42628039 -OEChem-05102423543D 50 53 0 1 0 0 0 0 0999 V2000 -3.1015 -3.7915 -0.6533 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 -2.0314 0.5042 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 5.4576 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -3.0739 1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -2.2430 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -0.6398 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -1.2095 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -0.5749 1.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 0.4466 -1.5467 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1630 0.2768 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -0.7027 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 1.7728 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -0.9624 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -1.0506 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5264 2.6525 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 2.1312 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -0.7288 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -1.5248 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 3.8908 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 3.3693 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 -2.3589 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -0.0240 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -1.6194 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 -1.0570 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -1.8533 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 4.2492 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -2.6406 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -0.3058 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 -1.6140 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 5.7595 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 0.3206 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.2152 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 1.1970 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 2.3873 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 1.4705 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -0.3051 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -1.7099 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 4.5719 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 3.5837 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 1.0003 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 -0.8632 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -2.2825 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 -3.6537 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3496 0.4931 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2096 -1.8331 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -0.5716 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6272 -0.0045 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 6.7577 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 5.0671 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 5.8065 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 42628039 > 0.8 > 1 14 31 21 26 15 6 28 23 13 30 16 29 17 22 18 19 3 10 33 20 34 25 9 32 7 27 2 5 4 8 12 11 24 > 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 0.11 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 19 20 26 rings 6 13 17 18 23 24 25 rings 6 14 21 22 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 028A73C700000001 > 93.4425 > 50.765 > 10074138 170 17979063886700533793 11331351 85 18270971154421182255 11456790 92 18263944181010907177 11578080 2 17895742024307234765 11963148 33 17403178596303128983 12107183 9 18338528465216132507 12166972 35 17530689801298842518 12293681 160 17616777000250924621 12516196 113 18407761438761291467 12788726 201 18263662674898331694 12988421 55 17405688763921279613 13140716 1 18339077082067628044 13257819 101 14189016610088971451 13383668 362 18052253188016309595 133893 2 17908956014746728789 13533116 47 18119818160716546891 13540713 4 17897147221916525751 14068700 675 18041280980988136614 14394314 77 18335138661661157691 14444916 359 17833547178441594144 14713325 29 18052818049076721998 14739800 52 17771070690146377185 14955137 171 18411989082655643895 15064981 113 9871752408089818634 15131766 46 16270206441727986706 15347590 135 18188193365721663546 15775530 1 18190157148907084877 15927050 60 17691134051175016294 15950262 2 14474153935541593289 17492 89 18047478013459823995 17980427 23 17917426575250007151 17980427 26 17767117979518751277 1813 80 18411709776563493535 19315092 285 16662021709569326560 20600515 1 18201449055624081167 21033648 144 12967123887723164851 21033648 29 16988572239002113483 21120745 212 18266753398000364156 21133665 82 17548149174550599836 21304253 13 18412265025993766281 21304303 172 18270405975727835281 21344244 78 18060430135684710377 21796203 349 18046664253962852003 22956985 138 17973429199114657106 23366157 5 18046351005096951997 23559900 14 18339637966864453579 23845131 108 17329994590407560416 249999 5 18049726522900279145 3418910 222 18335984182852220756 3552219 110 18116173124497402068 376196 1 16694158514135321221 392239 28 18334852814670944730 4058900 60 17615709748069858093 4408954 87 17196308322679016441 4409770 3 17970900056388554277 463206 1 18186522137079265899 469060 322 18263657164444715856 5171179 24 18264750204015745077 5895379 119 17343543009741096081 60123966 16 10805725855970865035 6086070 43 18336531765122299079 67856867 119 18125163981754924663 7399639 24 18201433624350496878 79837 15 17473260977001851155 9896288 288 17979635628736820306 9962374 69 18268710688150263015 > 594.63 11.97 6.72 1.55 1.6 12.15 0.09 -16.94 -4.97 -4.42 -2.37 -0.6 0.77 -0.73 > 1276.607 > 336.7 > 2 5 10 $$$$