 0 0 3 12 1 0 0 0 0 24 26 1 0 0 0 0 1 2 2 0 0 0 0 24 27 1 0 0 0 0 12 13 1 0 0 0 0 19 28 1 0 0 0 0 1 7 1 0 0 0 0 28 29 1 0 0 0 0 12 14 1 0 0 0 0 28 30 1 0 0 0 0 3 4 2 0 0 0 0 28 31 1 0 0 0 0 12 15 1 0 0 0 0 16 32 2 0 0 0 0 M END > (20225) 20225 > (20225) Waldemar Adam > (20225) 20225 > (20225) 1.000000000000000e+001 > (20225) VI-WA-68 > (20225) 24-1-1969 $$$$ -ISIS- 11220416162D 33 34 0 0 0 0 0 0 0 0999 V2000 3.9211 -5.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -6.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -7.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7345 -7.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -6.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -5.0333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7458 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 -4.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -5.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -7.6292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7333 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -8.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.3333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7958 -6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 -7.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -7.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4440 -6.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 -5.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -6.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6083 -5.0292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1917 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -4.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -7.6333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1958 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1958 -7.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0250 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -5.5083 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -7.1583 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 7 9 1 0 0 0 0 17 18 2 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 7 10 1 0 0 0 0 19 20 2 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 2 11 1 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 5 6 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 6 1 1 0 0 0 0 24 25 1 0 0 0 0 3 12 1 0 0 0 0 24 26 1 0 0 0 0 1 2 2 0 0 0 0 24 27 1 0 0 0 0 12 13 1 0 0 0 0 19 28 1 0 0 0 0 1 7 1 0 0 0 0 28 29 1 0 0 0 0 12 14 1 0 0 0 0 28 30 1 0 0 0 0 3 4 2 0 0 0 0 28 31 1 0 0 0 0 12 15 1 0 0 0 0 16 32 1 0 0 0 0 7 8 1 0 0 0 0 16 33 1 0 0 0 0 M END > (20226) 20226 > (20226) Waldemar Adam > (20226) 20226 > (20226) 5.000000000000000e+000 > (20226) V-WA-75 $$$$ -ISIS- 11220416162D 30 33 0 0 0 0 0 0 0 0999 V2000 4.1750 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -4.1875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -5.6167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -5.4875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -4.3167 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -3.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -2.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -2.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -3.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 -3.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -3.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 -3.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 -2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 -2.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 -2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -7.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 -7.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 -7.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0433 -7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -6.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -5.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 -6.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -7.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -7.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 -6.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 10 1 0 0 0 0 4 8 1 0 0 0 0 7 16 2 0 0 0 0 16 17 1 0 0 0 0 5 9 1 0 0 0 0 17 18 2 0 0 0 0 1 5 1 0 0 0 0 18 19 1 0 0 0 0 6 10 1 0 0 0 0 19 20 2 0 0 0 0 20 7 1 0 0 0 0 2 3 1 0 0 0 0 8 21 2 0 0 0 0 10 11 2 0 0 0 0 21 22 1 0 0 0 0 1 6 1 0 0 0 0 22 23 2 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 24 25 2 0 0 0 0 25 8 1 0 0 0 0 12 13 2 0 0 0 0 9 26 2 0 0 0 0 3 7 1 0 0 0 0 26 27 1 0 0 0 0 13 14 1 0 0 0 0 27 28 2 0 0 0 0 2 4 1 0 0 0 0 28 29 1 0 0 0 0 14 15 2 0 0 0 0 29 30 2 0 0 0 0 30 9 1 0 0 0 0 M END > (20227) 20227 > (20227) Waldemar Adam > (20227) 20227 > (20227) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 1.5833 -7.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -6.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -6.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0042 -7.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9333 -6.7292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3417 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -5.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -6.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -8.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -7.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -7.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -7.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 5 1 0 0 0 0 8 10 1 0 0 0 0 4 6 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 7 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 2 0 0 0 0 5 7 1 0 0 0 0 13 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 0 0 0 0 1 4 1 0 0 0 0 16 17 1 0 0 0 0 M END > (20228) 20228 > (20228) Waldemar Adam > (20228) 20228 > (20228) 1.000000000000000e-002 > (20228) II-FPM-28 $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 2.5069 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -1.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 -1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -1.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 2.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 -2.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -3.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 -2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 11 2 0 0 0 0 2 3 1 0 0 0 0 10 15 1 0 0 0 0 9 16 1 0 0 0 0 7 8 1 0 0 0 0 3 4 2 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 1 2 2 0 0 0 0 15 17 2 0 0 0 0 1 10 1 0 0 0 0 17 18 1 0 0 0 0 10 7 2 0 0 0 0 18 19 2 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 11 12 1 0 0 0 0 20 21 2 0 0 0 0 21 15 1 0 0 0 0 5 6 2 0 0 0 0 16 22 2 0 0 0 0 12 13 2 0 0 0 0 22 23 1 0 0 0 0 13 8 1 0 0 0 0 23 24 2 0 0 0 0 6 1 1 0 0 0 0 24 25 1 0 0 0 0 7 14 1 0 0 0 0 25 26 2 0 0 0 0 26 16 1 0 0 0 0 M END > (20229) 20229 > (20229) Waldemar Adam > (20229) 20229 > (20229) 6.500000000000000e-002 > (20229) DPAS $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 3.1000 -4.4958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3875 -4.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3865 -4.9066 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3993 -4.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -4.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -3.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -3.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -3.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -5.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -5.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -5.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 2 9 1 0 0 0 0 9 6 1 0 0 0 0 2 1 1 0 0 0 0 1 10 1 0 0 0 0 3 2 1 0 0 0 0 10 11 2 0 0 0 0 1 3 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 13 14 2 0 0 0 0 5 6 1 0 0 0 0 13 15 1 0 0 0 0 M END > (20230) 20230 > (20230) Waldemar Adam > (20230) 217 > (20230) 20230 > (20230) 3.900000000000000e-001 > (20230) II-FPM-36 $$$$ -ISIS- 11220416162D 14 16 0 0 0 0 0 0 0 0999 V2000 -0.2698 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -5.2121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5347 -5.6707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0828 -5.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 -5.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -5.2893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5278 -4.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -4.1603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3670 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 -4.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -4.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -5.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 8 1 0 0 0 0 8 9 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 1 3 1 0 0 0 0 12 13 2 0 0 0 0 2 4 1 0 0 0 0 12 14 1 0 0 0 0 M END > (20231) 20231 > (20231) Waldemar Adam > (20231) 20231 > (20231) 5.000000000000000e-001 > (20231) 1-adamantilacetic acid $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 3.8333 -4.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -4.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 -4.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -4.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -5.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -5.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -5.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 -5.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 -4.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -4.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 3 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 1 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 2 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 2 0 0 0 0 14 4 1 0 0 0 0 M END > (20232) 20232 > (20232) Waldemar Adam > (20232) 20232 > (20232) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 5.1235 -5.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 -6.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8274 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5423 -6.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -5.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8339 -5.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -6.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -5.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 -6.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -6.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 -5.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -4.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -7.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -8.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -9.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 -2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 -1.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -0.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -9.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 -10.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -10.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -10.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -9.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 11 2 0 0 0 0 3 4 2 0 0 0 0 10 15 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 15 17 3 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 9 2 1 0 0 0 0 16 19 3 0 0 0 0 4 5 1 0 0 0 0 19 20 1 0 0 0 0 1 10 1 0 0 0 0 18 21 2 0 0 0 0 10 7 2 0 0 0 0 21 22 1 0 0 0 0 2 3 1 0 0 0 0 22 23 2 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 24 25 2 0 0 0 0 25 18 1 0 0 0 0 6 1 1 0 0 0 0 20 26 2 0 0 0 0 12 13 2 0 0 0 0 26 27 1 0 0 0 0 13 8 1 0 0 0 0 27 28 2 0 0 0 0 1 2 2 0 0 0 0 28 29 1 0 0 0 0 7 14 1 0 0 0 0 29 30 2 0 0 0 0 30 20 1 0 0 0 0 M END > (20233) 20233 > (20233) Waldemar Adam > (20233) 20233 > (20233) 5.000000000000000e+000 $$$$ -ISIS- 11220416162D 13 13 0 0 0 0 0 0 0 0999 V2000 1.8042 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -4.9625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -5.