997 -OEChem-03282415183D 20 20 0 0 0 0 0 0 0999 V2000 1.1810 -1.2941 0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.9447 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 1.1458 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.4447 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.8539 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -0.2670 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 0.7732 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -0.2143 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 -0.6500 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.3900 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5307 -0.3216 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 0.0840 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 1.0288 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 1.7892 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -0.5307 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 1.3255 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -1.2045 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.6451 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 -0.6200 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -0.7753 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > 997 > 0.6 > 1 2 8 5 7 6 4 3 > 18 1 -0.57 10 -0.15 11 -0.15 12 0.72 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.5 3 -0.57 4 -0.14 5 0.2 6 -0.15 7 -0.15 8 0.51 9 -0.15 > 3 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 6 7 9 10 11 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000003E500000001 > 24.5009 > 25.442 > 10219947 1 18041000652398149476 10857977 72 16415476073656891529 11062470 55 17458061569046702133 124424 183 14261355717299411734 12932764 1 18201715150185910432 13024252 1 17749108872951776333 13296908 3 16950282901383158392 13581323 91 17203611497177549381 14144814 61 17775567537224976964 15653759 3 15697998547995944315 15775835 57 17703517610036034035 18175812 5 16805324405037129574 190213 19 18131350804043909214 19422 9 18202568375577729086 200 152 18334566941320681399 20201158 50 16877942728572500387 20279233 1 16732982037503353936 20281407 28 16298393465207460505 20645477 70 18114168701456368542 20871998 184 16200148854713407325 21061003 4 17603876597730526357 3248919 1 17560797714942498268 369184 2 18409166593557579053 474 4 18053938739136013368 57812782 119 15936406758216590388 75552 356 17346880070079804343 77492 1 18272937145393393005 > 229.35 6.34 1.12 1.02 2.91 0.02 0.06 -0.01 0.72 -1.08 -0.03 0.69 -0.02 -0.23 > 477.857 > 129 > 2 5 10 $$$$