5281007 -OEChem-03292404103D 23 23 0 0 0 0 0 0 0999 V2000 3.4952 -1.2177 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -0.5892 -0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.3235 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7389 -0.2891 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 1.8723 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 1.2450 0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -2.2067 0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 0.5265 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 0.1525 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -1.0401 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 0.1220 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -1.1409 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 2.2418 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 1.1276 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -0.2078 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.6270 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -1.7041 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4119 0.9976 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -0.5455 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 0.4567 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 3.2858 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -3.1542 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 -2.0984 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 3 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > 5281007 > 0.6 > 2 8 9 13 17 10 7 14 15 6 16 4 1 12 5 11 3 > 17 1 -0.57 10 0.27 11 0.27 12 0.63 13 0.6 14 0.36 2 -0.54 21 0.06 22 0.37 23 0.37 3 -0.31 4 -0.5 5 -0.66 6 -0.66 7 -0.8 8 0.66 9 0.45 > 3 > 6 1 1 acceptor 1 6 acceptor 1 7 donor 3 4 5 8 cation 3 5 6 13 cation 5 5 6 8 9 13 rings > 13 > 0 > 0 > 0 > 1 > 0 > 1 > 9 > 005094EF00000002 > 32.6357 > 30.863 > 10219947 1 18131633378458531215 11471102 20 18411131454869170661 12346645 6 18272929466086800396 12932764 1 18199757002002992453 14251717 144 18340479049618835223 14252887 29 18060424577696757934 15219456 202 18261675977709172275 15442244 35 18270401573180849505 161256 15 18411412900002896604 20201158 50 18334013865376105179 20279233 1 18114459054525644651 20645477 70 18342734126729840591 20708731 107 18262244429357678268 20715346 28 18114463487021473891 20871998 184 17699841835422045950 20871998 22 18129667374770210550 2748010 2 18268696243530979884 581208 293 18339916133887683789 7364860 26 18272647999821505864 81228 2 17908142071141662160 8809292 202 18186806876546690475 > 231.78 6.06 2.05 0.77 5.51 0.3 -0.13 -1.86 0.43 -1.72 -0.29 0.42 -0.11 0.59 > 472.447 > 137.5 > 2 5 10 $$$$