161500 -OEChem-03112022513D 33 34 0 1 0 0 0 0 0999 V2000 3.8773 -0.7971 -0.0208 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 0.4896 -1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 3.4276 -0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 2.1251 1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 0.0317 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -1.6041 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 0.3532 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -1.6392 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 -0.7246 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 -2.8848 0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -0.2594 -0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 2.4223 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2065 1.4679 0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7573 1.5206 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4030 0.6063 -0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8713 0.8514 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -1.1134 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 -1.8247 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -2.4484 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 2.9250 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 0.8718 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 2.0496 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 1.0776 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.2232 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 1.6086 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 3.9927 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 2.6893 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 -1.7989 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0715 -3.1198 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 0.7236 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2177 -0.5617 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8024 -2.2410 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6389 0.1163 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 161500 > 0.6 > 8 24 68 51 44 5 39 46 74 63 6 47 58 27 66 75 40 52 41 7 30 50 72 76 15 56 65 57 35 64 36 26 18 73 9 67 61 20 3 43 62 70 23 17 49 69 55 45 16 42 11 37 54 48 12 28 31 53 2 71 13 32 22 60 59 19 1 25 14 10 21 34 4 33 29 38 > 27 1 1.51 10 -0.57 11 -0.88 12 0.28 13 0.28 14 0.28 15 0.54 16 0.28 17 -0.07 18 0.04 19 0.08 2 -0.56 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.68 30 0.4 31 0.4 32 0.5 33 0.5 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 0.05 > 5 > 14 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 10 18 cation 4 1 6 7 8 anion 5 2 12 13 14 15 rings 5 9 10 17 18 19 rings > 19 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 000276DC00000008 > 4.6567 > 71.096 > 10616163 171 18339928117385075126 12506688 2 18264487475990967338 12553582 1 18337689597193102358 14178342 30 18191572083143419130 14866123 147 18196940963608845891 16752209 62 18263349318326446719 20291156 8 18336547213223058586 20645477 70 17686608452846974743 21650355 55 18411980234922917224 23184049 29 18410574019854126396 23402539 116 18272926107902286621 23419403 2 17630578255102614041 23557571 272 18343581820478185608 23559900 14 18268141131872008616 23598291 2 18042144106242682268 314173 41 18262802998391774762 58807428 26 17909285589146927561 7364860 26 17834396000726211805 81228 2 18198924551067382045 9709674 26 18272373010540818142 > 338.83 7.59 3.31 0.94 6.85 0.89 0.06 -5.34 -0.01 -1.69 0.3 0.3 0.08 -0.05 > 694.399 > 198.7 > 2 5 10 $$$$