216416 -OEChem-04192406103D 62 66 0 1 0 0 0 0 0999 V2000 -2.6713 -1.9678 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 -3.3942 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 -0.8088 0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 1.7298 0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4237 0.4164 -0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0402 1.4232 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 -0.5775 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 0.6494 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 -0.4841 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -0.2266 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.7196 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -1.6304 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2740 -1.2025 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6477 -0.9253 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4579 -0.5158 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0477 -0.3369 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 -1.4369 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -1.2269 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 0.1970 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -1.6242 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 3.5423 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 2.7984 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -2.5739 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -2.4776 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -1.1536 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -1.8142 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.3900 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -1.3956 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 4.4497 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 3.7057 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 4.5313 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 2.2359 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.7054 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 2.3471 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 0.8267 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 0.2657 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 1.3397 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -1.7206 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1463 -0.8725 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -2.2896 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7068 -1.9714 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 -0.3621 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6455 0.4638 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3721 -1.1106 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7415 -0.8407 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0415 0.7295 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 -1.3627 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -1.5644 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 0.9621 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.5508 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -2.6899 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 3.4860 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 2.1630 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 -3.3772 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 -1.2579 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 -0.0980 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -2.5939 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0755 -0.0562 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 5.0919 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 3.7667 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 5.2367 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -4.0408 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 62 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 24 2 0 0 0 0 17 47 1 0 0 0 0 18 26 1 0 0 0 0 18 48 1 0 0 0 0 19 27 2 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 29 1 0 0 0 0 21 52 1 0 0 0 0 22 30 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 216416 > 1 > 1 22 11 7 10 25 15 14 20 8 19 18 9 21 17 26 5 4 16 3 6 12 13 24 23 2 > 41 1 -0.36 10 -0.14 11 -0.14 12 -0.15 13 0.27 14 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.81 30 -0.15 31 -0.15 38 0.15 4 0.14 47 0.15 48 0.15 49 0.15 5 0.29 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.14 > 7.8 > 8 1 1 acceptor 1 2 donor 1 3 cation 5 3 13 14 15 16 rings 6 10 18 19 26 27 28 rings 6 11 21 22 29 30 31 rings 6 4 5 6 7 8 9 rings 6 7 9 12 17 23 24 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 00034D6000000001 > 91.08 > 40.619 > 10688039 33 18409166589246995396 10721379 63 17387148635470085916 10763959 59 18408884071046730821 11297750 10 18341040814931513784 11331351 85 18272649026524184277 11456790 92 18410022027169406137 11578080 2 15909334544874727232 12166972 35 18041003942612286333 12422481 6 17917159286117654481 12645989 146 18413669123981212791 13782708 43 17896045511139686099 13785724 45 18411143536585703094 13878862 14 18191850418636589565 14400156 96 17915444202671291969 14725015 67 18339636738324816146 14866123 147 17905886981704937466 14955137 171 18408324406253018063 15131766 46 16197870714213455946 15183329 4 15984831462935124987 15348495 7 17969506099278369083 15419008 47 17967808337123453077 15420108 30 17551777545472546920 15927050 60 17472142774162407730 17868525 174 18338235002484915313 18335252 114 18410565202956297983 19301679 30 18192992621828610130 21360442 67 10015866479590084661 23559900 14 18339640157128924067 23845131 108 17474952021786485177 24771293 8 18127677426180018912 24893992 56 18334858325936872851 249057 25 17775014518306881571 249057 3 18342740741064489391 3103668 31 18117557332359431613 3383291 50 16035784639441919270 4144715 1 18044663229342937915 58902169 19 18130497622815217255 59520757 100 17901382299429745597 6086070 43 18118374411570049023 > 621.25 17.81 4.93 1.36 40.63 6.94 -0.08 -17.87 -2.28 -4.62 0.74 -0.4 0.29 1.01 > 1352.243 > 337.8 > 2 5 10 $$$$