44564996 -OEChem-04182415493D 49 53 0 0 0 0 0 0 0999 V2000 6.0747 -3.3017 0.1519 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -1.4724 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -1.2964 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.7066 -1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 3.6577 -0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7815 0.2331 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -0.5546 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -0.4559 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 0.4483 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7698 -0.7933 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 -0.6986 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -0.6591 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 -0.4162 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 1.7446 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 0.8715 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.9723 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.7328 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 -0.6114 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -1.3100 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 1.7564 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -1.0778 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -2.2151 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 2.7128 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -1.7506 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -2.8880 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -2.6557 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 3.6476 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 2.6732 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.2182 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0111 -0.0062 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -1.5239 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 -1.4167 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 0.1627 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 -1.4088 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3104 0.1565 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 0.2552 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0860 -1.2456 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6996 -2.3818 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -1.6757 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 2.6018 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0126 2.9899 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -2.3023 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -0.3820 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -2.4064 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 2.7419 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 -1.5712 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -3.5920 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 4.4376 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 2.6568 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 4 28 1 0 0 0 0 5 27 1 0 0 0 0 5 28 2 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 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 44564996 > 0.8 > 1 5 4 2 12 8 7 13 6 3 10 9 11 > 37 1 -0.19 10 0.27 11 0.27 12 -0.15 13 -0.15 14 -0.15 16 -0.15 17 -0.05 18 -0.2 19 0.05 2 -0.9 20 0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.16 28 0.47 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 -0.62 6 0.14 9 -0.14 > 4.2 > 11 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 3 4 5 28 cation 5 3 13 15 17 18 rings 6 19 21 22 24 25 26 rings 6 2 6 7 8 10 11 rings 6 4 5 20 23 27 28 rings 6 9 12 13 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A8020400000001 > 63.56 > 55.915 > 10050765 1 18409729535059001877 10369192 42 11743254234970653994 10411042 1 18267022761322066258 1100329 8 18051700940430474912 11445158 3 18412537695870841894 11475781 23 16878761882838216479 11963148 33 18119525689964455011 12107183 9 18056492643044306809 12166972 35 18201436948137680282 12616971 3 18273495672353380295 12730499 353 18266749154229615241 13009979 54 17916310441803539496 13140716 1 18337392737818065763 13383668 362 18197482116730159474 13533116 47 18410575115065635721 1361 4 18193275420145754163 13782708 43 18040152907896615387 13955234 65 18340204188991942056 14028597 1 17704081724221616136 14114211 68 18045804509047963684 14170010 4 18410851079868252976 14739800 52 17274814826362771169 14790565 3 17400648610834461973 14955137 171 18270680844870517946 15081414 286 18261394503049622613 15238133 3 16917080927785465811 15250474 111 17845643867925586719 15324884 4 17768503034068514198 1577012 14 18059862805476582899 15927050 60 18053666052031057830 16991971 28 18270974449246953550 16993427 108 17971458621191682626 17844677 252 18409169883803227717 1813 80 18268994189928667278 18222031 100 18339073779533111458 18681886 176 18340760451776514682 19377110 9 17989489649676669737 19841028 212 18337388357848547491 20028762 73 18272084981460565599 20554085 129 17985538091076543408 21033648 29 17415254175315518554 21049683 271 18334586733110600828 21267235 1 18338803312119892890 21344244 78 18130779041055292496 21792934 111 18341887473392352321 22182313 1 17750215002639145413 23522609 53 17914922987643196609 23559900 14 17821736052277201427 249057 25 17775008973361489467 249999 5 18338795727803572016 25147074 1 18272381845067142769 255183 451 18341900645386811462 312423 11 18340215111267998153 3178227 256 18336273357655871339 3411729 13 18261390122161576296 34797466 226 16805608126972878181 350125 39 18408887308624383941 46194498 28 17967248702573586804 5104073 3 18409738357211530809 513532 50 14056722370223238598 5385378 56 18341050834700124144 5912855 24 18055346101240225111 59755656 215 18334859463243856652 70251023 43 18336266743342204379 7364860 26 18412262852909346796 8863177 126 18041575731793532635 9841814 1 18187918452932604746 9962374 69 18340195371466761759 > 549.03 15.44 3.99 1.13 23.87 1.92 -0.01 -9.89 -0.45 -9.26 0.12 0.33 -0.08 -0.26 > 1226.99 > 291.7 > 2 5 10 $$$$