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -5.6825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0354 -4.9700 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6273 -4.2506 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2083 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -3.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -6.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -5.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 4 9 1 0 0 0 0 2 3 1 0 0 0 0 4 10 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 11 13 1 0 0 0 0 M END > (20234) 20234 > (20234) Waldemar Adam > (20234) 20234 > (20234) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5527 -3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -4.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -4.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 -4.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -2.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -5.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -2.8333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -4.4917 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -4.4875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -2.8375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 5 6 1 0 0 0 0 1 12 1 0 0 0 0 M END > (20235) 20235 > (20235) Waldemar Adam > (20235) 20235 > (20235) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 30 34 0 0 0 0 0 0 0 0999 V2000 5.2694 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 -6.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9831 -7.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6995 -6.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6966 -5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 -5.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -7.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -7.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -5.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8362 -5.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8312 -4.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4008 -4.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 -7.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 -8.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8234 -7.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8220 -7.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1134 -6.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -6.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -7.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -8.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 -7.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 -4.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -4.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -4.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -5.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 -5.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 7 1 0 0 0 0 8 16 2 0 0 0 0 5 7 1 0 0 0 0 16 17 1 0 0 0 0 4 5 2 0 0 0 0 17 18 2 0 0 0 0 4 8 1 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 19 20 2 0 0 0 0 20 8 1 0 0 0 0 2 9 1 0 0 0 0 9 21 2 0 0 0 0 5 6 1 0 0 0 0 21 22 1 0 0 0 0 1 10 1 0 0 0 0 22 23 2 0 0 0 0 6 1 1 0 0 0 0 23 24 1 0 0 0 0 7 11 2 0 0 0 0 24 25 2 0 0 0 0 25 9 1 0 0 0 0 1 2 2 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 12 13 2 0 0 0 0 28 29 1 0 0 0 0 3 4 1 0 0 0 0 29 30 2 0 0 0 0 30 10 1 0 0 0 0 M END > (20236) 20236 > (20236) Waldemar Adam > (20236) 20236 > (20236) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 40 47 0 0 0 0 0 0 0 0999 V2000 4.0959 -7.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -7.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -7.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 -8.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -8.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -7.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -5.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -5.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -4.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -4.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -5.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 -5.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -6.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -7.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -7.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -7.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -8.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 -8.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 -7.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 -5.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 -4.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -4.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -5.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -6.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -6.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -5.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -5.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -4.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -5.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -5.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 -4.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -4.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 -4.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 -5.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 14 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 12 7 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 1 1 0 0 0 0 14 26 1 0 0 0 0 26 20 1 0 0 0 0 25 15 1 0 0 0 0 12 13 1 0 0 0 0 26 27 2 0 0 0 0 13 2 1 0 0 0 0 27 28 1 0 0 0 0 1 7 1 0 0 0 0 28 29 1 0 0 0 0 28 13 2 0 0 0 0 1 2 2 0 0 0 0 29 30 2 0 0 0 0 3 4 2 0 0 0 0 30 31 1 0 0 0 0 14 15 2 0 0 0 0 31 32 2 0 0 0 0 7 8 2 0 0 0 0 32 33 1 0 0 0 0 15 16 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 27 35 1 0 0 0 0 16 17 2 0 0 0 0 35 36 2 0 0 0 0 8 9 1 0 0 0 0 36 37 1 0 0 0 0 17 18 1 0 0 0 0 37 38 2 0 0 0 0 4 5 1 0 0 0 0 38 39 1 0 0 0 0 18 19 2 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 M END > (20237) 20237 > (20237) Waldemar Adam > (20237) 20237 > (20237) 5.000000000000000e-003 $$$$ -ISIS- 11220416162D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1458 -3.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -3.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 -3.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 3 0 0 0 0 M END > (20238) 20238 > (20238) Waldemar Adam > (20238) 20238 > (20238) 1.000000000000000e-002 > (20238) A 137 $$$$ -ISIS- 11220416162D 14 16 0 0 0 0 0 0 0 0999 V2000 -0.1114 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -4.7121 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6930 -5.1707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2412 -4.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 -5.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -4.7893 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6862 -4.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 -3.6603 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5253 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.9704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7042 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -2.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -4.3792 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 3 7 1 0 0 0 0 2 9 1 0 0 0 0 6 10 1 0 0 0 0 10 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 1 2 1 0 0 0 0 11 12 2 0 0 0 0 1 3 1 0 0 0 0 11 13 1 0 0 0 0 2 4 1 0 0 0 0 10 14 1 0 0 0 0 M END > (20239) 20239 > (20239) Waldemar Adam > (20239) 20239 > (20239) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 17 18 0 0 0 0 0 0 0 0999 V2000 4.8277 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -4.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -4.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2465 -4.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -4.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 -4.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -3.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.6708 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3833 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -4.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -4.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 2 0 0 0 0 3 4 2 0 0 0 0 12 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (20240) 20240 > (20240) Waldemar Adam > (20240) 20240 > (20240) 1.400000000000000e+000 > (20240) Naproxen $$$$ -ISIS- 11220416162D 8 9 0 0 0 0 0 0 0 0999 V2000 1.3834 -4.9163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -4.5743 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2308 -4.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -4.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 -3.8416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2792 -4.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -2.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > (20241) 20241 > (20241) Waldemar Adam > (20241) 20241 > (20241) 8.000000000000000e-001 $$$$ -ISIS- 11220416162D 16 18 0 0 0 0 0 0 0 0999 V2000 5.0583 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -5.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8165 -4.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -7.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -5.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6000 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -6.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1250 -7.0208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9458 -6.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9750 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -6.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -7.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -7.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 10 9 1 0 0 0 0 6 2 1 0 0 0 0 10 2 1 0 0 0 0 2 1 1 0 0 0 0 8 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 2 0 0 0 0 3 2 1 0 0 0 0 11 13 1 0 0 0 0 6 7 1 0 0 0 0 9 14 1 0 0 0 0 1 3 1 0 0 0 0 14 15 2 0 0 0 0 7 8 1 0 0 0 0 14 16 1 0 0 0 0 M END > (20242) 20242 > (20242) Waldemar Adam > (20242) 20242 > (20242) 2.500000000000000e-002 > (20242) IV-ODL-43.1 $$$$ -ISIS- 11220416162D 15 17 0 0 0 0 0 0 0 0999 V2000 4.3125 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -1.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0623 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -2.3042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7042 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -3.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2000 -3.2042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2083 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 -3.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -4.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -2.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 10 9 1 0 0 0 0 6 2 1 0 0 0 0 10 2 1 0 0 0 0 2 1 1 0 0 0 0 8 11 1 0 0 0 0 4 6 1 0 0 0 0 11 12 2 0 0 0 0 3 2 1 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 1 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 11 15 1 0 0 0 0 M END > (20243) 20243 > (20243) Waldemar Adam > (20243) 97-98 > (20243) 20243 > (20243) 2.500000000000000e-002 > (20243) IV-ODL-38.1 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8498 -5.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -5.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -7.3845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -7.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -6.6972 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9000 -6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -5.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6125 -6.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6750 -4.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5500 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 -7.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -6.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -5.