42051925 -OEChem-05132410293D 61 64 0 1 0 0 0 0 0999 V2000 -1.8963 -0.5920 1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.0373 -2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -1.8673 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 0.7223 0.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8781 1.4034 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 2.9663 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0822 -0.7747 -0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1572 -1.5695 -0.0376 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3772 -1.3740 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7890 0.1354 -1.0302 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1070 -1.2492 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7176 0.7223 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 0.6672 0.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5589 1.0651 -1.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3907 -2.9808 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 -2.7584 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -2.2687 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -1.1858 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8096 -0.3977 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -1.7975 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 1.9120 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 1.1074 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -0.9608 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 2.3618 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.1518 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 1.2183 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 0.4974 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 2.0121 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1326 2.0999 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4362 -1.2222 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.6913 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.1652 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 1.0554 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 1.3170 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 2.1087 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -3.5581 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -3.5394 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -3.4008 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -3.0666 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -2.2781 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -3.3077 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 -2.2000 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -1.1615 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -0.5153 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -2.4974 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -1.8273 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 2.7616 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 1.6796 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 1.9796 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 1.3926 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 0.3171 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 -1.0300 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 2.7596 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 3.1549 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 1.3697 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -0.9395 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 0.7639 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 1.1222 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7522 1.4629 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4791 3.1327 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2197 1.8000 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 42051925 > 0.8 > 1 29 35 16 4 11 36 37 14 6 23 26 27 15 25 3 10 12 31 17 9 20 18 34 7 19 2 32 13 30 22 8 33 24 38 5 28 21 > 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 > 5.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 29 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 0281A95500000001 > 95.7623 > 55.937 > 10 15 18261118461264128505 10674148 151 18407762530900828920 10693767 8 9222936046541501353 10906281 52 17677064528814181654 11370993 144 18335978740374146254 11961588 58 14764052480958619294 12035758 1 17530969060035140933 12107183 9 18263353699367662906 12403259 415 18340783580291272555 12422481 6 18040431070904674460 12633257 1 18261939817845863874 12788726 201 17703513207605216952 13140716 1 18333732390457650571 13583140 156 17988360476894081227 13785724 45 17907294347972858162 13911987 19 16702302352275182165 14178342 30 18116157855488172786 14251764 30 8286190639963443193 14466204 15 18411138034959956969 14790565 3 17975422631197879580 15163728 17 16629703742339052579 15238133 3 18336272314110375156 15420108 30 18411409626874365863 15840311 113 18268716009455740317 17492 54 14979953649583074023 17980427 23 18335702779950854173 1813 80 16226039020816765446 20157964 124 18271808965391458153 20511986 3 18271795826596058515 20567600 247 10953459643365045552 20715895 44 18339361847342449105 21033648 144 18337666426619884165 21033648 29 18335154080683057219 21279426 13 18272660017366548286 21304253 335 18334582321609144239 21403212 168 17676199153212966817 21421861 104 17749940065035234466 21452121 103 18410576154231508258 21637258 2 12757155692668708281 21859007 373 17387683917534589781 22149856 69 18120687703000217473 22182313 1 17604980434216270847 23522609 53 17604726576702505004 23559900 14 18200319805653881710 2838139 119 17846491535160342081 350125 39 18336265652821476492 4340502 62 18410577245100538429 5104073 3 18260271837126267843 6086070 43 16773783823088369832 > 561.59 13.54 3.1 1.38 6.95 0.35 -0.59 -12.2 4.81 1.61 0.29 -0.03 -0.06 0.01 > 1200.025 > 308.4 > 2 5 10 $$$$