16115349 -OEChem-05102419173D 37 40 0 0 0 0 0 0 0999 V2000 -5.5228 0.8907 -0.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 3.3763 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 2.3542 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -3.8544 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 -0.1511 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 -0.0585 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 0.9955 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 1.1957 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -1.4264 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 2.3430 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 1.3202 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 -1.0791 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0914 0.1790 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 0.9542 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 0.9552 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -2.0332 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 -2.0323 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 0.9279 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 0.9289 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 0.9151 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -3.2357 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -3.2349 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 3.2522 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -2.1993 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 2.2996 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -1.9719 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.9664 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 0.9682 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 0.2700 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -1.5926 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -1.5910 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 0.9177 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 0.9196 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -3.7496 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 -3.7481 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 23 2 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 16115349 > 0.6 > 1 > 37 1 -0.19 10 0.62 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.19 23 0.16 24 0.16 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.06 6 0.03 7 -0.01 8 0.12 9 0.03 > 2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 6 11 16 17 20 21 22 rings 6 3 5 6 7 8 10 rings 6 4 9 18 19 23 24 rings 6 6 8 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F5E69500000001 > 81.4089 > 35.548 > 104564 63 17690008155315168757 10906281 52 18272384061639441556 10967382 1 18410856521486198340 1100329 8 18410571829405228136 11421498 54 17488749956996740241 11578080 2 16985737912130409898 11680986 33 18125714827915681416 12011746 2 18410300172850226780 12035758 1 18410018748980438634 12236239 1 17775282738418852569 12422481 6 18048628033812817947 12592029 89 18189330186891530091 12715332 25 18412543214924804542 12788726 201 18122893493679412746 12969540 114 18261380127107728541 13140716 1 18267017435689441008 13583140 156 16732967731131022492 13911987 19 18334577910477557308 14178342 30 18052808432671593136 14790565 3 18339367353127252916 15209289 33 18201999889358813201 15309172 13 18410858715745209137 16728300 4 17172622694152227018 16945 1 18410855413500790948 17138139 8 17698969029802015119 17492 54 18263625356080503903 19591789 44 18337669724210527734 20028762 73 18201718487977438791 20197701 30 18410569570241757411 20602899 9 16272213002608087702 20739085 24 18120962532433847344 20775438 99 15828267835763888703 21033648 29 18261939787391345476 21033650 10 16844196496619461552 21197605 99 18266753561710560835 21421861 104 17687472260816541649 21524375 3 18409731733580499883 229495 10 17024286562293835798 23184049 59 18410297986511614264 23227448 37 18187931754451744444 2334 1 18122344846699569284 23402539 116 18201430359620937580 23419403 2 16842469352503537667 23558518 356 17682395102550464392 23559900 14 18342172298469862312 238 59 17901065734759358277 283562 15 18196653995337666008 3178227 256 18335993017035316769 335352 9 18410856551857041868 3383291 50 18121217581068103866 34934 24 18408601496405411536 350125 39 18121788488829863993 352729 6 18200045043604838358 38695281 34 18270397179671457191 404807 14 14901751795480051086 4340502 62 18339376171538175905 474 4 18271248209860448083 5104073 3 18266729359664287192 6138700 20 18123191208523230622 6669772 16 18338800009786252542 69090 78 18410011031209076234 70251023 43 17622447139102912287 7164475 11 17979070818687558702 7832392 63 18339077207048557600 81228 2 17828753285698733939 8272917 22 18197221348154447549 > 470.8 7.94 3.79 1.1 2.04 2.87 0 -3.36 0.01 -1 0 -0.87 0.39 0 > 1061.931 > 246.7 > 2 5 10 $$$$