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -7.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 10 13 1 0 0 0 0 3 4 1 0 0 0 0 10 14 1 0 0 0 0 4 5 1 0 0 0 0 9 15 1 0 0 0 0 5 1 1 0 0 0 0 6 16 2 0 0 0 0 16 5 1 0 0 0 0 2 3 1 0 0 0 0 1 17 2 0 0 0 0 1 2 1 0 0 0 0 4 18 2 0 0 0 0 M END > (20244) 20244 > (20244) Waldemar Adam > (20244) 20244 > (20244) 5.000000000000000e-002 > (20244) VHI-ODL-22.1 $$$$ -ISIS- 11220416162D 13 16 0 0 0 0 0 0 0 0999 V2000 3.4611 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 -3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -3.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -2.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -2.4792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4792 -3.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7708 -1.8250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3500 -2.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2000 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -1.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 8 1 0 0 0 0 4 5 1 0 0 0 0 7 10 1 0 0 0 0 2 3 1 0 0 0 0 8 11 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 6 1 1 0 0 0 0 9 13 1 0 0 0 0 13 12 2 0 0 0 0 M END > (20245) 20245 > (20245) Waldemar Adam > (20245) 20245 > (20245) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 10 10 0 0 0 0 0 0 0 0999 V2000 4.1125 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -5.9208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5365 -5.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -4.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8245 -4.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2333 -3.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -6.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 2 1 0 0 0 0 6 8 1 0 0 0 0 1 6 1 0 0 0 0 3 9 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 M END > (20246) 20246 > (20246) Waldemar Adam > (20246) liquid > (20246) 20246 > (20246) 3.800000000000000e+000 > (20246) I-FPM-28.1 $$$$ -ISIS- 11220416162D 30 35 0 0 0 0 0 0 0 0999 V2000 5.5152 -5.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5057 -5.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -6.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9298 -5.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 -5.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2276 -4.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0867 -5.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -4.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -5.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -5.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 -6.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -5.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5266 -3.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 -3.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -2.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 -3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -2.1805 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6777 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -3.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -4.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -6.3005 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8125 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 0 0 0 0 13 22 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 23 24 2 0 0 0 0 12 7 1 0 0 0 0 24 25 1 0 0 0 0 25 20 2 0 0 0 0 6 1 1 0 0 0 0 19 26 2 0 0 0 0 26 23 1 0 0 0 0 1 2 2 0 0 0 0 21 27 2 0 0 0 0 27 7 1 0 0 0 0 13 14 2 0 0 0 0 27 1 1 0 0 0 0 12 28 1 0 0 0 0 28 2 1 0 0 0 0 3 4 2 0 0 0 0 22 29 1 0 0 0 0 14 15 1 0 0 0 0 28 30 1 0 0 0 0 M END > (20247) 20247 > (20247) Waldemar Adam > (20247) 20247 > (20247) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 2.3118 -1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.1033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -0.8459 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7042 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 -2.1222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -2.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -2.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6127 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -3.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -3.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5583 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 5 2 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 4 6 2 0 0 0 0 11 12 2 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 7 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 6 7 1 0 0 0 0 12 15 1 0 0 0 0 1 4 1 0 0 0 0 15 16 2 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 7 9 1 0 0 0 0 M END > (20248) 20248 > (20248) Waldemar Adam > (20248) 61 > (20248) 20248 > (20248) 7.000000000000001e-002 $$$$ -ISIS- 11220416162D 28 31 0 0 0 0 0 0 0 0999 V2000 6.2208 -4.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5111 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -4.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 -5.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -3.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 -3.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 -4.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -4.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 -3.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 -2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -5.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6458 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -4.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4667 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1833 -4.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1796 -5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8912 -5.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6057 -5.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6040 -4.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 -4.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3202 -5.9217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3203 -6.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0346 -5.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7369 -6.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 14 1 0 0 0 0 4 7 2 0 0 0 0 14 15 1 0 0 0 0 2 3 2 0 0 0 0 13 16 1 1 0 0 0 7 8 1 0 0 0 0 17 16 1 1 0 0 0 15 17 1 0 0 0 0 1 8 1 0 0 0 0 17 18 1 0 0 0 0 1 9 1 0 0 0 0 17 19 1 0 0 0 0 9 6 1 0 0 0 0 19 20 2 0 0 0 0 6 5 2 0 0 0 0 20 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 2 0 0 0 0 5 2 1 0 0 0 0 22 23 1 0 0 0 0 3 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 6 7 1 0 0 0 0 22 25 1 0 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 1 13 1 1 0 0 0 25 28 1 0 0 0 0 M END > (20249) 20249 > (20249) Shu-Kun Lin > (20249) 183-184 > (20249) 20249 > (20249) 1.820000000000000e-001 > (20249) Lin7/2 Rf 0.15, $$$$ -ISIS- 11220416162D 14 14 0 0 0 0 0 0 0 0999 V2000 4.2708 -13.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -13.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -12.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 -11.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -11.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -12.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 -12.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9417 -12.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 -12.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3750 -12.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -12.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -11.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -11.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8083 -12.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 7 12 1 0 0 0 0 6 1 1 0 0 0 0 11 13 2 0 0 0 0 1 2 2 0 0 0 0 11 14 1 0 0 0 0 M END > (20250) 20250 > (20250) Waldemar Adam > (20250) 20250 > (20250) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 16 18 0 0 0 0 0 0 0 0999 V2000 5.5902 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 -4.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 -4.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -3.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -3.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 -4.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 -4.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8797 -3.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -4.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -4.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -5.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 2 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 1 2 2 0 0 0 0 7 14 1 0 0 0 0 14 11 2 0 0 0 0 3 4 2 0 0 0 0 10 15 1 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 M END > (20251) 20251 > (20251) Waldemar Adam > (20251) 20251 > (20251) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 14 13 0 0 0 0 0 0 0 0999 V2000 -1.0667 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -4.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -4.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -4.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 -4.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 -4.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 M END > (20252) 20252 > (20252) Waldemar Adam > (20252) liquid > (20252) 20252 > (20252) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 27 30 0 0 0 0 0 0 0 0999 V2000 5.5667 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 -5.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3588 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1419 -4.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3366 -4.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -4.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 -7.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 -8.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -8.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0267 -7.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 -6.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -6.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -4.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -4.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -4.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 -5.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -5.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -6.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -8.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -8.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7332 -7.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 16 18 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 15 16 1 0 0 0 0 21 22 2 0 0 0 0 22 16 1 0 0 0 0 15 1 2 0 0 0 0 17 23 2 0 0 0 0 15 17 1 0 0 0 0 M END > (20253) 20253 > (20253) Waldemar Adam > (20253) 140 > (20253) 20253 > (20253) 3.000000000000000e+000 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 1.7708 -0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -1.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 -2.0260 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0383 -1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -0.6911 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1536 -0.7127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6424 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -2.0465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8944 -1.8231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 4 7 2 0 0 0 0 5 1 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 1 2 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 2 3 1 0 0 0 0 5 15 1 0 0 0 0 3 4 1 0 0 0 0 5 16 1 0 0 0 0 4 5 1 0 0 0 0 3 17 1 0 0 0 0 7 8 1 0 0 0 0 3 18 1 0 0 0 0 M END > (20254) 20254 > (20254) Waldemar Adam > (20254) 20254 > (20254) 1.400000000000000e+000 $$$$ -ISIS- 11220416162D 22 23 0 0 0 0 0 0 0 0999 V2000 2.1083 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 -3.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8208 -3.7542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8833 -2.