1677016 -OEChem-05191301363D 56 59 0 0 0 0 0 0 0999 V2000 0.5697 -5.3136 -0.9845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 4.7083 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 0.8129 -2.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -0.7443 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -3.4490 -1.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 2.1279 -0.6366 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 -1.7276 -0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 -3.1690 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 2.3047 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 3.2915 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 3.6111 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 4.5494 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.9565 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 2.4765 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 1.3799 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -0.2183 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7577 -0.6744 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -2.9477 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -2.2441 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 -1.1283 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 0.0482 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 1.6860 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -1.6445 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -0.9772 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 0.6605 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 3.3616 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 3.3544 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -2.9768 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.4168 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -3.7188 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -2.4463 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 -1.5327 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 2.3368 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 1.4687 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 3.3757 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 3.1480 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 3.8008 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 3.5721 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 4.5161 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 5.4305 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6566 2.0327 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.9700 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1132 -0.2076 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 2.7160 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 -2.0011 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 0.9361 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 3.9123 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 4.0949 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 2.7551 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 2.7426 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 4.0871 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 3.9054 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -4.1420 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 0.2896 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5442 -3.3119 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -1.6898 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 23 2 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 53 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 41 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 30 2 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 1677016 > 1 > 1 14 25 51 72 80 53 30 63 39 23 76 16 27 9 56 26 96 43 92 35 97 98 46 102 40 82 34 66 6 42 32 64 28 58 44 45 69 7 31 65 2 89 60 88 94 91 5 95 18 55 87 61 22 15 101 83 4 13 17 71 12 20 54 81 41 62 86 59 10 78 47 77 36 49 99 3 8 57 75 11 84 52 73 21 50 85 48 24 74 37 90 79 100 33 29 38 19 93 70 68 67 > 39 1 -0.14 10 0.3 11 0.28 12 0.28 13 0.54 14 0.14 15 -0.14 16 0.09 17 0.12 18 0.11 19 0.1 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.62 24 -0.15 25 -0.15 28 0.62 29 -0.15 3 -0.57 30 0.15 31 -0.15 32 -0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.24 8 -0.6 9 0.3 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 3 14 26 27 hydrophobe 5 7 18 23 28 30 rings 6 15 17 21 22 24 25 rings 6 16 19 20 29 31 32 rings 6 2 6 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001996D800000001 > 104.6292 > 55.822 > 100830 39 18337106891197832200 10439779 11 18121484766403037106 11059048 146 18268722610245838004 12978246 48 18262519333177181924 13402501 40 18337955709288001883 13911987 19 18339070614199925159 13947920 24 18339076106967744465 14251764 38 18338232652952921810 14508225 48 17262144239117004086 14747282 125 17477787022703967348 15320291 9 18265889168886788044 15320467 1 18194685001872188992 15439362 3 17907013980986634488 16067690 210 17756123933078212440 16992787 43 18410002231786912541 18393751 57 18336836406478170395 19246450 95 18121469451087834370 19311894 1 16828400637833788559 19611394 137 17393055340594386267 20764821 26 17834111227310044228 20771845 165 18197798776500588222 21033648 144 17985545796167834458 21049683 118 16808703028956634313 21133410 127 18115034000318651748 21796203 349 17322711868198587081 21859007 373 18341045316278694760 23398203 216 18197233446529331537 23536364 44 17841177488294671694 23559900 14 18052533275385968258 24771293 8 18268162006151396435 25019877 29 17199411500331346487 4144715 1 18188780440116859842 4173938 77 17332251892248652417 46194498 28 17987522507210534407 469060 322 18192172570831666873 48014 12 17823426057748342020 50150288 127 16700921296529896129 550186 7 18198634413642718148 57527585 21 18339906170049088357 6036956 94 18261111936861432541 6371009 1 18267280094044766176 7399639 24 18337402599210923627 7808743 9 18123752217251531082 > 621.99 12.1 7.34 1.34 12.7 0.62 -0.12 10.83 1.29 -1.77 -1.48 -1.09 0.48 2.39 > 1342.175 > 341.2 > 2 5 10 $$$$