63382 -OEChem-03282412113D 36 38 0 0 0 0 0 0 0999 V2000 -0.3657 -2.0398 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 0.2757 0.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 1.7870 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 0.0640 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -0.0273 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 1.5550 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -0.8732 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -0.6170 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 0.7031 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -0.0475 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -0.2329 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -0.3458 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 -0.2530 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 0.0899 -2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 2.7771 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1175 -1.6794 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 0.9516 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -0.5655 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -1.4182 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9376 -0.1036 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 0.0231 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -0.3078 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 -0.3409 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -0.0074 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.7001 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 1.0662 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 2.8091 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 2.7356 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 3.6933 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -2.7120 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 1.9731 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 -1.6358 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 -0.0587 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -0.1657 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 -2.2396 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 0.1008 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 63382 > 0.6 > 1 2 > 27 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 0.14 15 0.06 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.24 20 -0.15 21 0.15 22 0.15 23 0.15 3 -0.63 30 0.15 31 0.15 35 0.15 36 0.15 4 0.12 5 -0.14 6 0.45 7 0.54 8 0.09 9 0.18 > 1 > 4 1 1 acceptor 6 2 3 6 7 8 9 rings 6 4 5 10 11 12 13 rings 6 8 9 16 17 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F79600000001 > 83.2539 > 20.326 > 10062212 137 18187364346380317731 11132069 177 18412546492296003289 12119455 92 16917061162003220502 12236239 1 17749108872666835874 13140716 1 18339366387397174721 13288520 33 18410573976598569762 13862211 1 18411133662873062603 14115302 16 17822296828639697171 14289901 80 15626223494445280203 14386348 63 17917714590939442350 15196674 1 18338796818445527721 15375358 24 17846499218803437533 15536298 74 18269833280187839841 15788980 27 17749390360322772009 15848700 24 18272083924549450421 16752209 62 18334009484583043435 16945 1 18411422791655256281 17349148 13 18186522094197313247 17804303 29 18410572920579940561 18186145 218 13334736847157474213 19141452 34 17632295718145416439 19862831 5 17822015315113691430 200 152 16877661249216510644 20028762 73 18057887051327349279 20233049 118 18333449854417652796 20279233 1 17775571935371890471 20344682 1 17704354351375369900 20600515 1 18342748420080645636 21033648 29 17131539579392132347 21267235 1 18409452514084189971 22079108 93 14404889328381110502 22854114 59 16271927112256887166 2297311 6 18342746191540738532 23366157 5 17898850416008156885 23402539 116 18343014488961718822 23557571 272 18202006477986487532 23559900 14 18270967843433757910 26918003 58 16487256581826908995 2748010 2 18193553600617934257 296302 2 15123791790440105775 335352 9 18410853262023012229 34797466 226 18200327614663633196 4340502 62 14979958103327185599 474 4 16951701387864500540 5104073 3 18268999850885208481 59755656 215 18338235955635716054 67856867 119 18115875264389535004 69090 78 17274816973999217295 7364860 26 18055916738578217081 7495541 125 18131067156399445920 77492 1 17676492718063569280 81228 2 18056502576496637921 8272917 22 14476976553187215709 8863177 126 17752781400935032387 9709674 26 18122060077256037611 > 395.76 9.72 1.83 1.22 1.28 0.83 -0.52 -2.99 0.53 -1.3 0.21 1.31 -0.02 -0.01 > 869.427 > 214.6 > 2 5 10 $$$$