16038120 -OEChem-03182423483D 82 86 0 0 0 0 0 0 0999 V2000 7.4353 0.8702 0.0703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -3.4780 -0.4562 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 4.8729 0.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -2.9485 -0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 -4.9165 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8259 -0.6599 -0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 1.1802 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5152 -1.6785 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 3.2517 -0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 1.3546 -0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 3.4681 -0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -0.5510 0.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 0.1288 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -0.7584 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 1.2418 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 0.0654 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 2.0593 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1387 -1.7138 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 0.2000 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3460 -2.5391 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2020 -0.6262 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 1.7012 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6653 -2.4665 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 3.0417 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.8798 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 3.5607 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6264 1.3990 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 2.7394 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 2.6631 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 5.1822 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 -2.8403 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -2.7642 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -1.4015 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -3.2153 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 -3.3470 -3.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 0.8227 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0123 -3.5885 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 -0.8631 2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 1.5395 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 2.8714 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 -3.0501 2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -1.6874 2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8948 0.5948 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 -1.5180 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -1.2812 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.8168 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 1.9657 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -0.6054 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 0.4656 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 2.7731 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3844 2.6313 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3206 -2.4330 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 -1.2907 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2516 0.7637 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8318 0.9158 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5723 -3.2805 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0908 -3.0914 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0006 -1.0574 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0616 0.0469 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5469 -1.8268 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9230 -3.2213 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4800 -2.9770 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 3.7007 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -0.1609 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 0.7349 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 4.2613 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 4.9050 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 4.6693 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 6.2609 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -1.7505 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -4.2994 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -2.7636 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -2.8592 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -4.4393 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -3.0566 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -2.9323 -4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5628 -1.0123 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -4.6524 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 0.1920 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -3.6915 3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5620 3.5263 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -1.2690 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 66 1 0 0 0 0 10 29 1 0 0 0 0 10 36 2 0 0 0 0 11 29 2 0 0 0 0 11 40 1 0 0 0 0 12 33 1 0 0 0 0 12 36 1 0 0 0 0 12 77 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 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 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 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 24 63 1 0 0 0 0 25 27 2 0 0 0 0 25 64 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 38 2 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 39 1 0 0 0 0 37 41 1 0 0 0 0 37 78 1 0 0 0 0 38 42 1 0 0 0 0 38 79 1 0 0 0 0 39 40 2 0 0 0 0 40 81 1 0 0 0 0 41 42 2 0 0 0 0 41 80 1 0 0 0 0 42 82 1 0 0 0 0 M END > 16038120 > 1.2 > 1 58 15 57 82 42 59 46 47 96 68 62 101 63 54 31 111 107 91 40 87 23 76 79 93 72 50 28 14 48 55 75 97 41 53 81 102 25 95 66 90 64 51 21 37 61 70 52 30 106 36 108 3 17 7 6 43 77 94 56 4 49 19 88 83 109 13 27 99 110 60 44 89 103 32 71 78 112 84 104 65 39 5 12 33 38 86 24 16 69 34 20 74 85 92 98 73 100 26 11 67 9 45 10 18 8 105 35 2 22 29 80 > 48 1 -0.18 10 -0.62 11 -0.62 12 -0.6 13 0.27 16 0.37 17 0.37 18 0.27 19 0.27 2 1.2 20 0.27 21 0.27 22 0.1 23 0.27 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.1 29 0.72 3 -0.36 30 0.28 31 0.11 32 -0.01 33 0.1 36 0.41 37 -0.15 38 -0.15 39 0.18 4 -0.65 40 0.16 41 -0.15 42 -0.15 5 -0.65 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.4 7 -0.84 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 9 -0.6 > 11.4 > 15 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 1 9 donor 3 31 34 35 hydrophobe 4 9 10 11 29 cation 6 10 11 29 36 39 40 rings 6 22 24 25 26 27 28 rings 6 32 33 37 38 41 42 rings 6 6 8 18 19 20 21 rings 6 7 13 14 15 16 17 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00F4B8E800000001 > 144.7755 > 76.142 > 10050765 1 18335417912340940869 10928967 22 17395585987407446360 10951579 204 16443613598888611853 117089 54 18126288541152508126 11828532 37 18113913657703603850 11966995 16 17895185589904032279 12124843 1 17750807545007316062 12728208 25 18202283590215338171 13692114 37 18336823217392492960 13751561 76 18410865377319249815 13782708 43 18113333095053639253 13989917 61 18409730664060270867 15001296 14 18189612744152870632 15347590 135 18200301243312105776 15351339 4 18113331994624523473 15484559 13 18042414702278735348 15890870 6 18114181986618045896 16067689 302 18262241136062274259 17492 89 18267303128181643724 19301679 30 18343022146904706045 19841028 212 18334853879395494769 20028762 73 18409730690847958992 20587220 46 17917715712395912022 20771845 140 18131624609100501336 21197605 99 18409728453180222506 24893989 43 18411699906676744143 46194498 28 18128254494250494574 57676310 108 17702684172413474830 9831232 110 18268710511423133855 > 817.58 25.59 6.78 1.88 73.6 1.88 -0.27 -20.71 4.56 -9.19 0.15 -3.14 -2.31 0.94 > 1716.169 > 464.6 > 2 5 10 $$$$