49782802 -OEChem-04242422273D 45 46 0 0 0 0 0 0 0999 V2000 6.3263 -0.4867 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 1.7626 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 -0.6220 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -0.2790 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 0.4398 -0.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 -0.2912 -0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 1.3160 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.0242 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 1.2227 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -0.2756 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -0.0754 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -0.4888 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 -0.7273 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 0.7353 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 -0.9704 1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -0.3750 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -1.4852 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 0.6522 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -1.5682 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9809 0.5694 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 -0.5409 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6450 0.4635 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.3416 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 1.8519 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 0.9806 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 1.3137 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4681 2.0674 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -1.1388 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -0.4024 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -0.9410 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 -0.0520 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -0.4631 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 -1.6029 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8275 0.1509 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7825 -1.8466 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 -1.1490 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0705 -0.1088 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.0771 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -2.2926 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 1.5414 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 -2.4355 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 1.4016 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2511 0.5581 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 1.3991 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7115 0.2328 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 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 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 49782802 > 0.8 > 1 21 29 44 30 27 3 35 8 23 36 37 20 9 24 43 17 39 18 38 4 16 34 14 19 25 7 15 41 33 2 32 6 11 40 31 42 5 13 22 12 10 26 28 > 25 1 -0.57 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.28 3 -0.36 32 0.37 38 0.37 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.55 7 0.3 > 8.2 > 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A01200000001 > 55.062 > 40.649 > 10 15 16773789308473834866 10299344 5 17967535670407240979 10591671 39 10881406421925169057 10670039 82 11674866775948789974 10753850 27 17748821904616942136 11724838 91 13901899033830235445 12236239 1 18187086152178424541 12616971 3 18340206388152081413 12730499 353 14345794954849126840 13403585 85 16773798082580382793 13533116 47 18113617915578206244 13668630 136 16660364783604737739 13685833 64 17530684307592175418 14123256 10 11241971490704305035 14251752 14 18041274392212808205 14251764 18 18202283636589397221 14341114 176 16415479351043940482 14528608 73 7997970163209785839 15003188 100 13045950114080582158 15183329 4 13912597226439733084 15188451 53 17774712186536698943 15301273 46 16558755611827093540 15348495 7 17203037603478984267 15716309 27 18409164415745403002 17134984 74 15140676961049759752 18335252 114 11527946764608393162 19489759 90 17418379091179123307 21095086 128 16877948261387222267 21150785 3 8142083165563928523 21267235 1 17385444306146642437 21344244 181 17095806530043558682 21637258 2 18113889456194847188 22061861 79 16081084887513670534 221357 26 15213014955657864230 22224240 67 15841544185323208182 23035841 295 18260546727633120707 23522609 53 18043277706546650692 23559900 14 17774723172899452841 246663 6 16588026801343354091 2767999 5 10879992462819912106 3004659 81 18339091461876409964 3472631 163 9871456647993319426 351380 3 18186796985036450130 4325135 7 10881400946147743947 4340502 62 17203888553223951406 46194498 28 15285358427452350750 465052 167 17894635867790128726 5104073 3 17987243416314498115 5207 217 8574710196231221005 5283156 175 17821727213139547688 5385378 56 17916321459196486951 559249 180 18408882928437613439 59682541 35 15051725417768872515 59682541 52 10881670275305575800 6438161 24 15791722006586732344 > 420.2 21.15 1.36 1.29 3.32 0.11 0.04 -8.41 -5.6 -0.2 0.07 -0.96 -0.03 -1.82 > 863.792 > 239.6 > 2 5 10 $$$$