2456515 -OEChem-05072401273D 54 58 0 0 0 0 0 0 0999 V2000 -7.1665 -1.6869 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 1.1868 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 1.6228 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 -0.4504 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.1774 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 0.7292 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.3627 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.5855 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 2.2016 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 0.8602 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 0.7979 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 1.8808 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -0.4687 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 1.1910 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 1.4775 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 3.2431 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 -0.7158 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 -1.2964 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0229 0.3634 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 2.4708 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 -0.8803 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 4.2145 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 -2.1058 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 3.8277 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.5124 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -3.0600 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -3.8590 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -4.4067 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -4.8060 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1701 -2.9445 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 0.8070 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9992 -0.3283 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 0.3757 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 1.8613 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 1.2213 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 2.6098 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 3.2272 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 2.2681 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -0.8368 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8974 2.1611 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 3.5734 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0373 -2.2494 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 0.6940 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 2.1943 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 5.2678 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 4.5796 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -1.8007 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -2.7803 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 -4.1707 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -5.1443 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -5.8546 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1810 -2.8178 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3459 -3.5832 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 -3.4542 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 41 1 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 2456515 > 0.8 > 1 14 15 5 7 8 9 16 12 3 4 10 6 13 11 2 > 41 1 -0.36 10 0.41 11 0.1 13 -0.15 14 -0.15 15 0.31 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 0.08 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.28 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.37 7 0.37 8 0.37 9 0.37 > 5.2 > 9 1 1 acceptor 1 3 cation 3 2 4 10 cation 3 4 5 17 cation 6 11 13 14 18 19 21 rings 6 12 15 16 20 22 24 rings 6 2 3 6 7 8 9 rings 6 23 25 26 27 28 29 rings 6 4 5 10 12 15 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00257BC300000001 > 131.9649 > 45.849 > 10050765 1 18411137992395535561 10411042 1 18122906422300671550 10595046 47 18342178903739582785 10622 236 18201428139550256343 10835480 77 18335692871926025741 11315621 136 18409449159103068290 11443803 9 18043529624597341488 117089 54 17699016084710284558 11719270 70 18338792433663986752 11763715 3 18191893191678463229 11963148 33 18198615734825315911 12107183 9 17982461395264074017 12202916 173 17896309384897117800 12623949 98 18412835685012609975 12788726 201 17346328102479579001 13009979 54 17702386135441320792 131258 43 17916880006813165638 13533116 47 18341895207984627025 1361 2 18264489670677447265 1361 4 18339360894340400063 13692114 37 18123743421216109146 13955234 65 18342734160984441144 15001296 14 18334849546312524467 15927050 60 18197496435871666054 16989378 47 17916319263971885814 16990366 60 18263075514679350802 16991971 28 18270688550606980150 16993438 75 17540536150726410051 17492 89 18340205202525076209 19246450 95 17262735278520330921 19301676 85 17400638226146957031 19315092 285 18201723941957481497 19315958 150 18335986463273886197 19319366 153 18128813234555801396 19427546 62 18049160274470698236 20028762 73 18342176726243183580 20775438 99 18263071266487190067 21033650 10 16371569168519796229 21133410 171 16886070125347640331 21344244 246 18411143533171651854 21703447 108 18411691076181162152 22393880 68 17896031062499559547 23559900 14 18338227159811355353 23569914 152 17615655494733130455 23572383 38 18041283287401392699 23729417 116 18120943798529937604 23845131 108 17836360828459261200 249057 3 18050284765802393085 25222932 49 17986669488319309767 255183 451 18271532979341118174 32027 91 18264762165246475951 3504750 166 17037535476236638370 3534868 343 18337120076273093349 404807 14 18121503445247013835 4073 2 18261678172828078201 437795 96 17972612253449323411 463206 1 18045512906195308882 50009960 94 18042382686764563378 5104073 3 17845937334170990569 5309563 4 18123470475902341526 57527295 17 17606685712737742392 57634706 280 17486482991385267688 6004065 56 18409727340615082922 6058803 2 18129119847633770049 613672 6 17832962985352203054 6695519 79 17838070542753315065 70251023 43 18336266734557584537 7970288 3 17906732501525214806 9777508 108 17476074009436810528 > 591.59 15.95 6.24 0.97 28.12 3.98 0.12 11.28 -2.75 -11.91 -0.1 0.52 -0.07 0.53 > 1307.584 > 314.5 > 2 5 10 $$$$