4270310 -OEChem-05092412113D 60 64 0 1 0 0 0 0 0999 V2000 -0.7180 2.8960 1.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0265 -2.0685 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 0.4815 1.9303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 1.9862 -1.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 -2.8298 1.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5943 -3.7222 -0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -0.5902 0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -1.5815 -0.3939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 -0.1965 -0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4371 -1.9396 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.2555 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -2.4224 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -1.5919 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 1.6456 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 0.4681 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -0.9311 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -0.7200 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8421 -2.9435 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 2.2589 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5664 -0.7346 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9597 -2.9062 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 3.6277 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 3.8761 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.6924 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -0.8579 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -2.3795 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -1.5447 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 4.6652 -1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -2.3056 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 5.1613 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 5.9492 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 6.1965 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -3.0232 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 -3.4864 1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -0.3222 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 -1.9891 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -2.6003 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -3.4838 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -2.3909 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -1.9910 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9582 -0.5649 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 0.3104 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8714 -1.0707 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 -3.5917 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 -3.3968 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4194 -0.1407 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -0.3043 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5974 -2.5499 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3666 -3.9118 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -1.7592 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -0.2778 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -2.9669 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -1.4593 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 4.4949 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7262 5.3637 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 6.7603 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 7.1986 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -4.5708 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5547 -3.1343 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0077 -3.2367 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 33 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 30 2 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 4270310 > 1 > 1 8 23 19 27 24 25 26 18 28 21 4 15 17 10 5 20 12 29 22 13 2 16 9 14 6 7 3 11 > 41 1 -0.16 10 0.3 11 -0.12 13 0.27 14 0.09 15 0.62 16 -0.14 17 0.27 18 0.27 19 0.47 2 -0.56 20 0.28 21 0.28 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.63 34 0.28 4 -0.57 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.66 8 -0.81 9 0.58 > 8.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 5 7 9 11 14 15 rings 6 1 11 14 19 22 23 rings 6 16 24 25 26 27 29 rings 6 2 8 17 18 20 21 rings 6 22 23 28 30 31 32 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 004128E600000001 > 81.4603 > 55.942 > 10411042 1 18411140203580746743 10721379 63 18195822970530930413 11331351 85 18271237236087488807 11488393 25 18265608961035653909 11578080 2 17025177347348672919 11720765 8 18411695513293646645 11763715 3 18336843987279394918 12788726 201 18337119951612948902 13004483 165 18341041943859228382 13757389 114 17691997876525334452 13782708 43 17968944214456563019 13955234 65 18121503715582131051 14068700 675 18115025200024827414 14675019 173 18410856526008103841 14790565 3 17475793629254545909 14955137 171 18410571790930240715 15198563 99 18196086647010283693 16087824 20 18051410670405051749 16114785 44 17621870998830307412 16992752 21 18339092493164835942 17686467 74 18337942404308052770 18393751 57 17186439037192969568 19301679 30 18194402186844966198 19319366 153 17694786624692156567 20771845 65 18411418427425203835 21120745 212 18338245843240508708 21133665 82 17548144780672318804 21304303 172 18268714909052276495 21639891 77 18262225609005919381 21927370 108 18410577241264767034 23845131 108 17186716117995571420 24180151 214 10181492362517218132 24180151 40 18201173134193962032 255183 313 17766855926558077073 3418910 222 18408884007017743048 3552219 110 18187374186329897510 376196 1 16836578263633489973 4058900 60 17690012544946299149 4408954 87 17054161264690527121 6058803 2 17841986986714731199 6442390 28 17115795414838790532 6697151 62 18264463192726404671 6700243 42 17627546781464450718 6703917 75 17038114372970573933 77188 2 18411136935300194300 9896288 288 17977937982958153346 9962374 69 18268984457876549711 9981440 41 17472976685022408537 > 654.53 12.42 8.74 1.48 12.67 16.47 0.01 -23.69 -3.02 -10.31 -0.93 -0.75 -0.19 -1.7 > 1434.196 > 352.7 > 2 5 10 $$$$