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7625 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -4.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -4.6750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3083 -3.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -4.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 -6.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -3.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -5.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -5.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 7 11 2 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 3 1 0 0 0 0 12 13 1 0 0 0 0 3 6 1 0 0 0 0 12 14 1 0 0 0 0 6 7 1 0 0 0 0 13 15 2 0 0 0 0 7 4 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 5 8 1 0 0 0 0 14 18 2 0 0 0 0 1 2 1 0 0 0 0 16 19 1 0 0 0 0 5 9 1 0 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 17 21 1 0 0 0 0 4 10 1 0 0 0 0 21 22 1 0 0 0 0 M END > (20255) 20255 > (20255) Waldemar Adam > (20255) 20255 > (20255) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 18 22 0 0 0 0 0 0 0 0999 V2000 1.8735 -5.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -5.1006 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6742 -4.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 -5.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -4.1876 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0046 -4.4640 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3384 -4.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9589 -3.6837 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3042 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -5.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -3.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 3 2 0 0 0 0 9 11 2 0 0 0 0 2 4 1 0 0 0 0 11 12 1 0 0 0 0 12 10 2 0 0 0 0 2 5 1 0 0 0 0 7 13 1 0 0 0 0 3 6 1 0 0 0 0 13 14 2 0 0 0 0 4 7 2 0 0 0 0 14 15 1 0 0 0 0 5 8 1 0 0 0 0 4 16 1 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 8 17 1 0 0 0 0 6 8 1 0 0 0 0 5 18 1 0 0 0 0 17 18 2 0 0 0 0 M END > (20256) 20256 > (20256) Waldemar Adam > (20256) 20256 > (20256) 5.000000000000000e-003 $$$$ -ISIS- 11220416162D 28 32 0 0 0 0 0 0 0 0999 V2000 0.7611 -6.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -6.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -6.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -6.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 -5.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -6.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3708 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -6.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5250 -6.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3250 -5.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5625 -6.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -7.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -6.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2958 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -6.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5315 -7.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2932 -7.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6732 -6.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -5.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -6.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1917 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 4 7 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 11 17 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 8 9 1 0 0 0 0 15 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 11 7 1 0 0 0 0 24 25 1 0 0 0 0 5 6 2 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 9 12 1 0 0 0 0 24 27 1 0 0 0 0 6 1 1 0 0 0 0 27 28 1 0 0 0 0 M END > (20257) 20257 > (20257) Waldemar Adam > (20257) 20257 > (20257) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 16 19 0 0 0 0 0 0 0 0999 V2000 1.9958 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -3.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7083 -4.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7708 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -3.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 -3.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.7458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0167 -2.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0792 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 0 0 0 1 2 1 0 0 0 0 8 9 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 4 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 12 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 13 1 0 0 0 0 13 9 1 0 0 0 0 M END > (20258) 20258 > (20258) Waldemar Adam > (20258) 20258 > (20258) 1.000000000000000e-003 $$$$ -ISIS- 11220416162D 28 33 0 0 0 0 0 0 0 0999 V2000 0.7611 -6.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -6.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -6.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -6.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -5.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -6.8500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3708 -7.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -6.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5250 -6.1875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3208 -5.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5625 -6.4625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2208 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -7.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -6.4583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2958 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -5.2500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.3792 -4.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -6.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5315 -7.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2932 -7.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6732 -6.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2896 -5.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5292 -5.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 -6.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1917 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 4 7 1 0 0 0 0 13 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 7 8 1 0 0 0 0 11 17 1 0 0 0 0 17 16 1 0 0 0 0 16 18 2 0 0 0 0 8 9 1 0 0 0 0 15 19 1 0 0 0 0 4 5 1 0 0 0 0 19 20 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 10 5 1 0 0 0 0 21 22 2 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 11 7 1 0 0 0 0 24 25 1 0 0 0 0 5 6 2 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 9 12 1 0 0 0 0 24 27 1 0 0 0 0 6 1 1 0 0 0 0 27 28 1 0 0 0 0 17 12 1 0 0 0 0 M END > (20259) 20259 > (20259) Waldemar Adam > (20259) 20259 > (20259) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 13 15 0 0 0 0 0 0 0 0999 V2000 7.2375 -12.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9417 -11.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9444 -13.1809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4083 -11.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -13.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -13.9000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6704 -10.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2750 -12.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -12.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -12.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2250 -12.4333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -10.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -14.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 2 7 1 0 0 0 0 4 5 2 0 0 0 0 7 8 1 0 0 0 0 1 3 1 0 0 0 0 8 9 1 0 0 0 0 9 6 1 0 0 0 0 1 10 1 0 0 0 0 2 1 1 0 0 0 0 10 11 3 0 0 0 0 2 12 1 1 0 0 0 3 2 1 0 0 0 0 3 13 1 1 0 0 0 M END > (20260) 20260 > (20260) Waldemar Adam > (20260) 20260 > (20260) 1.000000000000000e+000 > (20260) PBL $$$$ -ISIS- 11220416162D 11 12 0 0 0 0 0 0 0 0999 V2000 5.0417 -6.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 -5.6910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8267 -5.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 -6.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 -4.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -4.6332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6416 -5.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -3.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -3.7833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6167 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -3.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 1 3 1 0 0 0 0 9 11 1 0 0 0 0 M END > (20261) 20261 > (20261) Waldemar Adam > (20261) liquid > (20261) 20261 > (20261) 2.500000000000000e-001 > (20261) II-HJE-33.3 $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 5.5111 -10.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -11.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 -11.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -10.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 -9.8872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3833 -8.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -11.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3750 -12.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6542 -13.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -13.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -10.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -10.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 3 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 2 7 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 5 1 1 0 0 0 0 11 12 1 0 0 0 0 5 6 1 0 0 0 0 12 7 1 0 0 0 0 M END > (20262) 20262 > (20262) Waldemar Adam > (20262) liquid > (20262) 20262 > (20262) 2.500000000000000e-001 $$$$ -ISIS- 11220416162D 18 19 0 0 0 0 0 0 0 0999 V2000 3.0525 -6.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 -5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -6.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -6.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 -6.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -7.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -4.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -4.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -3.1792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.9583 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -3.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 -1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -1.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 3 5 2 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 4 6 1 0 0 0 0 10 12 2 0 0 0 0 1 2 1 0 0 0 0 5 7 1 0 0 0 0 13 14 2 0 0 0 0 6 7 2 0 0 0 0 14 15 1 0 0 0 0 1 4 2 0 0 0 0 15 16 2 0 0 0 0 2 8 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 10 13 1 0 0 0 0 M END > (20263) 20263 > (20263) Waldemar Adam > (20263) 20263 > (20263) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 40 44 0 0 0 0 0 0 0 0999 V2000 1.4117 -1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 0.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0292 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 0.5764 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8562 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 1.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -0.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5078 -0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3342 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7441 0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3259 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5009 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 0.5833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4000 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7833 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1583 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 0.