70632312 -OEChem-04272401253D 58 58 0 1 0 0 0 0 0999 V2000 -2.3362 3.3174 1.3567 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -3.7286 -0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 -2.1651 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 3.2014 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 1.5419 0.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 -0.5599 1.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -1.6778 0.3182 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6179 -1.0601 0.1975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5256 -3.1739 0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4750 -1.8995 1.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7207 -3.2214 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -1.3175 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 0.3994 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 -1.9232 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -1.5881 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0952 1.3423 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -2.1645 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 2.8057 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2104 -1.7132 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 3.6698 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 3.3132 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 -0.2079 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 3.5020 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2403 0.1994 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 3.1084 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -1.3462 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -1.2089 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 -3.7537 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -1.3980 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -4.1004 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -3.2437 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -1.6480 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.2268 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.6969 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -3.0126 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -1.5364 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -4.6667 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.9872 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -0.5013 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -2.7138 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.0497 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.9057 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 -3.2595 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 3.0000 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -2.2392 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -2.0332 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 4.7230 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 3.6090 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 2.2826 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 3.9541 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 0.0922 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 0.3408 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 2.6931 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 4.5484 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 2.8882 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 2.0591 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 3.7294 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 1.8141 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 40 1 0 0 0 0 4 18 1 0 0 0 0 4 53 1 0 0 0 0 5 24 1 0 0 0 0 5 58 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 3 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 70632312 > 1.2 > 1 47 83 77 38 6 32 49 23 90 35 64 46 79 13 50 73 63 61 80 71 89 10 62 9 30 95 91 76 86 54 27 12 84 36 41 51 33 82 45 100 70 55 8 52 17 78 29 40 31 98 28 43 20 67 59 97 18 74 99 85 5 102 48 93 16 24 87 96 53 39 19 14 72 57 21 92 3 15 44 81 68 66 69 56 58 34 37 75 26 11 4 101 22 25 88 42 7 65 60 2 94 > 21 1 -0.29 10 0.28 13 -0.29 16 -0.29 18 0.42 2 -0.68 22 0.06 24 0.66 25 0.29 3 -0.68 34 0.15 37 0.4 4 -0.68 40 0.4 41 0.15 5 -0.65 53 0.4 58 0.5 6 -0.57 8 0.14 9 0.28 > 14 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 12 14 15 hydrophobe 3 17 19 22 hydrophobe 3 5 6 24 anion 5 7 8 9 10 11 rings > 25 > 4 > 1 > 0 > 1 > 0 > 1 > 1 > 0435C37800000001 > 31.5279 > 60.956 > 10074138 170 16675797275599646410 11059048 146 17541671946295561061 12769317 202 17830703776297744910 13590594 115 18264201418627212250 14117953 113 17981325582630630341 14790565 3 18048318039557247028 14950920 106 18187368701651463707 15475509 8 18271817791945553470 16120349 306 18199188567318844777 20739085 24 18408603669126041790 373842 8 18338516323275599177 38570 142 18267601263009039086 437795 70 17984735348703370484 474 4 18191858140127976663 56638632 10 17476377457175537817 57091435 65 18410017636964002493 > 487.01 10.34 6.28 1.44 11.89 3.36 0.06 -0.58 -3.19 -4.98 0.23 1.12 -0.34 -3.1 > 939.096 > 296 > 2 5 10 $$$$