21002832 -OEChem-03282416073D 47 50 0 0 0 0 0 0 0999 V2000 4.0799 2.8744 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.4680 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 0.7699 0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -2.5051 -0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 -2.5928 -0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -0.8047 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 0.0715 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 0.3629 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 1.2154 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 0.3459 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.1753 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -0.4873 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 1.1497 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -0.8839 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 -1.2629 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 0.7234 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 0.9027 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -1.3101 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -0.5064 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 -0.6094 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 -3.1417 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 1.5297 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7040 1.5822 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 0.7725 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 3.4476 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -1.0197 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 -1.7154 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -0.7337 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 0.4458 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 0.1068 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.2122 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 2.0680 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.5636 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 2.1171 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 -1.5445 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 1.5127 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 -2.2678 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -0.8492 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -1.1804 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -4.2135 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1904 2.2942 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 2.1399 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 0.9807 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 1.1887 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 4.5243 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 3.3200 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0278 3.0663 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 21002832 > 0.8 > 8 32 33 12 2 14 16 20 24 22 30 31 11 26 28 5 17 23 18 25 10 13 19 21 6 1 29 3 27 7 9 4 15 > 32 1 -0.36 10 0.1 11 0.41 13 -0.15 14 -0.15 15 0.31 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 0.47 22 0.08 23 0.14 24 -0.15 25 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 44 0.15 5 -0.62 6 0.37 7 0.37 8 0.37 9 0.37 > 4.2 > 8 1 1 acceptor 1 3 cation 3 2 4 11 cation 3 4 5 21 cation 6 10 13 14 16 18 19 rings 6 12 15 17 20 22 24 rings 6 2 3 6 7 8 9 rings 6 4 5 11 12 15 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407A5000000008 > 114.4968 > 40.774 > 10165383 225 18267027331447305420 10366900 7 18115887238662962034 10411042 1 17979919303407128262 10595046 47 18343865515794765137 10693767 8 17773325543803571502 10835480 77 18408880720814348141 11719270 70 18340481184698045026 12107183 9 17479185167454206003 12236239 1 17418377952363988874 12403259 415 18260556640227605865 12730499 353 18410862087774480538 12788726 201 17060346184551072499 13009979 54 17057816096901301098 13402501 40 18260265282589760388 1361 2 18337952406110192684 14528608 73 18412265042672417165 14931854 50 17917162692686798000 15183329 4 18339921511962529793 15961568 22 17749394792824708556 16079462 125 17967524662959988621 16989378 47 16843343198292074246 17349148 13 14779267492804254871 17844677 252 18341620265568926813 18222031 100 15554435285383310835 19319366 153 17988635307619864142 200 152 18130507440345395283 20157964 124 18412262835112162756 20511986 3 17458891692173711883 21033648 29 17676492769355504121 21403212 168 18340194268577363376 22149856 69 18265637505746759739 22393880 68 18040714719731124059 23081809 10 17418373567777366633 23559900 14 18409728426692961595 23845131 108 18335982086233259082 239999 70 18272657809790801302 335352 9 18341338860334852364 34797466 226 18201444675047472661 4072396 5 14634864245418955217 4073 2 18113907065329016387 4098825 35 18341049632699734905 4325135 7 18272933825542000231 474 4 18342459262029382600 5104073 3 18333737888247255729 5283173 99 18041556932726666493 59755656 215 18408609141305020542 6327066 14 18194119853496833932 6695519 79 17985841559836887874 > 488.69 15.68 2.91 1.05 13.35 0.21 -0.18 6.35 2.8 -5.13 0.28 0.96 0.05 1.84 > 1067.544 > 263.3 > 2 5 10 $$$$