57379389 -OEChem-04252403503D 38 41 0 0 0 0 0 0 0999 V2000 6.9522 0.4989 -0.1302 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 -1.2569 0.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 1.1918 0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 2.4283 0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 2.8509 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 1.1577 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 3.4151 0.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -1.6365 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 0.0522 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -0.2677 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9688 -0.7579 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 1.4726 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 0.6524 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 -1.3977 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 -1.8880 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 0.5808 -2.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.4409 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 -2.2079 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 0.3262 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -1.1521 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -0.8179 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.8093 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 -2.0381 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -0.0741 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 -1.5004 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -1.6617 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 -2.5309 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 2.6075 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 0.1478 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 0.6736 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 1.5766 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -1.1144 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.5755 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -0.5372 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 -3.0880 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 1.8814 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -3.1109 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 -2.1641 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 2 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 38 1 0 0 0 0 M END > 57379389 > 0.6 > 1 > 32 1 -0.11 10 -0.14 11 -0.14 12 0.27 13 0.19 14 -0.15 15 -0.15 16 0.14 17 0.14 18 -0.15 19 0.44 2 -0.57 20 0.44 21 0.77 22 -0.14 23 -0.14 24 0.11 25 -0.15 26 0.15 27 0.15 28 0.37 3 -0.22 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.29 5 -0.17 6 -0.62 7 -0.06 8 -0.66 9 0.1 > 1.4 > 9 1 1 hydrophobe 1 2 acceptor 1 6 acceptor 1 8 acceptor 1 8 donor 5 3 4 5 7 12 rings 6 19 20 22 23 24 25 rings 6 6 8 13 19 20 21 rings 6 9 10 11 14 15 18 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 036B8A3D00000001 > 131.1973 > 45.765 > 10366900 7 18410011070233092970 10670039 82 18262534628378422716 10906281 52 18128258891996351365 11045515 52 18334569179252077989 11101153 10 18338802329342814260 11315181 36 18040998458139450436 11640471 11 13046756026218117695 121448 382 17240204322012789466 12166972 35 17822009865217009364 12236239 1 17632581599621350843 12403259 226 18342171159765595256 12553582 1 18267040490461650547 12633257 1 14620515692002587303 12788726 201 18196357136046375521 13140716 1 18050855712899653352 13224815 77 18410296887110561442 13544653 18 18335144214731565526 13583140 156 13973684979734369310 13911987 19 18262242247593407038 14787075 74 18115592698132116298 14840074 17 17988925625664757590 15021287 119 13398627247898260426 15196674 1 18339362964345013162 15788980 27 15285361700280343482 16087824 20 18339643318895377173 17093844 174 9511458901750104622 17349148 13 18113620088599172578 17357779 13 18337381721110387173 17492 89 18339644417562882318 17980427 23 18041293109854494228 1813 80 18058746804425093453 18927931 339 18340495486627378310 19489759 90 16805316708624683022 200 152 18411696603909280895 20101258 96 18413113857070513192 20775530 9 17627487652423839815 21033650 10 14129894740282425334 21236236 1 18341614785269661536 21267235 1 18339930414686033286 23402539 116 18413388747914326934 23558518 356 18189346675465969648 23559900 14 18337943571616023272 3380486 145 17828500389413624259 350125 39 18412267250961256264 463206 1 18192711365710374671 497634 4 17561088003123606298 5104073 3 18340486648127833754 5283173 99 18041547053879756309 53917941 68 17969493802085679309 57527295 17 18041818685393044579 6669772 16 17691411132622690716 9709674 26 18197220239630872750 > 484.68 11.75 2.64 1.36 17.7 1.59 0.01 -4.01 -1.44 -1.54 0.2 -2.25 -0.13 0.21 > 1071.963 > 265 > 2 5 10 $$$$