-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