10669003 -OEChem-04262416313D 54 56 0 1 0 0 0 0 0999 V2000 0.7168 -1.9902 -1.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -2.1507 -1.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.7803 0.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 -1.7531 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 0.1682 -1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 4.6680 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 2.3418 -0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 2.1101 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1292 2.2374 1.8894 C 2 0 0 0 0 0 0 0 0 0 0 0 0.4891 0.9872 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 0.8348 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.1397 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.5653 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.4596 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -1.3306 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 0.0560 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 0.9861 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -1.6177 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -1.4063 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.7156 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -0.0441 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 3.6060 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 -1.8753 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -1.2480 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 3.5606 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 -1.2793 -2.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -3.5162 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.1998 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 -1.1633 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 2.9650 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 3.0270 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 2.5943 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 1.2964 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 0.3724 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 1.5419 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 0.5974 2.4311 H 2 0 0 0 0 0 0 0 0 0 0 0 -3.1014 1.9924 -0.6235 H 2 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -2.5135 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -2.7601 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 2.9258 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 3.1614 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 4.5689 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0733 -1.9409 -3.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.9877 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.3931 -2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -3.9753 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -3.5917 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -4.0542 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 0.0112 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 0.1292 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 1.2048 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 -1.5765 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 -1.3960 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 -0.0777 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 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 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M ISO 3 9 14 36 3 37 3 M END > 10669003 > 0.8 > 1 13 10 14 12 29 31 2 20 6 22 30 26 24 9 5 4 27 7 25 8 18 17 3 21 23 11 28 16 15 19 > 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 3 > 1 > 2 > 00A2CBCB00000001 > 134.9159 > 50.78 > 11421498 54 16515955965995255089 11488393 25 17899434248165931169 12236239 1 16443338758782317443 12403259 226 18198903600465124258 13134695 92 17988919002983344971 13140716 1 17415538056138903962 133893 2 17971215809061949505 13544653 18 18059851736269928587 140371 6 18411146860922038923 14955137 171 18200315566304272248 15664445 248 18261112984811372506 16114785 44 15086562048368427880 17357779 13 18272075076927337721 1813 80 18409174294207126809 20600515 1 18340499905974652363 21033648 29 18059555997991645739 21285901 2 18198890431799450374 21703447 108 18266452106335161482 23419403 2 18199728341406995697 23557571 272 18264194825625604852 23559900 14 18263351650873698139 3298306 158 17756436211402263180 38695281 34 17834114530282183296 46194498 28 18188207731917730319 5104073 3 17845088459523300074 6669772 16 17832149698761446436 7495541 125 18041565848857032011 81228 2 18052561896963197739 > 556.61 8.83 4.08 1.99 5.11 4.25 0.17 -6.76 -0.47 -2.24 2 -0.49 0.54 0.66 > 1188.77 > 305.7 > 2 5 10 $$$$