83648 -OEChem-10091912593D 41 44 0 0 0 0 0 0 0999 V2000 -4.5510 1.7984 -2.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 -0.1972 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 1.7985 2.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 -0.1965 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7898 0.5167 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.5171 0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.5987 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -1.7857 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -1.7725 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -0.2643 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.2641 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8193 -1.4055 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -1.4054 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 -1.4055 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -1.4051 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 -0.6447 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.6446 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -0.6449 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -0.6445 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1361 1.4233 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 0.4776 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 1.4236 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 0.4782 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 1.9857 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8127 1.4367 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 1.9862 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 1.4372 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -3.2769 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -3.2769 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.7006 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 -1.7025 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -1.6903 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -1.6918 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.3901 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -0.3901 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 -0.3435 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -0.3429 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9756 2.7252 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7165 1.6335 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9738 2.7256 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 1.6342 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 83648 > 0.8 > 1 6 2 5 7 3 4 > 39 1 -0.57 10 0.12 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 0.62 22 0.62 23 0.62 24 -0.14 25 -0.14 26 -0.14 27 -0.14 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.24 6 -0.24 7 0.29 8 -0.14 9 -0.14 > 4.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 20 21 24 25 rings 5 6 22 23 26 27 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000146C000000001 > 80.6163 > 40.6 > 10 15 17675927599104190717 10319926 262 16950567627793018043 10554248 39 17774725273175475318 10692045 39 17749940051855147970 10763959 59 18412265077813299460 10939801 23 17168437059733774180 11069576 57 14907355048569266964 12596602 18 15791728594264996297 12633257 1 15647058187166218002 12760667 363 9655574115590502255 12778500 126 18259976069157402226 12895836 83 18343017805051335815 12895837 130 18267867357544410468 12954195 1 12175631629670525659 13627167 48 17703512078303371169 13668630 136 11023820665776651485 13685833 64 8574712394922056638 13690498 29 16270502248826084343 14020679 6 17168146788051941992 14068700 675 12535631557050180106 14123256 34 10447926187467501365 14216079 64 8718825393050115601 14341114 328 16443068313281434194 14840074 17 17917707977386521861 14849402 71 15575575685708197222 15183329 4 15985109591245724546 15188451 53 11025795401223240167 15238133 3 17603876610873683462 15530120 55 15553017030641916484 15575132 122 17845655833772947209 18222031 100 12031795768955570778 190975 80 11602826821889529372 19377110 9 15791452638315739467 21033648 29 18337104674761780474 21307412 95 11959719470493558421 21315763 87 12324244957689375652 21585483 132 12821925659757736532 21637258 2 9439404622720300410 23198884 109 16487258764065492609 23559900 14 12175321605703293787 25122255 55 9583514339366413405 270888 7 18410851066376630981 2748736 6 18410847767842254337 2838139 119 18131063801365290781 3004659 81 13254791317862669607 312425 54 14923944514221345073 3472631 163 18201715167418390959 3663271 9 15719397256265181264 3862424 121 14044021971910450741 392239 28 14923945664945240015 4098825 35 17561369503902198455 437815 12 9727631696448382399 44062 13 12247380303700544509 474113 269 17131001867917035830 5104073 3 16443614693208524483 5385378 56 18040431062916412474 58902169 19 16272210773562382028 59682541 35 18187939391504730283 59682541 52 16056882412262578324 6697151 62 17323210651505155575 7808743 9 18335978748357588294 7970288 3 9295289451750597092 > 522.21 19.82 2.34 1.7 0.04 0 0 17.1 0 0 0 0 0.19 1.73 > 1168.252 > 271 > 2 5 10 $$$$