21474 -OEChem-03292409013D 31 32 0 1 0 0 0 0 0999 V2000 3.3017 -1.1356 0.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -1.1460 -1.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5087 0.9611 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 2.4630 1.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4118 0.2765 -1.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6518 -0.1899 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 1.1234 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 0.5428 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 2.0991 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -1.3874 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 0.5717 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 1.4974 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -1.8236 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 0.1355 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 -0.6203 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -1.0622 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -2.3054 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -0.6324 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 2.1137 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 0.6167 -3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.2813 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 2.6372 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 -1.9904 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 1.5133 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 1.5453 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 -2.7557 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 0.7293 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 -1.4014 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -2.0982 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -3.1354 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -2.5745 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > 21474 > 0.6 > 1 9 14 41 10 23 12 7 36 37 5 35 38 39 19 28 16 22 29 18 31 40 11 32 17 20 25 3 26 24 2 13 42 4 6 21 33 15 34 27 30 8 > 23 1 -0.43 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 0.28 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.05 4 -0.57 5 0.4 6 -0.14 8 -0.24 9 0.04 > 4 > 4 1 2 acceptor 3 3 4 9 cation 5 3 4 8 9 12 rings 6 6 10 11 13 14 16 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000053E200000001 > 39.5121 > 20.297 > 10366900 7 18052540173166307641 1100329 8 16538202114071449489 11471102 22 18272364334268874160 11640471 11 15984253174830387849 12202030 40 18187917408759594735 12506688 2 18336550434522481146 12507560 14 18131353012042351059 12507560 18 18267299829414366313 12633257 1 18272945911812216379 12714826 92 18041552521320233302 12824470 246 17969784073260627914 13533116 47 18267868457742216995 14115302 16 18114468842555762766 15501101 241 18336264655740288757 16752209 62 16588844821051836279 16945 1 17561089111262091973 17357990 137 15912778309138889993 17804303 29 18335146379838350187 17841504 4 18342738554561443617 19049666 15 18410567371292497833 19784866 135 17604704461150441139 21061003 4 18272644611155469958 228727 97 14562529544264899948 23175994 123 18271243807397682894 23557571 272 17313653928000101484 23559900 14 18261108590680176324 3286 77 18411697703558026215 3797600 57 16267718387994310003 81228 2 17769388123348454856 > 328.15 6.61 2.35 1.44 1.06 0.05 -0.65 4.42 1.51 -1.47 0.68 -0.11 -0.61 1.16 > 698.472 > 184.7 > 2 5 10 $$$$