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -1.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -2.6803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -3.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -5.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 -4.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 13 2 0 0 0 0 20 19 2 0 0 0 0 13 16 1 0 0 0 0 7 12 1 0 0 0 0 10 22 1 0 0 0 0 8 9 1 0 0 0 0 22 23 2 0 0 0 0 9 10 1 0 0 0 0 23 24 1 0 0 0 0 10 11 1 0 0 0 0 24 25 2 0 0 0 0 11 12 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 7 8 1 0 0 0 0 25 28 1 0 0 0 0 7 16 1 0 0 0 0 28 29 1 0 0 0 0 7 15 1 0 0 0 0 28 30 1 0 0 0 0 15 14 1 0 0 0 0 28 31 1 0 0 0 0 21 32 2 0 0 0 0 14 17 2 0 0 0 0 17 20 1 0 0 0 0 5 6 2 0 0 0 0 21 33 1 0 0 0 0 33 1 1 0 0 0 0 6 1 1 0 0 0 0 6 34 1 0 0 0 0 1 2 2 0 0 0 0 34 35 1 0 0 0 0 3 4 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 4 5 1 0 0 0 0 37 38 1 0 0 0 0 2 3 1 0 0 0 0 38 39 2 0 0 0 0 19 21 1 0 0 0 0 38 40 1 0 0 0 0 14 13 1 0 0 0 0 19 18 1 0 0 0 0 M END > (20264) 20264 > (20264) Shu-Kun Lin > (20264) 146-147 > (20264) 20264 > (20264) 9.730000000000000e-002 > (20264) Lin21/1/3 $$$$ -ISIS- 11220416162D 16 18 0 0 0 0 0 0 0 0999 V2000 7.5509 -13.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 -13.3742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1109 -12.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 -13.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 -11.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 -12.6873 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0758 -13.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 -11.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -13.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -13.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -14.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -12.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -9.9958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -10.6833 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.8875 -12.4167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -14.0250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 1 2 1 0 0 0 0 9 10 2 0 0 0 0 1 3 2 0 0 0 0 10 11 1 0 0 0 0 11 4 2 0 0 0 0 2 4 1 0 0 0 0 7 12 2 0 0 0 0 12 9 1 0 0 0 0 2 5 1 0 0 0 0 8 13 1 0 0 0 0 3 6 1 0 0 0 0 5 14 1 0 0 0 0 4 7 1 0 0 0 0 3 15 1 0 0 0 0 5 8 2 0 0 0 0 1 16 1 0 0 0 0 M END > (20265) 20265 > (20265) Waldemar Adam > (20265) 20265 > (20265) 2.150000000000000e+000 $$$$ -ISIS- 11220416162D 22 25 0 0 0 0 0 0 0 0999 V2000 7.0236 -5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 -6.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 -6.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4090 -6.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4061 -5.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 -5.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 -6.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 -5.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -4.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 -5.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 -4.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -4.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -4.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 -5.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -5.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -7.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -6.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -7.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9267 -8.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -8.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 -7.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 7 8 2 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 11 1 0 0 0 0 1 9 1 0 0 0 0 17 18 2 0 0 0 0 9 7 1 0 0 0 0 18 19 1 0 0 0 0 8 2 1 0 0 0 0 19 20 2 0 0 0 0 4 5 1 0 0 0 0 20 21 1 0 0 0 0 9 10 2 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 8 17 1 0 0 0 0 M END > (20266) 20266 > (20266) Waldemar Adam > (20266) 20266 > (20266) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 33 34 0 0 0 0 0 0 0 0999 V2000 4.0458 -4.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4523 -5.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -5.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6819 -4.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -3.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -3.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 -4.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -5.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -5.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -4.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -3.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -4.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 -4.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -4.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3292 -4.5917 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -4.5792 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -3.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2208 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -5.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2083 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -6.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -3.2917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4333 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -6.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0833 -6.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -5.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 8 9 1 0 0 0 0 7 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 18 20 1 0 0 0 0 2 3 1 0 0 0 0 18 21 1 0 0 0 0 10 11 1 0 0 0 0 9 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 11 12 2 0 0 0 0 22 24 1 0 0 0 0 12 7 1 0 0 0 0 22 25 1 0 0 0 0 6 1 1 0 0 0 0 5 26 1 0 0 0 0 11 13 1 0 0 0 0 26 27 1 0 0 0 0 13 1 1 0 0 0 0 26 28 1 0 0 0 0 1 2 2 0 0 0 0 26 29 1 0 0 0 0 4 14 1 0 0 0 0 3 30 1 0 0 0 0 3 4 2 0 0 0 0 30 31 1 0 0 0 0 8 15 1 0 0 0 0 30 32 1 0 0 0 0 7 8 2 0 0 0 0 30 33 1 0 0 0 0 M END > (20267) 20267 > (20267) Waldemar Adam > (20267) 20267 > (20267) 1.000000000000000e+000 $$$$ -ISIS- 11220416162D 26 30 0 0 0 0 0 0 0 0999 V2000 8.0110 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0057 -3.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7149 -3.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4298 -3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4311 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7214 -1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2933 -1.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 -3.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -1.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -2.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -3.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -3.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 -1.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -4.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -1.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2875 -4.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 14 11 1 0 0 0 0 15 16 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 11 18 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 19 20 2 0 0 0 0 9 2 1 0 0 0 0 20 21 1 0 0 0 0 21 16 2 0 0 0 0 1 10 1 0 0 0 0 15 22 2 0 0 0 0 22 19 1 0 0 0 0 2 3 1 0 0 0 0 18 23 2 0 0 0 0 5 6 2 0 0 0 0 17 24 2 0 0 0 0 11 12 2 0 0 0 0 10 25 2 0 0 0 0 6 1 1 0 0 0 0 9 26 2 0 0 0 0 M END > (20268) 20268 > (20268) Waldemar Adam > (20268) 20268 > (20268) 2.000000000000000e-003 > (20268) VI-WA-1 $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 5.1542 -7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -6.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -6.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9458 -7.2625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9792 -5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8375 -6.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4958 -7.4750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5083 -6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -7.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -7.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -8.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -4.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -3.5428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -3.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 -3.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 -4.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -4.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 -4.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1120 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3899 -3.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6808 -3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 9 1 0 0 0 0 9 12 2 0 0 0 0 5 13 2 0 0 0 0 4 5 1 0 0 0 0 13 14 1 0 0 0 0 5 3 1 0 0 0 0 13 15 1 0 0 0 0 3 6 1 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 4 1 0 0 0 0 17 18 2 0 0 0 0 1 2 2 0 0 0 0 18 19 1 0 0 0 0 6 8 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 2 3 1 0 0 0 0 14 21 2 0 0 0 0 7 9 1 0 0 0 0 21 22 1 0 0 0 0 8 10 2 0 0 0 0 22 23 2 0 0 0 0 1 4 1 0 0 0 0 23 24 1 0 0 0 0 8 11 1 0 0 0 0 24 25 2 0 0 0 0 25 14 1 0 0 0 0 M END > (20269) 20269 > (20269) Waldemar Adam > (20269) 20269 > (20269) 2.000000000000000e-002 > (20269) IV-ODL-37.1 $$$$ -ISIS- 11220416162D 23 25 0 0 0 0 0 0 0 0999 V2000 2.1458 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3125 -4.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -3.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -4.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 -2.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -3.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -3.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -4.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -5.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -6.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -6.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 -5.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -4.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 -4.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 -4.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -3.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -3.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 1 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 2 4 1 0 0 0 0 14 15 2 0 0 0 0 1 8 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 3 1 0 0 0 0 8 9 1 0 0 0 0 7 18 2 0 0 0 0 4 5 2 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 22 7 1 0 0 0 0 4 6 1 0 0 0 0 20 23 1 0 0 0 0 M END > (20270) 20270 > (20270) Waldemar Adam > (20270) 20270 > (20270) 5.000000000000000e-002 > (20270) I-ODL-20.2 $$$$ -ISIS- 11220416162D 23 27 0 0 0 0 0 0 0 0999 V2000 5.2743 -3.4375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9077 -3.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1034 -2.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5910 -2.4629 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0787 -2.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -3.8073 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9276 -4.3781 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3868 -4.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 -4.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -3.8885 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5458 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -3.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 -3.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2583 -4.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3208 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -2.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -2.