70247869 -OEChem-05072408193D 51 51 0 1 0 0 0 0 0999 V2000 -0.5154 -1.4520 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 0.2013 -0.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 0.3293 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -0.8442 1.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -3.9784 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -0.6310 -3.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -1.3981 1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 3.0519 -0.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 1.8403 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 1.2790 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 0.9949 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 0.3460 -0.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0085 -0.5035 -0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9552 -1.5283 0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5132 -0.5844 -0.9522 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6487 -2.3323 0.2101 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8348 -0.6157 -1.0451 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4597 -3.2810 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -0.3803 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5738 -0.3550 -2.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 2.5536 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -1.3161 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 3.3024 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 1.9854 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 3.3161 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 0.9512 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 -1.0578 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -2.1986 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -1.1937 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -2.9219 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -1.6784 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 0.9545 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 -2.7318 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -4.0040 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -0.5671 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 0.9393 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8611 -0.3144 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -0.9910 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 0.6954 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 -0.9690 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -2.3300 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 1.2485 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 -4.5769 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 3.6849 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 4.1413 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 2.6496 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.4518 -4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 -2.0052 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 3.5733 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 4.0924 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 3.2692 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 36 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 21 2 0 0 0 0 9 24 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 70247869 > 1 > 1 24 8 11 25 27 28 22 12 7 13 2 5 19 20 14 4 23 21 29 16 9 6 18 10 3 17 26 15 > 32 1 -0.56 10 -0.73 11 -0.73 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.3 2 -0.56 20 0.28 21 0.57 22 0.28 23 0.06 24 0.57 25 0.06 3 -0.68 32 0.37 36 0.4 37 0.4 4 -0.68 42 0.37 43 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 11.2 > 17 1 1 acceptor 1 10 donor 1 11 donor 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 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 4 > 042FE5BD00000001 > 54.0722 > 86.352 > 10366900 7 18342462585854184422 1100329 8 17473260972918328899 11221954 11 18202281394437601348 12553582 1 17104550120658188779 12633257 1 18342742935480963410 12788726 201 18265074538064822823 13083527 12 16755221060403800279 13140716 1 18339084903419358435 13294875 104 17835513821752117509 14022347 108 17902830596882624631 14081887 123 18191020321052367434 14223421 5 18267303312558821152 14466204 15 18122328100289623872 14955137 171 16755238038920957995 16752209 62 17895196657660200695 16945 1 18200887196761372575 19049666 15 18270691873993301390 20510252 161 18408603690859367059 20600515 1 18043810016418886941 21524375 3 18122908633902562429 23419403 2 16169146161051653102 23526113 38 17843433750442104206 23557571 272 18193287518154997414 23558518 356 18342452638731597321 23559900 14 18335133245801719212 2748010 2 18053964010543702447 392239 28 18340779161202292921 81228 2 18267606709233298501 > 451.7 6.72 4.22 1.99 2.7 1.28 -1.31 0.49 0.88 -1.38 2.56 1.1 -0.64 1.16 > 899.381 > 263 > 2 5 10 $$$$