70324773 -OEChem-05032419553D 45 47 0 0 0 0 0 0 0999 V2000 3.2280 -2.1849 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 0.0120 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 0.0366 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1809 -0.4781 -0.6253 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 2.6220 -0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.1465 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -1.1497 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -1.1562 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 0.2520 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -2.0019 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.3007 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -2.0051 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -0.3040 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 1.3793 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -1.1598 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 0.3345 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8390 -0.6384 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8857 1.5790 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 2.3873 1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 1.5992 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -0.6601 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6704 0.6294 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5802 1.8694 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -0.3900 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 0.8747 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -1.1586 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4258 -2.0680 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 0.6839 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -2.6664 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 0.3614 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -2.6731 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 0.3455 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 0.8233 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5065 -1.5419 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 2.4454 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 3.2101 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 2.8267 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 1.9263 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -1.6649 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7492 0.7386 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 2.8505 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 -1.1639 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5128 1.0849 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7387 3.5291 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 2.4671 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 70324773 > 0.8 > 1 15 46 65 33 22 59 63 12 45 57 35 16 48 8 29 49 42 52 50 44 34 27 54 47 37 56 68 61 5 38 32 13 6 31 58 4 20 14 23 19 64 53 24 60 9 3 67 7 62 55 66 36 17 11 51 21 2 43 40 30 41 26 25 18 39 28 10 > 40 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.54 16 0.12 17 0.16 18 -0.15 19 0.14 2 -0.87 20 0.1 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 28 0.4 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.51 7 -0.14 8 0.09 9 0.1 > 6 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 16 20 21 23 24 25 rings 6 4 9 14 17 18 22 rings 6 7 8 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0431122500000001 > 99.4751 > 50.749 > 10 15 17385725802724725143 10411042 1 17903351504193223378 10591671 39 17203330018195963199 10595046 47 18343300328411510251 106641 1 18113340825947448419 10670039 82 16056887896782867547 10693767 8 11095890332735949668 10730089 173 17989205932689957561 11315181 36 18410853262397447967 11456790 92 18261105271504101832 11524674 6 14923946760736998889 12236239 1 18411416173353577591 12596602 18 18261112946642106635 12925494 130 18191868040375857544 13167372 99 18412826876541074304 13540713 4 16445013216107296519 13668630 136 11458420215929728560 13685833 64 10159700200603651934 14178184 131 11026384731489325529 14251764 18 18410009948618854853 14394314 77 18339648841822497521 14849402 71 18410013277562063081 15048467 5 18412543214835289642 15183329 4 16056885723170894394 15301273 46 15647047140694851566 15419008 145 18189324689977469624 15604295 49 17774150349423477920 1577012 14 18343299233104951599 15840311 113 18335424547378877197 15961568 22 18272655615162875877 16989713 51 16916210226657458775 19611394 137 18190190173253261811 20281389 69 18187362116780412940 21033648 29 18265321993338857112 21150785 3 15697999647502199942 21585482 111 18262236591322730653 22122407 14 18340215179792361480 22224240 67 17676204676066415875 22956985 138 12253832165018514008 23035841 295 7997969081416064839 2838139 119 18131629002008448513 3009799 131 14836121065744069762 306946 40 17022892408627791757 335352 9 18335422379317269294 397830 11 15213879240422158205 4073 2 18187931715544467802 4325135 7 18343863308202660997 4340502 62 16370442246215428378 465052 167 11169910585415527202 5104073 3 17822847714874003546 5283156 175 8646771105894256655 5385378 56 18187358806221003746 5718773 13 10231493891109735692 5758199 1 18333450941139733603 5911458 16 18342179959705237289 59682541 35 17676492761187322313 6328613 192 18412825789645206179 636775 72 18271239543107900144 999808 66 11455597830233490253 > 488.69 23.61 2.32 0.95 4.66 0.65 0 12.92 -1.69 -0.66 -0.41 0.35 0.08 -2.09 > 1058.574 > 265.5 > 2 5 10 $$$$