54679752 -OEChem-03282411283D 31 33 0 0 0 0 0 0 0999 V2000 1.5463 -1.7731 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 2.1433 0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -0.0674 -2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -2.6024 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -0.1253 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 0.4653 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -0.2334 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 0.6304 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 0.8247 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.0503 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 -0.6688 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -1.6239 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 1.6858 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 0.0250 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -0.9411 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 0.0475 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 1.4301 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 0.1180 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 0.1983 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 0.2210 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 0.2964 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 2.7260 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -1.9670 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.0099 2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 2.2671 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 0.2573 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 0.2966 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 2.6580 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 0.0069 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 0.7236 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 0.4959 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END > 54679752 > 0.6 > 2 5 6 3 4 1 > 31 1 -0.23 10 0.03 11 0.08 12 0.71 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.01 8 0.03 9 0.05 > 1 > 8 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 14 16 19 20 21 rings 6 8 11 13 15 17 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 172 > 034258C800000002 > 73.2208 > 40.624 > 11471102 20 18410293610050404184 11796584 16 14908183053480710324 12236239 1 17775284950363368185 12403259 415 18186511112198163284 12403814 3 17530963617984678783 13140716 1 18338233903231445354 13583140 156 16443884168284168516 13862211 1 18410570665780307746 14294032 229 16343144603405466073 14386348 63 17821450153325959353 15099037 51 18409730673134794086 15196674 1 18338518663604974994 15309172 13 18408044022002607547 15848702 151 17774449261075236118 16945 1 18409726245129169370 16988056 13 14245090354148921817 18186145 218 18411694405012385588 200 152 18272929405894019609 204376 136 18408325509648130595 20645477 70 18335699391084721194 21033648 144 18269824475779235228 21033648 29 18041543811100618652 21033650 10 16628871463771853072 21267235 1 18410863131625535194 22854114 59 18260833700278473569 2297311 6 16226051067508713029 23175994 123 18186806880894691021 23184049 59 18408608075720373848 23402539 116 18130785668147442948 23493267 7 17313375708582110208 23536379 177 16200437948888260322 23557571 272 16733263456656033165 23559900 14 16298944234760620810 23569943 247 17628936534056068246 26918003 58 18187087256106196272 2748010 2 18194966477275400962 335352 9 18410857672917281126 34797466 226 15123511462315037832 34934 24 18337949099739385136 350125 39 18049167957966139779 4340502 62 18410584985417635075 474 4 18344149202083391402 5104073 3 18264483061371054456 602551 16 16153717573419666976 77492 1 17775563118236444347 8272917 22 18270124496524644599 9999458 23 17821731658868510006 > 396.95 10.73 1.66 1.1 0.96 0.42 0.29 -2.02 -0.58 1.09 -0.08 -1.39 -0.03 -0.08 > 888.006 > 209.8 > 2 5 10 $$$$