10069063 -OEChem-05042421193D 48 51 0 1 0 0 0 0 0999 V2000 -1.7751 1.5161 1.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 1.5270 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.9863 -1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -3.4941 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 1.1055 -2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 3.0680 -2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -0.5692 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.3746 1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.5223 0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 0.8031 1.9475 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5548 -0.5433 0.5791 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8987 -1.2420 1.7195 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2820 0.9480 0.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9515 -0.4683 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 1.2645 -0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1598 0.9789 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 0.7586 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -2.7397 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 2.7093 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 0.9079 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 0.4580 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 1.2450 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 0.3923 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 0.6175 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -4.2207 -1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 0.0845 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.0440 -3.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 -0.9288 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 -0.8972 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -2.0367 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 -1.0708 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -0.2474 3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 0.6565 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 3.4565 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 0.2796 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 1.9807 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 1.3479 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 0.2665 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 0.5801 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -5.0662 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -4.2428 -2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 -4.2861 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -0.6403 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 0.2941 -4.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -0.6617 -2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2195 -1.6110 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7763 -0.0315 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5893 -1.4387 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 19 2 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 10069063 > 1 > 1 2 3 > 33 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.2 16 -0.14 17 0.1 18 0.78 19 0.45 2 -0.56 20 0.08 21 -0.15 22 0.28 23 0.09 24 -0.15 25 0.28 26 0.63 27 0.28 28 0.28 29 0.1 3 -0.43 30 0.1 34 0.06 35 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.57 7 -0.43 8 -0.57 9 -0.36 > 7.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 16 17 rings 6 16 17 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0099A44700000001 > 123.4309 > 41.649 > 11370993 70 18130509634799526386 11524674 6 17917144997162718534 11552529 35 18129939104698209082 11578080 2 18197773512633132177 12422481 6 18044385924346552273 12633257 1 17416989376600185738 13004483 165 18123177167837017127 13140716 1 17168727325912446697 13583140 156 17560227154897788040 15849732 13 17967818241054299297 16945 1 17894905196588913393 17980427 26 17196026842668430729 19930381 70 17480307772995284914 20600515 1 18057045933072628583 20602899 9 18199168621057607365 23419403 2 17056089055911655635 23559900 14 17916889966504994356 23598288 3 17896337946270743499 3380486 77 17908998938713961191 35225 105 17702944871842044222 4340502 62 17988935422854450497 469060 322 15051162531744017486 484985 159 18269535235602283166 6438718 38 17604983733067729452 > 519.31 7.39 3.41 2.66 11.67 4.1 1.32 0.27 -3.23 -3.8 2.33 0.01 -0.43 0.05 > 1126.288 > 284 > 2 5 10 $$$$