6238 -OEChem-04192405573D 54 57 0 1 0 0 0 0 0999 V2000 -3.4372 -0.2001 -1.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 -0.1867 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -0.2803 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -0.2279 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2919 0.9592 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1132 0.9587 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8374 -0.3672 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4937 0.1272 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3121 -0.4461 0.4881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4661 -1.5200 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -1.6152 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 2.1718 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 1.6596 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 2.1648 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -0.2655 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.8502 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 2.1449 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -1.6598 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 -0.6307 2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 -0.6196 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -1.6393 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 0.8898 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -0.3443 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -1.9235 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1555 0.8817 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 1.0283 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -0.3495 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -1.5743 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -2.3999 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -1.7847 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -2.5103 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 3.0089 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 2.5272 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 1.9624 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 2.1315 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 3.0981 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 2.1718 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 -1.1514 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -0.3143 2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9066 0.6110 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.2827 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 3.0069 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -1.6744 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -2.6040 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -1.6159 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -0.5478 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 0.1199 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 0.2104 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 -2.4639 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -1.7605 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 1.8268 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4962 -1.7357 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -2.5391 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -2.4818 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 48 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 6238 > 0.6 > 2 1 3 > 14 1 -0.68 16 -0.28 17 0.14 2 -0.57 20 0.45 21 0.06 22 -0.14 23 0.49 24 0.06 3 -0.57 48 0.4 51 0.15 8 0.34 9 0.14 > 2.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 8 12 13 rings 6 4 5 6 7 10 11 rings 6 6 7 9 14 16 17 rings 6 9 16 18 21 22 23 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 0000185E00000002 > 76.5344 > 40.691 > 10366900 7 17748826332111104673 10498660 4 17458335312913689812 11089746 13 12324242792978281862 12011746 2 18333450945381531151 12166972 35 18059859497207326176 12236239 1 17703795842143676497 12403259 226 18412255147258294705 12403259 415 18342450435228478905 12553582 1 18411688894274068976 12596602 18 16988562433169660522 12633257 1 14117509956827654628 12788726 201 18265049128801663849 12916754 54 18343299301592215905 13140716 1 18122054566301255137 13224815 77 18040713653966921577 13288520 33 18272374161122353445 13533116 47 17988361601764023921 13583140 156 16443349792457939488 13862211 1 18410570687044160562 15196674 1 18410009910017078436 15536298 74 18342733052914241128 15788980 27 18410291393483256532 16752209 62 18338224977777915480 16945 1 18339632412648397697 17349148 13 17989488536778934279 1813 80 18059590061372177052 18186145 218 17967523545904416341 18681886 176 18412542124899825728 19591789 44 18410008806152480558 19862831 5 18335419054353133880 200 152 18131069329072570768 20028762 73 18130781308819831735 20645477 70 18336260245199454124 20871999 31 18335984186076017132 21033648 29 18040985263541254333 21267235 1 18411426119558526438 221357 26 18410853261142082989 221490 88 18337112387884805474 22393880 68 18261944180915360437 22950370 63 18342460335027440485 23402539 116 18342454820347480860 23522609 53 18124629510944445705 23559900 14 18341323478680514593 2871803 45 18186516622535409896 296302 2 13767926814766399688 3004659 81 18188213088253936990 335352 9 18411699877397001821 350125 39 18410859824353524481 4214541 1 18411418380122605965 4280585 95 17476926749497948422 465052 167 18272375312200209599 474 4 17095533937095768252 5104073 3 18411415077192574888 542803 24 17894349968833274103 59755656 215 18408885114354655103 7495541 125 17560797770903790530 9709674 26 18335137647969150201 > 476.3 11.37 2.15 1.18 2.22 0.55 0.31 -3.17 -2.53 -0.13 -0.12 -0.21 -0.2 -0.08 > 1025.436 > 260.9 > 2 5 10 $$$$