72678240 -OEChem-05102419403D 65 69 0 1 0 0 0 0 0999 V2000 -3.4336 2.6340 1.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -1.5276 0.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 2.8563 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -2.7447 -0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 0.0342 0.8202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 2.4516 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 0.6072 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 -1.1291 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -2.0318 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 -2.2434 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -4.9220 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -0.9609 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 0.2577 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -4.1884 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -5.0872 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -6.2757 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 1.3697 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 1.4298 0.7242 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8488 0.6546 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 2.0471 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 2.2174 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -0.3778 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 0.0085 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0401 3.8183 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9323 2.8127 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 0.7634 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 2.1449 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6112 0.3480 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.1223 -2.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 4.2685 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 0.8873 -3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -2.6359 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -1.5247 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -1.9127 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2775 -2.9290 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -4.7729 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -1.9167 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -0.5912 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0778 -4.5256 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -4.4642 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -5.0271 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -4.7016 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -6.6855 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -7.0142 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.9134 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 3.1158 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 1.6123 2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -1.0671 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 4.2758 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 3.8492 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 4.3568 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 3.8843 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 0.2556 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.5695 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 3.1240 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 -0.4021 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 1.2806 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 -1.0733 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 -0.3085 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 4.6731 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 4.7340 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 4.5280 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 0.5335 -4.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 1.8562 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 1.0357 -2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 55 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 72678240 > 1 > 3 23 16 25 15 18 17 24 20 28 13 12 9 10 22 21 11 14 4 7 27 8 6 19 26 29 1 5 2 > 38 1 -0.68 10 0.21 11 -0.19 12 0.3 13 -0.16 14 0.37 15 -0.2 16 -0.2 17 -0.33 18 0.48 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.3 3 -0.36 30 0.28 36 0.1 4 -0.69 41 0.1 42 0.1 43 0.1 44 0.1 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.37 55 0.4 6 0.05 7 -0.73 8 0.16 9 0.21 > 9.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 13 17 19 20 rings 6 19 20 23 25 26 27 rings 6 5 8 12 13 17 18 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FB6000000003 > 84.9017 > 61.079 > 10411042 1 17400097274350984954 10622 236 17913750757844835383 10940486 97 17480300072060108449 11069576 57 18269818862019557311 11135609 187 18337954592602624065 11135926 11 18410293610134800137 11445158 3 17536910967144143473 11477941 20 17620483407131051470 11488393 25 18189883241198096727 11578080 2 17095805391571087239 11763715 3 17617950127692247334 12553582 1 17541947485944090211 12969540 114 18264761224295476805 13009979 54 17700124401505274107 13140716 1 18053679232868906331 13257819 101 17168968102253333429 13540713 5 17986678069774814705 13690498 29 17110752483741758028 138480 1 18049738312844190426 13911987 19 18266180711213593005 14508225 48 17833542401841264559 14790565 3 18338814393420684736 19427546 20 17544207429448356532 20028762 73 18342735200777788358 20511986 3 17897714599723610424 21033648 144 18041281066518295229 21796203 349 17115560204890746418 23559900 14 18336264522644522706 25147074 1 17915463796817965817 283562 15 18127991873684263737 3380486 145 16823641452733197849 376196 1 18041271162138666025 3882209 13 17757809157975605922 4017518 198 18341893022638096822 4280585 95 17689142422936944795 4409770 3 17832711544517622394 44802255 64 17970069061663089820 46194498 28 18044630067989850247 563151 97 18412553106282817537 6058803 2 18057893442016438073 6669772 16 18341060717314253854 70251023 43 18049161069134282195 > 600.43 10 7.51 1.68 8.34 10.87 -0.71 -5.83 -6.53 -13.34 -1.03 3.12 -0.69 -1.3 > 1282.012 > 337.6 > 2 5 10 $$$$