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 -1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 13 1 0 0 0 0 13 6 1 0 0 0 0 7 14 1 0 0 0 0 10 1 1 0 0 0 0 3 4 1 0 0 0 0 5 16 2 0 0 0 0 4 5 1 0 0 0 0 3 17 2 0 0 0 0 7 8 1 0 0 0 0 4 18 1 0 0 0 0 8 9 2 0 0 0 0 18 19 2 0 0 0 0 9 10 1 0 0 0 0 19 20 1 0 0 0 0 10 6 1 0 0 0 0 20 21 2 0 0 0 0 5 1 1 0 0 0 0 21 22 1 0 0 0 0 6 7 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 M END > (20271) 20271 > (20271) Waldemar Adam > (20271) 155 > (20271) 20271 > (20271) 5.000000000000000e-003 > (20271) V-ODL-7.2 $$$$ -ISIS- 11220416162D 22 24 0 0 0 0 0 0 0 0999 V2000 5.5708 -6.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -7.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 -7.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 -6.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 -5.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -5.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -5.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -7.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -4.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -4.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 -4.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -4.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 -5.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -7.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -7.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -8.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -8.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -7.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 2 1 0 0 0 0 5 8 1 0 0 0 0 2 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 9 10 2 0 0 0 0 12 18 2 0 0 0 0 9 12 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 11 13 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 1 2 0 0 0 0 15 16 1 0 0 0 0 9 11 1 0 0 0 0 M END > (20272) 20272 > (20272) Waldemar Adam > (20272) 20272 > (20272) 1.500000000000000e+000 > (20272) I-ODL.31 $$$$ -ISIS- 11220416162D 10 9 0 0 0 0 0 0 0 0999 V2000 4.1458 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -4.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -4.1583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -5.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -4.2875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -5.5875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 3 7 1 0 0 0 0 2 4 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 1 5 1 0 0 0 0 5 10 1 0 0 0 0 M END > (20273) 20273 > (20273) Waldemar Adam > (20273) 20273 > (20273) 5.000000000000000e-001 $$$$ -ISIS- 11220416162D 10 9 0 0 0 0 0 0 0 0999 V2000 3.6708 -5.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4958 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -3.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -5.6750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5000 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -6.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 2 5 1 0 0 0 0 7 10 1 0 0 0 0 M END > (20274) 20274 > (20274) Waldemar Adam > (20274) liquid > (20274) 20274 > (20274) 2.000000000000000e+001 > (20274) Dr. Harhler $$$$ -ISIS- 11220416162D 12 13 0 0 0 0 0 0 0 0999 V2000 1.3042 -2.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -3.6193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -2.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -2.1986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -3.6215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -3.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 -2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -2.1944 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (20275) 20275 > (20275) Waldemar Adam > (20275) 20275 > (20275) 5.000000000000000e-002 $$$$ -ISIS- 11220416162D 28 33 0 0 0 0 0 0 0 0999 V2000 6.6500 -6.9083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2570 -6.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0185 -5.7349 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2602 -5.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -6.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -6.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -5.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -5.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1586 -5.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5317 -4.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 -3.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 -3.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 -4.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 -7.3490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0568 -8.0240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5993 -8.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -8.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1251 -7.4427 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8458 -5.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -5.9458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8248 -5.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -8.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -6.8333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2667 -7.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5917 -9.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -9.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 -9.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 7 1 0 0 0 0 21 20 1 0 0 0 0 18 1 1 0 0 0 0 19 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 20 19 1 0 0 0 0 22 23 2 0 0 0 0 16 26 2 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 22 25 1 0 0 0 0 26 28 1 0 0 0 0 25 20 1 0 0 0 0 20 24 1 0 0 0 0 24 14 1 0 0 0 0 15 25 1 0 0 0 0 M END > (20276) 20276 > (20276) Waldemar Adam > (20276) 20276 > (20276) 5.000000000000000e-002 > (20276) V-ODL-11.2 $$$$ -ISIS- 11220416162D 16 19 0 0 0 0 0 0 0 0999 V2000 3.0070 -3.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -3.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -2.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 -0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -0.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -2.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 -4.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -4.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -5.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 -5.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 -4.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -5.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 -5.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -5.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1374 -4.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 7 2 0 0 0 0 2 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 3 4 2 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 11 2 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 13 14 1 0 0 0 0 6 1 1 0 0 0 0 14 15 2 0 0 0 0 1 7 1 0 0 0 0 15 16 1 0 0 0 0 16 11 2 0 0 0 0 M END > (20277) 20277 > (20277) Waldemar Adam > (20277) 20277 > (20277) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 16 15 0 0 0 0 0 0 0 0999 V2000 4.5500 -5.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3750 -5.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -4.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3708 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -5.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -5.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6000 -4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7750 -6.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -6.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -4.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -4.9750 0.0000 Si 0 0 3 0 0 0 0 0 0 0 0 0 3.1333 -4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -5.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 3 5 1 0 0 0 0 8 10 1 0 0 0 0 2 3 1 0 0 0 0 1 11 1 0 0 0 0 3 6 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 3 4 1 0 0 0 0 13 15 1 0 0 0 0 7 8 2 0 0 0 0 13 16 1 0 0 0 0 M END > (20278) 20278 > (20278) Waldemar Adam > (20278) liquid > (20278) 20278 > (20278) 2.000000000000000e+000 $$$$ -ISIS- 11220416162D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9919 -3.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 -4.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -5.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -5.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 -4.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -3.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -5.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 -4.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -6.0708 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -6.0667 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 8 14 1 0 0 0 0 M END > (20279) 20279 > (20279) Waldemar Adam > (20279) 80-81 > (20279) 20279 > (20279) 2.500000000000000e+001 $$$$ -ISIS- 11220416162D 24 29 0 0 0 0 0 0 0 0999 V2000 3.8038 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -7.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -6.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -6.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -7.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 -8.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -6.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5417 -7.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6042 -6.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5125 -7.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2333 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -6.7084 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5333 -6.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -5.8951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1041 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -5.8951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2667 -7.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2419 -6.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 -5.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 -4.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7836 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 4 5 1 0 0 0 0 13 17 2 0 0 0 0 2 3 1 0 0 0 0 15 18 2 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 19 20 2 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 21 22 2 0 0 0 0 7 10 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 24 19 1 0 0 0 0 14 19 1 0 0 0 0 9 16 1 0 0 0 0 12 10 1 0 0 0 0 M END > (20280) 20280 > (20280) Waldemar Adam > (20280) 145-146 > (20280) 20280 > (20280) 3.000000000000000e-001 > (20280) II-ODL-41.3 $$$$ -ISIS- 11220416162D 20 24 0 0 0 0 0 0 0 0999 V2000 3.8038 -8.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -7.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 -6.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5417 -7.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6042 -6.1917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5125 -7.4083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2333 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -6.7084 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5333 -6.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7984 -5.8951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1041 -5.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -5.8951 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2667 -7.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 -5.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2419 -6.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 -5.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -5.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5947 -4.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7836 -4.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 4 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 8 1 0 0 0 0 9 13 2 0 0 0 0 11 14 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 15 16 2 0 0 0 0 4 5 1 0 0 0 0 16 17 1 0 0 0 0 5 3 1 0 0 0 0 17 18 2 0 0 0 0 3 6 1 0 0 0 0 18 19 1 0 0 0 0 6 7 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 10 15 1 0 0 0 0 5 12 1 0 0 0 0 8 6 1 0 0 0 0 M END > (20281) 20281 > (20281) Waldemar Adam > (20281) 144 > (20281) 20281 > (20281) 1.000000000000000e-001 > (20281) VI-ODL-3 $$$$ -ISIS- 11220416162D 28 30 0 0 0 0 0 0 0 0999 V2000 4.9125 -11.