44565147 -OEChem-04252410073D 54 58 0 0 0 0 0 0 0999 V2000 5.9679 -3.7495 0.1402 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1139 -1.0348 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.3387 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 1.5349 -0.8789 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 3.3532 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 2.4171 -1.8902 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 0.5112 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 -0.1709 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 -0.2176 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 -0.3056 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7073 -0.3503 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 0.6247 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -0.5382 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5185 1.8845 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 -0.3887 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5665 -1.2037 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.8606 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 2.0188 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 0.6266 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -0.7347 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 1.5806 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 -1.5175 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -1.4071 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -2.3823 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 2.4714 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -2.1611 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -3.1363 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 3.3430 1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -3.0256 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0193 2.4360 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 1.5274 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 -1.1691 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8163 0.4079 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -1.2197 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 0.3279 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1096 0.6910 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9494 -0.8468 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 0.6442 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0464 -0.9243 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -1.5278 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 2.7852 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9075 -1.7906 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0955 -0.2438 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8670 -1.7582 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 3.0093 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1097 -2.3368 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -0.7446 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -2.4790 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 2.4975 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -2.0764 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -3.8088 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 4.0788 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 1.7455 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 3.0740 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 21 2 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 30 2 0 0 0 0 6 30 1 0 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 44565147 > 0.8 > 1 16 13 9 23 18 6 12 8 4 17 21 3 19 20 11 15 10 22 14 24 5 2 7 > 39 1 -0.19 10 0.27 11 0.27 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.27 18 -0.15 19 -0.05 2 -0.81 20 -0.2 21 0.36 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.19 3 0.03 30 0.72 4 -0.62 40 0.15 41 0.15 45 0.15 46 0.27 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.9 7 0.14 > 4.2 > 11 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 6 donor 4 4 5 6 30 cation 5 3 15 17 19 20 rings 6 12 13 14 15 17 18 rings 6 2 7 8 9 10 11 rings 6 22 23 24 26 27 29 rings 6 4 5 21 25 28 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02A8029B00000001 > 75.1277 > 55.915 > 10050765 1 18410573942814545937 10165383 225 18263648531998989148 10190108 129 17834688466825549987 10411042 1 18267866078182355930 11445158 3 18340197505975357502 11963148 33 18191863638029546107 12107183 9 17913502242462933209 12166972 35 18130221562874349322 12236239 1 17917714630812609201 12616971 3 18130781253438040631 12730499 353 18339930431865753065 13009979 54 17844813585926855088 13383665 225 17895486864659203749 13383668 362 18269820064753130530 13533116 47 18411136948338031649 13540713 5 18270135499704018736 1361 4 18265893739354489703 13782708 43 18041278782059995443 13955234 65 18341327872774670856 14114211 68 18191038982907542340 14790565 3 17545324536834197465 14955137 171 18199465459665176810 15064981 113 14346335906808636299 15081414 286 18333732450967040149 1577012 14 18059581308982779489 15927050 60 18126283280328876910 16112460 7 18342462560575276955 16991971 28 18271255907075573390 16993427 108 17971741178521348354 17844677 252 18335984177955632949 1813 80 18194682571442269754 19377110 9 17846778520785347969 19841028 212 18409448120813136139 20028762 73 18272087167688596407 20554085 129 18128246982426872064 20771845 171 17968383454002058724 20771845 65 18130503034062410482 21049683 271 18336272267292957396 21267235 1 18341050709708176715 21344244 246 18409739435479930158 21344244 78 18059846234538051712 21583282 1 18261965148998266086 21792934 111 18271514322557117625 22311459 1 18266177412584322617 23081809 10 18202847661017800673 23522609 53 18057070011087240345 23559900 14 17894919524678563795 249057 25 17775010059935532907 249999 5 18411695526310346328 25147074 1 18271818873454255689 255183 451 18339930307675536382 27425 322 15431176853940121716 3411729 13 18261390105029004520 34797466 226 17167863106232070357 350125 39 18337673018524822960 46194498 28 18113894936330492004 5104073 3 18410862036578109401 513532 50 14273461383687753254 5385378 56 18341891943968160280 5912855 24 18127682954062294983 59755656 215 18335987549299524452 70251023 43 18337390431177508683 9831232 110 18199753553392895183 9962374 69 18340475729635963343 > 585.21 17.69 4.03 1.22 34.53 0.11 0.12 -8.66 1.07 -10.65 0 -0.3 0.19 -0.6 > 1300.545 > 314.3 > 2 5 10 $$$$