102210473 -OEChem-09042101583D 39 41 0 1 0 0 0 0 0999 V2000 -4.2216 1.2591 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 -2.2057 -1.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 0.2000 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3411 -0.5466 2.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 0.1300 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 2.3259 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 -1.3163 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -1.0823 -0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8459 0.8426 -0.7914 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9649 -0.5236 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 0.7373 0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6151 -1.3980 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 -0.1536 1.5374 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0122 0.1303 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 1.1129 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 0.3738 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 1.0518 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 0.4310 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.8676 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 1.1421 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -1.4547 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1628 0.5551 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 -0.7434 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2927 1.5345 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -0.4335 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -1.1267 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 1.7282 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 -2.1839 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -1.8325 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 0.4380 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 -1.9872 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -1.0943 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 -0.7075 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 2.1370 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -1.4513 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 2.1548 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4722 -2.4648 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 1.1196 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2072 -0.6834 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 23 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 M END > 102210473 > 0.8 > 1 17 20 7 2 14 12 19 11 5 4 8 9 18 15 13 10 6 16 3 > 30 1 -0.43 11 0.28 13 0.28 14 0.66 15 0.71 16 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.08 3 -0.43 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.68 5 -0.57 6 -0.57 7 -0.53 8 0.34 9 0.28 > 5 > 9 1 2 acceptor 1 2 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 18 19 20 21 22 23 rings 8 1 8 9 10 11 12 13 14 rings > 23 > 4 > 0 > 1 > 0 > 0 > 1 > 4 > 06179BA900000001 > 63.0564 > 45.675 > 10 15 11671776079344223502 10354089 29 10735873981147413028 105312 117 15574705898558786331 106641 1 10807924990504851245 10670039 82 14851880310497508046 107951 10 15936412243037807555 10835480 77 17749676289671751092 11089746 13 12757156809914125838 11315181 36 17632859741233720849 11524674 6 16702299075004412767 12236239 1 18131070450412605820 12403259 118 14476966679194533384 12516196 113 18343016705613535136 12596602 18 17418088862616224842 12788726 201 18190170192264014953 13288520 33 18272368681108087085 13668630 136 18343867710507398342 13914758 101 16559035952842871489 14251752 14 18335977584500572637 14844126 61 11887086878839681765 14849402 71 14548154616171669722 15183329 4 16950279586090457792 15188451 53 16773791506700485630 15348495 7 13542454389496846070 15716309 27 15913607259786891204 15788980 27 18408605868297016340 15880784 105 18060418045140782064 17349148 13 17775011219043958580 17780758 139 16917068862658114091 17844677 252 18413674612817723052 17857418 61 18343300358265044386 17870717 6 17530967994587930443 18222031 100 17917993893195821504 18927931 339 18340218409633784060 19433438 28 13542467544844250802 19784866 240 18130789001258381517 200 152 18410292506259841280 20281389 69 8502653701884243110 20645477 70 18334856083352267426 21267235 1 18409449211359561357 21756936 100 11602825713266136976 22061861 79 18113901555117882542 22393880 68 16805887394009202000 23035841 295 18272369767333756405 23198884 109 17385441007896732221 23402539 116 18411139117428573084 23466295 7 17973451185153102675 23522609 53 18055383398129756753 23559900 14 17749672999441893832 2838139 119 11963395167650104350 29717793 49 18409172091574667180 300161 21 14562527397319360968 3004659 81 18259981566277723048 314194 84 18411707586741777362 351380 3 18202280312474562382 3545911 37 16081369652403675048 4015057 19 18115029730798768608 4073 2 17240772808817144418 465052 167 17988926695575785780 5104073 3 16988565757194610866 5283173 99 17822568322408233636 531348 171 18336261232667061231 559249 180 18130787828785148053 59755656 520 17022901238336285441 7495541 125 17775281678010089912 999808 66 18114190778421746179 > 432.24 17.63 1.65 1.32 20.02 0.07 -0.54 5.72 4.82 0.05 0.11 -1.74 0.33 -0.28 > 938.508 > 235.4 > 2 5 10 $$$$