44564997 -OEChem-04252408193D 52 56 0 0 0 0 0 0 0999 V2000 6.2490 -3.4717 0.1528 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9126 -1.1653 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -1.2466 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 1.6550 -1.1028 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 3.5638 -0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 0.4564 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 -0.2163 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 -0.3132 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5032 -0.3988 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 -0.4925 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 0.6167 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -0.5210 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 1.8936 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -0.3285 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3598 -1.3791 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 0.9388 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 2.0709 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.7486 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -0.6052 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 -1.3496 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 1.7348 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 -1.1512 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -2.2651 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 2.6874 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -1.8681 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -2.9820 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1002 -2.7834 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 3.5850 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 2.5868 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 1.4585 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 -1.1978 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7138 0.3887 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 0.2228 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -1.3027 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8072 -0.9313 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9931 0.5837 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 0.4854 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7953 -1.0938 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 -1.5233 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 2.7745 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 -1.9251 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9179 -0.4365 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6606 -1.9930 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 3.0741 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -2.2486 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -0.4479 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -2.4306 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 2.7407 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -1.7150 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -3.6941 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 4.3692 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 2.5457 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 45 1 0 0 0 0 4 21 2 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 44564997 > 0.8 > 1 5 13 8 18 7 4 12 14 16 3 17 11 10 6 2 9 15 > 37 1 -0.19 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.27 17 -0.15 18 -0.05 19 -0.2 2 -0.81 20 0.05 21 0.36 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.16 29 0.47 3 0.03 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.27 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.14 9 0.27 > 4.2 > 10 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 3 4 5 29 cation 5 3 14 16 18 19 rings 6 11 12 13 14 16 17 rings 6 2 6 7 8 9 10 rings 6 20 22 23 25 26 27 rings 6 4 5 21 24 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02A8020500000001 > 69.2358 > 50.84 > 10050765 1 18409729526400540973 10165383 225 18265054824487636076 10411042 1 18267022761406442818 11135926 11 18196076957590541445 11445158 3 18340480093395908206 11475781 23 16878765172719796661 11963148 33 18191583275359655339 12107183 9 17984435040347917985 12166972 35 18201718414651082874 12236239 1 17988930007496672017 12616971 3 18201996630111528023 12730499 353 18339368589971748001 13009979 54 17916310437666847240 13140716 1 18409450323039212291 13383665 225 17894642448224093365 13383668 362 18269539702241443330 13533116 47 18410856581410213769 1361 4 18265613376721561175 13782708 43 18040715844933408259 13955234 65 18340484556020084136 14114211 68 18118419551323395740 14790565 3 17472706200376988557 14955137 171 18198903617860660632 15064981 113 14273994647313177995 15081414 286 18261674869798228869 15250474 111 17845924239027085079 1577012 14 18059863896355993777 15927050 60 18125722538051838918 16112460 7 18341900718670605547 16991971 28 18270694065255278542 16993427 108 17971178237215799458 17492 89 18340206276061132853 17844677 252 18335985286025585821 1813 80 18197782107553079358 19377110 9 17917992797926231905 19841028 212 18336827589669772011 20028762 73 18343019965520762191 20554085 129 18057595676603638552 20771845 171 17895762922985373156 20771845 65 18201998786290521538 21033648 29 17414971592427091138 21049683 271 18335428950511938652 21267235 1 18339644447199976175 21344244 78 18130779036923829544 21792934 111 18342729699241206409 22311459 1 18265897045661747021 23081809 10 18131354129324535905 23522609 53 18050885197392146085 23559900 14 18337944606444068297 249057 25 17846505807773841593 249999 5 18339077194290568368 25147074 1 18272381836329547593 255183 451 18340212895096119574 27425 322 15142103160991540972 3004659 81 18113335293581262471 3411729 13 18261390117956253800 34797466 226 16950565532307705645 350125 39 18408887295802798548 4073 2 18116155661413558043 5104073 3 18410018719691569449 513532 50 14057006040023176558 5385378 56 18341048627208259792 54076057 127 18339935920923485523 5912855 24 18055626468057325159 59755656 215 18334579079310164980 70251023 43 18336828589293897227 9831232 110 18271249309837001711 9962374 69 18340195366955503623 > 569.61 17.46 3.96 1.11 31.22 1.18 -0.01 -10.83 -0.5 -10.06 0.09 0.17 -0.04 -0.24 > 1267.294 > 305.2 > 2 5 10 $$$$