46230861 -OEChem-05082417533D 31 32 0 0 0 0 0 0 0999 V2000 -2.0396 2.5930 0.2308 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.1495 0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8601 0.7658 -0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 -1.4984 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -1.5907 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -0.0976 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 -0.5344 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.1108 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 0.9891 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -0.0849 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 1.1347 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 -1.2805 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 1.1585 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -1.2568 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.0373 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 -1.7565 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -2.2125 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 -2.5876 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 -1.4158 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 0.8005 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -0.9419 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 -0.7432 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 -0.4730 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.7392 -1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -1.0005 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 1.5810 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 2.0727 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -2.2367 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 2.1080 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -2.1879 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 -0.0189 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 46230861 > 0.6 > 1 4 3 6 9 10 7 5 12 8 13 2 11 > 20 1 -0.38 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.66 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 4 0.3 6 0.3 7 0.3 8 0.14 9 0.5 > 4 > 4 1 1 acceptor 1 3 donor 6 10 11 12 13 14 15 rings 6 2 3 4 5 7 9 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C16D4D00000001 > 29.8014 > 20.297 > 10014705 185 18114178618904840909 10608611 8 18412544288819862696 11615757 297 17132119069211752186 12107183 9 17688024215700813786 12162725 195 18409453570150213972 13167823 11 18409164407187500146 15196674 1 18410575084663091916 15442244 35 18193276291448134522 17492 89 18410857629208927050 17802600 8 18342172271787506912 17834072 33 18334017224520169420 17834074 16 18411138026211448342 18186145 218 17603862312489763211 18522853 276 18411136939473939624 19050596 39 18411703183619589872 200 152 18342735234683566567 20300324 65 18342454846586802281 20510252 161 18342461417707384969 20645477 56 18265621991913708373 20645477 70 18412263904918151054 21267235 1 18410020935351166506 22485316 2 18408601474297760490 2306618 200 18130232571060112777 23402539 116 18413100659167976661 23402655 69 18410576193239408086 23557571 272 18202009797801106597 23559900 14 18411695478780706720 26918003 58 18261388979093516458 351380 180 18411696586623773660 3545911 37 18409168809454761756 4028521 119 18187358797119028205 42 15 18334858311965416974 4214541 1 18410292471667909772 5104073 3 18411982442635782810 5374978 207 18411980282087897192 573450 72 18262228933036384242 58051976 100 18337393746808033743 58051976 378 18342457027982062390 69090 78 18410290311220407535 77779 3 18410294709435431342 9709674 26 18340494382520537966 9971528 1 17603866706921627116 > 302.58 10.09 2 0.72 2.7 0.85 -0.01 -1.39 -0.04 -1.2 0.15 -0.06 -0.01 -0.01 > 611.746 > 177.4 > 2 5 10 $$$$