44565046 -OEChem-04252409543D 50 54 0 0 0 0 0 0 0999 V2000 6.0548 -3.3399 0.1557 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1725 -1.4519 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -1.3080 0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 3.7167 -0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 0.2425 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -0.5498 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -0.4372 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 0.4509 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7799 -0.7815 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -0.6734 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 -0.6600 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.4234 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 0.8617 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 1.7447 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.7166 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.9661 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -0.6285 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 1.7355 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -1.3326 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 2.7014 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 1.7591 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -1.0987 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -2.2447 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -1.7768 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -2.9229 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 3.6616 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7913 2.7614 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -2.6889 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 1.2295 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -0.0076 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -1.5218 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 -1.3995 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0269 0.1851 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0865 -1.4003 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3164 0.1703 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 0.2829 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0942 -1.2140 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7153 -2.3631 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -1.6747 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4334 2.6046 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 2.9818 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -2.3133 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 2.7160 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 1.0327 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -0.3977 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -2.4373 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 -1.5961 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -3.6323 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 4.4363 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 2.8253 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 42 1 0 0 0 0 4 26 2 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 14 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 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 44565046 > 0.8 > 1 5 6 2 3 4 7 > 38 1 -0.19 10 0.27 11 -0.15 12 -0.15 14 -0.15 15 -0.05 16 -0.15 17 -0.2 18 0.05 19 0.05 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.19 3 0.03 38 0.36 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 8 -0.14 9 0.27 > 4.2 > 10 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 5 3 12 13 15 17 rings 6 19 22 23 24 25 28 rings 6 2 5 6 7 9 10 rings 6 4 18 20 21 26 27 rings 6 8 11 12 13 14 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A8023600000001 > 65.2384 > 50.839 > 10050765 1 18409730634575897925 10190108 129 17690009250843851499 10369192 42 11887368332093122722 10411042 1 18266741286377004114 1100329 8 18051700936172430856 11445158 3 18412537695865580134 11475781 23 16878761882832935231 11963148 33 18119244214998293867 12107183 9 18056211168057053137 12166972 35 18201436943842712970 12616971 3 18273494572841752527 12730499 353 18266749154224340481 13009979 54 17916310441824632008 13140716 1 18337111262846623363 13383668 362 18197200641763991826 13533116 47 18410575115060367449 13540713 4 17896049895699544835 1361 4 18193275420145754163 13782708 43 17968096409070066675 13955234 65 18340204189002485056 14028597 1 17632304505654045840 14114211 68 18045804509058500212 14170010 4 18410569604896804056 14739800 52 17274533351375517497 14790565 3 17472424729879848525 14955137 171 18270399365598852970 15081414 286 18261395602555975645 15238133 3 16917079828284400507 15250474 111 17917419986992072239 15324884 4 17768503034068540198 1577012 14 18059862805481857651 15927050 60 18125442171097556382 16991971 28 18270974449252241302 16993427 108 17971177141925285914 17844677 252 18408606933844525173 1813 80 18268712710656982846 18222031 100 18339073779533124442 18681886 176 18340478976815628274 19377110 9 17989207070898632257 19841028 212 18337107978088490827 20028762 73 18271803506483861431 20554085 129 17985819566047966320 21033648 29 17414971600821905370 21049683 271 18334586733115856100 21267235 1 18338802212597715618 21344244 78 18130496466598596072 21792934 111 18341605998410373401 22182313 1 17750215002660218453 23522609 53 18123223175543055297 23559900 14 18338224986483732283 249057 25 17846785092422700235 249999 5 18338795723513866456 25147074 1 18271818895097910169 255183 451 18342183215606601846 312423 11 18339933636286019233 3178227 256 18336272258123151043 3411729 13 18261390122161569768 34797466 226 16805608126972878181 350125 39 18408887308613834453 46194498 28 17967248698268070004 5104073 3 18409738352916570001 513532 50 14056723469729604630 5385378 56 18340769355417890176 5912855 24 18055346101240225103 59755656 215 18334860562750209700 70251023 43 18336266743331654875 7364860 26 18411982473159839668 8863177 126 18041575727509114835 9841814 1 18187918452932617722 9962374 69 18340195371466768255 > 554.01 15.42 4.06 1.14 24.84 1.73 -0.01 -9.49 -0.41 -9.58 0.08 0.3 -0.05 -0.28 > 1238.473 > 295.1 > 2 5 10 $$$$