68863091 -OEChem-04192409123D 56 59 0 0 0 0 0 0 0999 V2000 7.7903 1.9888 -0.5565 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 1.0467 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 -3.6466 0.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -5.2124 -0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 3.0667 -0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 0.8858 1.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2394 0.5715 0.7297 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -1.5547 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3802 4.4677 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 4.4455 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 2.6177 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 3.1663 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 2.2565 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 2.9571 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 2.3084 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.0370 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.2761 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7348 -2.0567 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -1.8116 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -0.2680 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -3.3764 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -3.1334 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -3.9163 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 0.2631 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -0.2256 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9541 1.2662 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 0.2888 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 1.7806 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 1.2919 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -2.7746 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 -5.4540 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 4.9831 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3501 4.9272 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 4.3726 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 5.3392 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 1.5400 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 3.1071 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.7300 -3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 3.3362 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 2.6276 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 4.0421 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 2.6287 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 2.6680 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 0.4645 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -1.1688 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -4.0045 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -0.9997 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 1.6614 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 -0.1012 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 2.5606 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 -2.4571 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -1.9280 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -3.3491 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 -6.5302 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -5.1232 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -4.9437 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 68863091 > 1 > 2 48 9 59 31 16 15 25 38 53 5 61 7 32 11 13 50 6 28 36 30 21 33 42 45 8 41 47 29 43 14 3 19 56 23 26 49 44 60 58 17 35 37 20 54 22 52 62 12 34 55 4 57 51 1 18 10 46 27 40 39 24 > 34 1 -0.11 11 0.3 12 0.06 13 0.57 15 0.37 16 0.41 18 0.31 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 0.08 23 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 -0.36 30 0.28 31 0.28 4 -0.36 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.87 7 -0.62 8 -0.62 9 0.3 > 8.8 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 6 7 16 cation 3 7 8 20 cation 5 5 9 10 12 13 rings 6 17 18 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 7 8 16 17 18 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 041AC47300000002 > 105.7652 > 55.997 > 105312 117 18334579001710629244 11045515 52 17979075208386890858 11434127 23 18202568349993256772 11582403 64 17750516169835128073 12788726 201 18263640830805830970 13911987 19 18338797810304229937 13947920 24 18187635908794029597 14675019 173 17758682526896437947 14713325 29 18333735736474193875 15324884 4 17319609793899547537 15439362 3 17977667511481159844 15538507 32 18265887128956560653 15878777 1 11859473077386926298 16992828 155 18040439910438740844 21033648 144 18189625947067013336 21641784 216 18045802314002579789 23559900 14 17700704119259257018 23929065 36 18197196252570613576 24941158 1 17179938766797143581 25019877 29 17415870078739124055 376196 1 18044659693729804136 4066623 53 17980185710951937791 4409770 3 18340204193181446539 6677587 24 17030736228930678597 6691757 9 18129936790064284658 > 606.38 12.41 7.73 1.7 27.74 5.37 0.4 -11.94 3.3 -13.38 3.17 -1.77 -1.29 1.61 > 1296.097 > 345.2 > 2 5 10 $$$$