29970323 -OEChem-03282406423D 29 29 0 1 0 0 0 0 0999 V2000 2.1497 2.1395 0.2174 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -1.2587 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 2.5768 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 -1.1018 -2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -1.7725 0.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 -0.7949 -0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 0.0942 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 0.2069 -0.7226 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1036 1.4024 -0.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2279 1.1443 0.3457 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9078 -0.1921 0.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0728 -1.0918 -0.9593 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9386 -0.5227 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -0.3990 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -0.4305 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 0.3735 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 1.5930 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 1.1898 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.1571 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -1.9505 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -0.6146 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 0.2399 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2229 0.3292 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 2.6986 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -2.0328 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 -1.9627 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 0.5246 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -0.6090 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -1.2350 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 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 13 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 29970323 > 0.6 > 1 7 17 10 14 8 11 12 15 4 13 9 5 16 6 2 3 > 19 1 -0.34 10 0.34 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.56 23 0.37 24 0.4 25 0.4 26 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 > 4.2 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 2 8 9 10 11 12 rings > 15 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 01C94F9300000001 > 25.7393 > 50.794 > 10219947 1 18411420656666035509 10465860 71 14706928445195997947 11086676 242 18411426089588759672 11471102 22 18335703870513616865 12251169 10 18343301474460786339 12423570 1 12688419589692585252 124424 183 18114736054262399469 13571099 52 15195289724379981315 14817 1 14379741165049138253 15775835 57 17845384417129271009 16945 1 18341609304590620630 17357990 137 17632025254836884201 18186145 218 9943537331174037377 20645477 70 18188197793215869955 20653085 51 12534765215165323122 20671657 53 15864078641311002014 20871998 184 18127673955973063604 21524375 3 17477500054263539933 22112679 90 17843946264383227268 2748010 2 17841145550674810574 528862 383 18263357160873672528 549884 4 11314311693463884699 81228 2 17974864864963671789 > 267.09 5.18 1.92 1.46 2.3 1.15 0.32 -2.33 -2.87 -1.08 0.05 0.39 -0.56 -0.04 > 534.622 > 156 > 2 5 10 $$$$