68297585 -OEChem-04192401133D 37 39 0 0 0 0 0 0 0999 V2000 9.0628 1.9641 0.6730 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -1.5248 0.2746 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -1.1948 -0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 0.9684 -0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -0.4034 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 0.7915 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -0.0607 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -0.4627 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -0.9526 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -0.2096 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8926 0.4083 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -0.4490 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 0.8474 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -1.6226 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 0.4521 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.8676 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 0.2071 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8818 -0.7320 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 1.8958 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7939 0.3237 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 1.6214 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -0.7643 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -1.2430 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 1.6132 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 1.1586 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 0.7794 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.2453 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8151 0.0615 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3940 -0.3525 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 -2.3611 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 1.3583 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -2.7698 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 0.9298 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -1.7427 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 2.9133 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8531 0.1263 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 2.4299 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 68297585 > 0.8 > 1 16 3 13 20 19 23 10 6 17 5 8 4 21 25 9 12 7 2 11 31 14 15 33 28 30 22 18 26 29 24 27 32 > 27 1 -0.23 10 0.33 11 0.23 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 7 0.28 8 0.05 9 0.08 > 6 > 6 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 5 2 4 10 12 13 rings 6 12 13 18 19 20 21 rings 6 8 9 14 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0412237100000001 > 53.3426 > 30.518 > 10 15 18333731330011626560 106641 1 18040716995704588184 10835480 77 18338795603239107277 11315181 36 17989208140709310217 12236239 1 18336830797461273711 12741549 16 15647053772820352391 12838862 33 18114451306684250261 13073987 5 18188495658040827523 13288520 33 9439400225296073635 13403585 85 18410012117978525709 13533116 47 14548465670303018726 13540713 5 16952551331838293654 13668630 136 7925916989437185840 13685833 64 11169912784565253086 14123256 10 12751239203520042116 14251764 18 17968096439060412964 14556957 393 15266793212218831176 14598715 104 18341599396212592344 14729087 3 18411698777014994024 14849402 71 18338801220898477456 15048467 5 18343582932547531066 15461852 350 17704067438531979165 15690457 1 13045942426152341392 15706992 2 18059869384311692784 15716309 27 13118004409367023802 16989713 51 17201911759417760711 17093844 174 18186239524810732497 18006028 8 12468637231659821342 20281389 69 18335138670466863028 20554085 129 17774708815415042186 20735858 18 17748827414917681546 21033648 29 18058433474714977280 21130935 74 18261675870008774266 21150785 3 14333407857230072528 21267235 1 18188788175658154271 21304253 13 18334857251504757844 22224240 67 18187081763312587826 23035841 295 10087640390357136311 23402539 116 18410575068374838151 23559900 14 18411416220518966737 23576562 1 14907315585872005216 246663 6 12251899283790138728 24771293 8 18408323311226255764 28498 318 7853579006526780392 2916195 48 18412262835185814440 300161 21 18187646856644463927 33532 11 10881394340752222024 34797466 226 17704079481926225478 3545911 37 18336551534360916127 4073 2 18259991500384884354 465052 167 11458426830485332474 5104073 3 18042694910033741859 559249 180 9223227438929507609 5758199 1 18333169471011696386 59682541 35 18334297603742143176 636775 72 18341895143803750361 6438161 24 10375878455661201756 67856867 119 18187373181064891965 > 431.11 23.61 1.84 0.8 38.22 0.2 -0.02 14.73 6.06 -0.22 0.21 0.41 0.03 0.89 > 897.23 > 252 > 2 5 10 $$$$