67124508 -OEChem-04242409323D 51 54 0 0 0 0 0 0 0999 V2000 -9.6245 -0.0161 -0.3453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 1.5263 -0.3522 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 0.0405 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 -2.2351 1.6144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 -2.4095 -0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -1.0433 -0.4862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 0.6183 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 -0.4378 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 2.0213 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 0.4613 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -0.3135 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.5135 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 0.0050 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 2.9080 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -0.0762 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 0.6474 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 0.1281 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -0.3947 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 0.1236 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 -1.7840 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.1768 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9352 -0.0362 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 0.8244 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0497 -0.5656 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 0.5000 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1517 -0.0195 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9143 0.1665 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3803 1.4582 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2153 -1.3467 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5185 0.6620 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4394 -0.7224 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 2.4957 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 1.9838 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -0.7619 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 0.1633 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 3.8959 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 3.0503 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 2.4895 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 0.9048 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -0.0194 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -0.5625 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 0.3720 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 0.5531 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 -1.1974 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8723 0.6472 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6240 -0.2796 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 2.5386 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 -2.4290 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4776 1.1326 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3353 -1.3254 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -3.1226 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 51 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 6 24 1 0 0 0 0 7 8 2 3 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 19 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 25 1 0 0 0 0 16 39 1 0 0 0 0 17 26 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 67124508 > 0.8 > 1 56 6 70 58 44 76 67 86 17 29 79 92 72 28 36 42 64 87 39 61 71 35 31 20 52 63 47 90 50 15 24 65 85 66 74 16 26 9 48 14 69 94 91 34 60 32 88 93 23 33 25 59 68 62 2 57 75 89 11 83 38 46 30 80 22 4 77 54 27 3 51 40 5 78 7 37 21 53 45 73 55 12 82 10 49 13 41 84 19 43 18 81 8 > 43 1 -0.18 10 0.03 11 0.03 12 -0.15 13 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.71 21 0.46 22 0.2 23 0.04 24 0.23 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 6 -0.57 7 -0.17 8 -0.01 9 0.14 > 7 > 10 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 20 anion 5 2 6 22 23 24 rings 6 10 16 17 25 26 27 rings 6 11 12 13 15 18 19 rings 6 23 24 28 29 30 31 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 04003D1C00000001 > 96.5817 > 50.876 > 10 15 16298381362316577225 10076449 9 17132114645917806681 10299344 5 17489586762064304637 10580692 12 18334857200127855108 10670039 82 18261388910685847621 11135926 11 16515676766877010002 11315181 36 18272934942565657171 12082328 90 15913053079587398337 12089408 11 17775286054032826252 12643181 29 18343301487630881959 12664476 115 18343015597654742040 13885169 127 18408604751710936470 14118638 360 18042122076938533352 14251764 18 18272934916843488500 14251764 46 18410855455833194511 15131766 46 14926513123940093678 15183329 4 18259701182222686336 15461852 350 16487255495226199924 15510794 2 18333734632261735218 15849732 13 16950003630257758647 21150785 3 17704070694560345996 21792934 111 14779265341484375046 21792961 116 18130791131614836562 232437 2 18202282498328235390 23559900 14 18339356478385565193 249057 3 18187366553523808310 335352 9 16773793710224540733 4073 2 18040723601939731346 4339292 15 15410599429602238765 44802255 64 17385991863897962143 4874694 18 18409444791886453146 58083652 198 16702022032280905906 6009941 240 18260832626252410874 67123 10 18060137643462763911 9663363 56 15195282019382589418 > 621.1 32.52 1.77 1.16 35.92 0.33 0.12 1.59 -2.94 -0.54 0.28 -1.35 -0.09 0.02 > 1336.25 > 345.1 > 2 5 10 $$$$