-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