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -12.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -13.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6824 -12.9333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6824 -11.9083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7954 -11.3917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7958 -10.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -9.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -8.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -8.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -8.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 -9.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 -14.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -14.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -16.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -16.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 -15.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -14.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -11.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -10.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -11.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -12.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7000 -13.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7292 -12.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -11.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -11.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -12.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -13.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 1 6 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 13 1 1 0 0 0 2 3 1 0 0 0 0 5 19 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 3 4 1 0 0 0 0 19 21 1 0 0 0 0 10 11 1 0 0 0 0 4 22 1 0 0 0 0 4 5 1 0 0 0 0 22 23 2 0 0 0 0 11 12 2 0 0 0 0 22 24 1 0 0 0 0 21 25 1 0 0 0 0 12 7 1 0 0 0 0 25 26 1 0 0 0 0 6 7 1 0 0 0 0 24 27 1 0 0 0 0 5 6 1 0 0 0 0 27 28 1 0 0 0 0 M END > (20282) 20282 > (20282) Waldemar Adam > (20282) 20282 > (20282) 2.000000000000000e-001 $$$$ -ISIS- 11220416162D 17 19 0 0 0 0 0 0 0 0999 V2000 2.2042 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -5.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -3.9667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9183 -3.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -3.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -4.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -3.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 -3.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 -3.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -3.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -2.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -2.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 9 2 2 0 0 0 0 2 3 1 0 0 0 0 1 10 2 0 0 0 0 10 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 5 6 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 5 11 1 0 0 0 0 1 6 1 0 0 0 0 5 17 1 0 0 0 0 M END > (20283) 20283 > (20283) Waldemar Adam > (20283) 20283 > (20283) 1.500000000000000e+001 > (20283) XX-KTK-17.1 $$$$ -ISIS- 11220416162D 25 29 0 0 0 0 0 0 0 0999 V2000 6.9717 -5.3369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9718 -7.3298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7992 -7.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -5.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -5.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 -7.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -7.3298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9867 -5.3368 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5666 -6.7455 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5663 -5.9223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8535 -6.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3869 -5.9217 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3830 -6.7454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2068 -6.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 -5.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -7.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -8.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -6.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 10 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 9 11 1 0 0 0 0 4 1 1 0 0 0 0 12 13 1 0 0 0 0 12 1 1 0 0 0 0 13 2 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 6 7 1 0 0 0 0 2 20 1 0 0 0 0 7 9 1 0 0 0 0 2 21 1 0 0 0 0 10 8 1 0 0 0 0 7 22 1 0 0 0 0 8 5 1 0 0 0 0 7 23 1 0 0 0 0 5 24 1 0 0 0 0 24 6 1 0 0 0 0 9 13 1 0 0 0 0 4 25 1 0 0 0 0 25 3 1 0 0 0 0 M END > (20284) 20284 > (20284) Waldemar Adam > (20284) 20284 > (20284) 1.000000000000000e-003 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 2.9902 -2.9083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 -3.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -4.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -3.7352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -2.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 -2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 -1.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -1.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -1.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -4.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9894 -5.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -6.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -6.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 -6.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 7 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 13 1 0 0 0 0 M END > (20285) 20285 > (20285) Waldemar Adam > (20285) 188-189 > (20285) 20285 > (20285) 1.000000000000000e+001 > (20285) II-BPS-20 $$$$ -ISIS- 11220416162D 14 16 0 0 0 0 0 0 0 0999 V2000 6.6551 -13.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 -12.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5254 -12.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -13.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -14.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -14.2147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -13.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 -12.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2375 -12.3000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5333 -13.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4208 -11.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -10.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -9.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2986 -9.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 9 1 0 0 0 0 9 2 1 0 0 0 0 1 10 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 11 12 2 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 3 4 2 0 0 0 0 12 14 1 0 0 0 0 M END > (20286) 20286 > (20286) Waldemar Adam > (20286) 91-92 > (20286) 20286 > (20286) 2.300000000000000e-001 > (20286) III-MNN-8 $$$$ -ISIS- 11220416162D 14 16 0 0 0 0 0 0 0 0999 V2000 2.7122 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -3.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6872 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -3.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -4.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 -3.1833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4250 -3.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4875 -2.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -3.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -4.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 7 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 8 1 0 0 0 0 5 6 2 0 0 0 0 9 12 2 0 0 0 0 6 1 1 0 0 0 0 12 13 1 0 0 0 0 1 2 2 0 0 0 0 12 14 1 0 0 0 0 M END > (20287) 20287 > (20287) Waldemar Adam > (20287) 89-90 > (20287) 20287 > (20287) 5.000000000000000e-002 > (20287) III-MNN-16B > (20287) 7-isopropylidene benzonord(?)ornene $$$$ -ISIS- 11220416162D 13 16 0 0 0 0 0 0 0 0999 V2000 3.7122 -5.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 -4.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 -4.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -4.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -4.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0708 -3.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -3.7500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8998 -3.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 -4.4958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4250 -5.1583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3625 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 7 9 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 11 8 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 M END > (20288) 20288 > (20288) Waldemar Adam > (20288) 43 > (20288) 20288 > (20288) 4.300000000000000e-002 > (20288) IV-ODL-25.4 $$$$ -ISIS- 11220416162D 15 19 0 0 0 0 0 0 0 0999 V2000 5.3042 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -4.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5907 -5.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -4.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 -3.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 -4.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -4.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -3.8375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9250 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9875 -3.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8625 -4.2667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2708 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 4 5 2 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 3 2 1 0 0 0 0 5 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 10 13 1 0 0 0 0 13 2 1 0 0 0 0 2 11 1 0 0 0 0 6 7 2 0 0 0 0 13 14 1 0 0 0 0 1 3 1 0 0 0 0 12 15 1 0 0 0 0 15 14 2 0 0 0 0 M END > (20289) 20289 > (20289) Waldemar Adam > (20289) 20289 > (20289) 3.000000000000000e-002 $$$$ -ISIS- 11220416162D 42 46 0 0 0 0 0 0 0 0999 V2000 6.6695 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3891 -2.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9800 -3.5842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2562 -3.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -4.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6947 -2.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 -1.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1390 -2.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1367 -3.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4150 -3.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8561 -1.9201 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.8569 -1.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5827 -2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5811 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -3.5367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6405 -3.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 -3.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 -2.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 -4.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -4.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -3.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -3.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -4.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -5.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -5.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -5.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -6.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -6.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 -3.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -5.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -6.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -7.