53316384 -OEChem-03292405013D 79 83 0 1 0 0 0 0 0999 V2000 8.7637 -2.7722 2.5755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8887 -2.6512 1.8425 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 0.9907 -3.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -2.4610 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.3840 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -1.9062 1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8537 0.4638 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9502 0.1712 -0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4565 0.2089 2.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 3.0307 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 2.0218 -1.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -0.7595 -1.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -2.3336 0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 2.7143 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 4.0413 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 1.8433 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 3.8364 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 1.7116 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 2.8878 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 4.2607 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 2.0899 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 1.2078 -2.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 0.5888 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -1.0028 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 1.2332 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 0.2383 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -1.7823 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -2.2141 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 0.2746 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -2.0052 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -0.9290 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -2.1531 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -1.9117 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -0.8997 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -2.2074 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -2.2595 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 0.5983 1.4792 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4446 -2.0217 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 2.0212 2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 -2.1629 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5384 -2.5031 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1211 0.2744 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3341 -0.0320 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1146 -0.1249 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 2.9279 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 4.6441 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 4.6160 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 0.8482 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 2.2951 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 4.8469 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 3.3807 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 1.1311 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 1.1252 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 2.3408 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 2.1034 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 4.1690 3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 4.7407 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 4.9343 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 2.1622 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 1.0206 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5509 2.4640 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.3051 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -1.4939 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -2.7223 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -3.1747 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5492 1.2457 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -3.0890 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 -1.6660 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 -0.1180 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -1.7563 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7713 2.7430 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8558 2.2348 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 2.2046 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6582 -2.0199 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7043 0.8096 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4502 -0.9606 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1791 -0.2806 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7436 -0.9511 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9935 0.7898 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 36 1 0 0 0 0 2 41 1 0 0 0 0 3 22 2 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 34 1 0 0 0 0 5 37 1 0 0 0 0 6 34 2 0 0 0 0 7 37 1 0 0 0 0 7 42 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 42 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 55 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 27 1 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 2 0 0 0 0 28 65 1 0 0 0 0 29 31 2 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 43 44 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 53316384 > 1.4 > 23 64 10 71 62 12 54 105 24 110 77 63 16 75 41 72 48 101 46 79 69 81 90 73 7 39 109 59 74 104 49 67 61 36 70 33 20 19 80 89 4 51 85 83 100 15 47 29 95 9 96 84 2 103 60 40 26 52 35 58 31 87 27 28 44 92 8 82 106 25 32 5 50 13 1 57 99 21 18 97 66 34 14 91 86 45 55 56 17 65 6 22 37 88 43 93 38 107 102 30 53 3 76 94 42 98 78 11 68 108 > 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 0.09 32 -0.15 33 -0.15 34 0.63 35 0.14 36 0.04 37 0.56 38 -0.15 4 -0.02 40 -0.15 41 0.16 42 0.87 43 0.28 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.43 70 0.15 74 0.15 8 -0.43 9 -0.57 > 15.2 > 12 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 41 rings 5 4 13 30 33 35 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings > 44 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 032D8B2000000017 > 67.0495 > 60.989 > 10006869 2 18202570587333354228 11456790 92 18114469955099953354 12422481 6 17971450010024164484 12522641 24 18343302578763071680 13383668 251 18186798119498900399 13383668 362 18188499089208345035 13617811 41 14620800405162814738 14040221 304 12463277081940008090 15406563 5 18060415786257315520 15840311 113 18272089400453417699 21792934 111 18259702290181830503 4112364 45 17988923379549926444 5104073 3 18263385688763994603 9962374 69 18259987081011086695 > 850.21 32.47 4.73 2.52 99.47 3.7 -0.06 -4.37 -20.47 -14.39 -1.63 -2.74 1.11 -1.54 > 1796.571 > 481.8 > 2 5 10 $$$$