69737575 -OEChem-05102415443D 45 48 0 1 0 0 0 0 0999 V2000 -3.9990 -1.6584 0.3121 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -2.5411 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 1.7030 -0.8424 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6551 -0.3458 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4863 0.4140 2.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 0.9030 1.1148 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0791 -0.1540 0.1252 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4240 2.1844 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 0.8018 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 0.4484 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5162 1.3291 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 -1.5422 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.5709 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 -2.4337 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -0.7350 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 -2.4604 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 -0.7615 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -1.6243 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 0.0296 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.8632 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 0.5070 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3951 2.1740 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 1.8180 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 2.6514 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 0.8905 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -1.1194 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 2.4183 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 3.0672 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4603 -0.2206 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5092 1.4497 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -0.2289 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 0.6974 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 0.5923 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 2.2176 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 0.4673 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -3.0891 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -0.0723 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -3.1381 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -0.1104 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -0.1230 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 2.8350 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 2.1894 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 3.6719 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 1.0382 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 -0.5301 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 69737575 > 0.8 > 1 9 31 39 21 19 49 48 17 43 3 11 53 47 25 38 35 32 46 20 41 50 28 8 37 22 7 51 13 10 36 44 45 42 40 23 16 30 34 27 15 24 52 18 14 33 5 12 6 29 26 4 2 > 33 1 -0.2 10 0.27 11 0.27 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 7 0.3 8 0.27 > 6 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 7 3 6 7 8 9 10 11 rings > 24 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 04281C6700000001 > 83.0391 > 40.596 > 10 15 18040159517761152017 10369192 42 17775015621765485727 105312 117 18202281428818205335 10692045 39 17749662983794353834 10763959 59 18408892854244405636 11101153 10 18120090847714760405 11796584 16 10519719877039557346 12390115 104 18341901805001886447 12403259 415 18336274435776759431 12422481 6 17749101171621806244 12596602 18 15068343436015388821 12633257 1 16009030635282143486 12760667 363 8790886285358903445 12769317 202 18343575240134497256 12969540 114 17418372519077735998 13103583 49 11675159194923676991 13167372 99 18261107491970310784 13690498 29 16772372127895459791 13740256 8 9151176463014332506 13785724 45 17975121047458940378 14123256 34 8214140789419019496 14211702 104 9006517025631826112 14347329 18 18341041973723260520 14848178 5 9943803387313126733 14950920 106 14851613184684994077 15081414 286 18340215111062237316 15183329 4 18342174492327771288 15188451 53 14634879690786029331 15604295 49 18124031489417206912 1601671 61 18410008845150058144 17780758 139 12324235041036943295 17870717 6 13110953207545025833 18393751 57 18187374225264184275 18927931 339 8790888510331376177 19377110 9 17022910085589548731 193927 3 8646772213716296098 20281389 69 18407758135883292571 20691028 202 18268716022166945761 20715895 44 18339919329633684296 21033648 144 18341615888981454183 21033648 29 17968102963084197415 21054139 6 12031796877109868116 21196832 93 11167358674656993452 21302155 148 18260832591976893269 21304253 335 18334582329961604750 21315764 119 13542198147147103025 21401589 2 18261115149833631355 21682296 61 11169906178251697345 21774942 28 17275109375953004064 21859007 373 18339635643307784276 22122407 14 17605286262227605636 22849339 104 14979372038303064821 22956985 138 16526963516699911115 23559900 14 18129942248325022182 25122255 55 9655570812412478893 2748736 6 18341322340625015896 2838139 119 18412255147268389516 2916195 48 18260831475654323339 314194 84 10881700012904583267 3459 39 18341034294537740050 392239 28 16298397868066072225 4015057 19 14979387503921355530 465052 167 10809346620469067730 5104073 3 18041279876954857691 57724786 102 18127416648888396099 636775 72 18050565450869326104 6431902 208 9223231853575957437 7808743 9 18409162225523260531 7970288 3 9150908165219098516 999808 66 12035713290183126320 > 476.95 16.96 2.99 1.37 9.88 0.19 -0.07 -14.04 -1.53 -1.72 0.77 -1 -0.37 0.83 > 1026.577 > 265.7 > 2 5 10 $$$$