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -8.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -9.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -10.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -8.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -9.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -8.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22 17 2 0 0 0 0 24 23 2 0 0 0 0 17 20 1 0 0 0 0 12 13 1 0 0 0 0 3 6 1 0 0 0 0 12 14 1 0 0 0 0 16 1 1 0 0 0 0 12 15 1 0 0 0 0 6 7 2 0 0 0 0 23 25 1 0 0 0 0 1 2 1 0 0 0 0 7 8 1 0 0 0 0 3 2 1 0 0 0 0 8 9 2 0 0 0 0 3 4 1 1 0 0 0 9 10 1 0 0 0 0 4 5 1 1 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 16 5 1 1 0 0 0 9 12 1 0 0 0 0 16 20 1 0 0 0 0 16 19 1 0 0 0 0 19 18 1 0 0 0 0 18 21 2 0 0 0 0 21 24 1 0 0 0 0 18 17 1 0 0 0 0 25 32 2 0 0 0 0 30 31 2 0 0 0 0 25 33 1 0 0 0 0 33 26 1 0 0 0 0 31 26 1 0 0 0 0 31 34 1 0 0 0 0 26 27 2 0 0 0 0 34 35 1 0 0 0 0 28 29 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 29 30 1 0 0 0 0 37 38 1 0 0 0 0 27 28 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 23 22 1 0 0 0 0 41 42 1 0 0 0 0 M END > (20290) 20290 > (20290) Shu-Kun Lin > (20290) 111.5-112.5 > (20290) 20290 > (20290) 2.869000000000000e-001 > (20290) Lin22/1/4 $$$$ -ISIS- 11220416162D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8118 -4.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -5.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -5.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -3.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -4.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -5.0682 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 -3.4205 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -4.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 -3.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8064 -3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -5.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -5.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 -4.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -3.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -3.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 12 10 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 7 6 1 0 0 0 0 6 3 1 0 0 0 0 7 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 M END > (20291) 20291 > (20291) Waldemar Adam > (20291) 20291 > (20291) 1.000000000000000e-001 $$$$ -ISIS- 11220416162D 15 16 0 0 0 0 0 0 0 0999 V2000 5.5625 -11.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -11.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -11.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1125 -11.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6292 -12.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0498 -10.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -10.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -11.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -11.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -11.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1139 -13.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6299 -14.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6556 -14.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1677 -13.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6494 -12.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 5 11 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 4 5 1 0 0 0 0 12 13 2 0 0 0 0 9 10 2 0 0 0 0 13 14 1 0 0 0 0 10 1 1 0 0 0 0 14 15 2 0 0 0 0 15 5 1 0 0 0 0 M END > (20292) 20292 > (20292) Waldemar Adam > (20292) 154-155 > (20292) 20292 > (20292) 2.000000000000000e+000 > (20292) B. Pietrzak, 16.8.78 $$$$ -ISIS- 11220416162D 16 19 0 0 0 0 0 0 0 0999 V2000 5.0657 -4.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -5.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 -5.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 -5.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 -4.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -4.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -5.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -4.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -4.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -4.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3864 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -5.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.9243 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6166 -3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -4.1916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3780 -3.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 4 2 0 0 0 0 7 8 2 0 0 0 0 2 13 1 0 0 0 0 13 7 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 14 16 2 0 0 0 0 15 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > (20293) 20293 > (20293) Waldemar Adam > (20293) 20293 > (20293) 2.500000000000000e-001 $$$$ -ISIS- 11220416162D 14 18 0 0 0 0 0 0 0 0999 V2000 5.9000 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -5.3208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3492 -5.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -5.2406 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8401 -5.8115 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2993 -6.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 -5.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -4.0625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6498 -3.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -5.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -4.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1750 -5.4708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 2 4 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 10 1 0 0 0 0 4 5 1 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 9 1 0 0 0 0 9 13 1 0 0 0 0 13 4 1 0 0 0 0 5 14 1 0 0 0 0 M END > (20294) 20294 > (20294) Waldemar Adam > (20294) 45 > (20294) 20294 > (20294) 2.500000000000000e-001 > (20294) V-ODL-9.1 $$$$ -ISIS- 11220416162D 27 32 0 0 0 0 0 0 0 0999 V2000 4.8949 -4.8449 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4782 -5.4282 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2133 -5.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0842 -4.2389 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2694 -4.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7958 -5.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4633 -3.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 -3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8330 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0313 -2.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -5.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -6.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -6.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -5.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -6.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -7.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -6.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6907 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -5.6833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2375 -6.3458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3000 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4 8 1 0 0 0 0 14 1 1 0 0 0 0 3 7 2 0 0 0 0 2 3 1 0 0 0 0 15 16 2 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 8 9 2 0 0 0 0 17 18 2 0 0 0 0 4 5 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 1 2 1 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 16 24 1 0 0 0 0 15 25 1 0 0 0 0 25 26 1 0 0 0 0 26 24 1 0 0 0 0 24 27 1 0 0 0 0 27 22 1 0 0 0 0 22 25 1 0 0 0 0 2 27 1 0 0 0 0 M END > (20295) 20295 > (20295) Waldemar Adam > (20295) 20295 > (20295) 1.000000000000000e-002 $$$$ -ISIS- 11220416162D 22 26 0 0 0 0 0 0 0 0999 V2000 5.4284 -4.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 -3.4929 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0851 -3.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -3.0461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5507 -1.0007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4121 -2.2635 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8655 -1.8449 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6147 -0.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -1.0917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8583 -2.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9833 0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9833 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 -3.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3843 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1866 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -0.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7724 -0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -4.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 11 1 0 0 0 0 11 7 1 0 0 0 0 4 12 1 0 0 0 0 3 6 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 6 15 1 0 0 0 0 5 8 1 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 6 8 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 1 2 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 1 3 1 0 0 0 0 2 21 1 0 0 0 0 2 4 1 0 0 0 0 21 22 1 0 0 0 0 M END > (20296) 20296 > (20296) Waldemar Adam > (20296) 20296 > (20296) 1.700000000000000e-001 $$$$ -ISIS- 11220416162D 17 17 0 0 0 0 0 0 0 0999 V2000 4.3000 -5.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9167 -5.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1083 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0583 -6.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -7.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -4.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -2.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -6.4208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -7.5625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3167 -4.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -3.6542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1167 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9042 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5208 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -6.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -8.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 4 5 3 0 0 0 0 10 11 1 0 0 0 0 2 1 1 0 0 0 0 11 12 1 0 0 0 0 1 6 1 0 0 0 0 11 13 1 0 0 0 0 3 2 1 0 0 0 0 11 14 1 0 0 0 0 6 7 3 0 0 0 0 9 15 1 0 0 0 0 1 3 1 0 0 0 0 9 16 1 0 0 0 0 1 8 1 0 0 0 0 9 17 1 0 0 0 0 M END > (20297) 20297 > (20297) Waldemar Adam > (20297) 103-104 > (20297) 20297 > (20297) 1.200000000000000e-001 $$$$ -ISIS- 11220416162D 19 21 0 0 0 0 0 0 0 0999 V2000 7.5136 -5.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 -7.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -8.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3062 -7.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3048 -5.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9078 -4.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -5.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -7.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 -8.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1161 -4.9610 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9152 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 -7.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -8.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -4.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 -4.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8958 -9.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -7.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -3.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 1 10 1 0 0 0 0 10 7 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 11 12 2 0 0 0 0 6 1 2 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 1 2 1 0 0 0 0 7 14 2 0 0 0 0 14 11 1 0 0 0 0 3 4 1 0 0 0 0 5 15 2 0 0 0 0 7 8 1 0 0 0 0 3 16 2 0 0 0 0 11 17 1 0 0 0 0 8 9 1 0 0 0 0 12 18 1 0 0 0 0 9 2 2 0 0 0 0 10 19 1 0 0 0 0 M END