16745759 -OEChem-05092420363D 62 64 0 1 0 0 0 0 0999 V2000 0.0100 -3.8168 -1.0344 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -0.9287 1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 1.1568 1.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 3.1722 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.3001 2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -2.9743 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 0.0163 -0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8595 -0.3108 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 1.3066 -2.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3456 0.4831 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 1.0399 0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -1.2133 1.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8810 2.2098 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 -0.0032 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -1.2074 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -0.1149 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 0.0903 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 1.0289 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -1.2040 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 -2.2042 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -2.2489 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 3.4237 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 2.4378 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -1.8547 2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 -0.1657 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 0.2664 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9016 -0.6466 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -0.3040 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -0.0648 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5738 0.2178 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2285 -0.6953 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5647 -0.2632 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 0.5584 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6246 0.7596 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8215 -0.8136 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 1.5664 -2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 2.0753 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 1.9295 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.0730 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 3.6782 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 4.3004 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 3.3026 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 2.6219 2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 -2.1043 2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -1.1840 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -2.7752 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 0.6440 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -0.9884 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 0.5939 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -1.0281 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 3.9708 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.4897 3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8296 0.5560 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -1.0801 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 1.5334 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8947 -0.0900 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7966 -0.7801 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8940 -0.1785 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 -1.8614 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7483 2.2839 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0031 0.6342 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6299 1.9990 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 51 1 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 20 2 0 0 0 0 7 28 2 0 0 0 0 8 32 1 0 0 0 0 8 35 1 0 0 0 0 9 34 1 0 0 0 0 9 36 1 0 0 0 0 10 34 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 31 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 29 33 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 16745759 > 1.2 > 1 11 12 2 5 10 7 9 6 4 3 8 > 42 1 -0.11 10 -0.57 11 -0.57 12 0.4 13 0.37 14 0.01 16 0.07 17 0.49 18 -0.05 19 -0.15 2 -0.43 20 0.49 21 0.12 22 0.28 23 0.28 25 0.03 26 -0.15 27 -0.15 28 0.66 29 0.06 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.06 34 0.66 35 0.28 36 0.28 38 0.15 39 0.15 4 -0.68 47 0.15 48 0.15 5 -0.68 51 0.4 52 0.4 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.36 9 -0.43 > 11.4 > 14 1 1 hydrophobe 1 10 acceptor 1 11 cation 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 14 15 16 18 19 rings 6 12 14 15 17 20 21 rings 6 25 26 27 30 31 32 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00FF851F00000001 > 109.5432 > 71.075 > 10076449 9 17704074014332663073 10670039 82 18272370850071917832 10674148 151 16272209691061837538 11443803 9 18409439311671318146 11456790 92 9511181902266973767 12539745 222 12463304591153323475 12788726 201 18338221671212052987 13140716 1 17913743245736076939 13150687 139 18410019845157682046 13383665 225 18269844125297000805 13383668 90 16630535032827118941 13540713 5 18056481634209612259 13673619 4 15985103028577823267 13690498 29 17131832045048098337 13782708 43 15482659195843773262 13911987 19 18409438186115618727 14118638 360 18272933783014255318 14705955 166 13695851628643084150 14767858 380 18342736316988944934 14840074 17 17917700298174712943 15064981 194 18119547659027187228 15183329 4 18410863166407429284 15840311 113 17240480300433992870 17492 54 18409448090135824554 17899979 19 17822013137576478820 18603816 31 13038897833372649412 18643901 69 16702306762637266693 20105231 36 17632577188933051519 21049683 271 18336258029597768453 21267235 1 17704067430886334971 21641784 216 18338798918816826821 21792965 326 18187363182244656701 22122407 14 16515694346705335676 23576562 1 18194680594981717892 24771293 8 13551464840052659207 25269216 80 17775573034862581701 350125 39 18130219368415008353 4098825 35 17060070198753484134 4258327 124 17822295725271082310 4403749 210 16298961969054645682 54039377 194 13470696949464780836 57527293 21 18122068598597818865 57527306 92 17095238155525154604 57527358 35 16590810653432211503 6058803 2 17838338484298495098 9961470 85 17901108834989301668 > 689 21.8 3.1 2.28 22.78 0.37 -0.49 -6.3 18.21 -0.46 -0.15 0.57 -0.72 -3.22 > 1459.042 > 392.1 > 2 5 10 $$$$