5355814 -OEChem-06181301133D 37 40 0 0 0 0 0 0 0999 V2000 -0.1297 1.8798 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5456 -0.0487 0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -0.6794 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9847 0.0193 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -0.3215 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7246 -0.6615 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -0.6649 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 0.6459 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 0.0913 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.0445 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 1.3878 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 -2.0335 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -1.6364 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 2.0305 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3943 0.0396 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 1.5256 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 0.2789 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -2.7175 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 2.4563 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 2.0720 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4307 1.3993 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -1.9868 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 -1.0320 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -2.6183 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 1.9723 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 -2.5798 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 0.7934 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 -2.3976 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 2.7310 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -0.4660 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 1.0091 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -3.7759 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 3.4862 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 3.1300 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3769 1.9323 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1212 -3.0079 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8236 -1.3072 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 27 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 5355814 > 0.6 > 1 9 6 10 4 2 5 3 8 7 > 35 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 -0.15 16 0.56 17 -0.15 18 -0.15 19 -0.14 2 -0.46 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 0.09 6 0.1 8 0.03 9 0.36 > 2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 6 7 10 12 18 rings 6 4 7 11 15 20 21 rings 6 5 8 13 17 22 23 rings 6 5 8 9 14 16 19 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0051B92600000001 > 103.1916 > 35.578 > 10 15 18339349886460118216 10835480 77 18410003326233504341 11405975 8 18267304231344147723 11488393 25 17559693741124063302 11578080 2 16879607311883379733 11719270 70 18342451527052401394 11963148 33 18263919007058435778 12107183 9 17623299268639546443 12236239 1 17275109431001347954 12730499 353 18342179998887002394 13402501 40 18410011078163592258 14341114 176 18411424981487151573 14528608 73 18413389864795663054 14840074 17 18059856211931670479 15196674 1 18410292484404956196 15927050 60 17332528380847155084 15961568 22 17895196649160093524 17349148 13 17022907847573613261 17492 89 18339923688978517150 17844677 252 18340775848885643233 1813 80 17385445431908115965 18681886 176 18410009975343875928 200 152 18060699472582766737 20645477 70 18131073693229069510 21033650 10 16516814636962681852 21065198 57 18266740181884386068 21236236 1 18412263913903432057 21267235 1 18410581686038433835 21315763 129 18336262358470835928 221357 26 18341894069654945012 221490 88 18340209587961056934 22149856 69 18340785818211665235 22393880 68 18189616042750849526 23402539 116 18187078481408901839 23557571 272 18260266347783360661 23559900 14 18195802964726512634 239999 70 18201444658063302062 2871803 45 18408040697518682794 3004659 81 18334013857229113266 3246875 12 18196367237851530304 34797466 226 17988651808525155564 350125 39 18411982473111983612 3545911 37 18409730655580586372 4073 2 18259991491277556403 4214541 1 18338517430828009161 4325135 7 18334858341766392268 497634 4 18272656723311605777 5104073 3 18339360768846514544 5281201 14 18340772537819175630 5283173 99 18187640263579806717 5312625 73 18341893017292700200 59755656 215 18410860967015051630 7495541 125 17917424345897898424 77779 3 18411700941625529845 9709674 26 18408327670027171595 > 457.5 13.7 2.78 0.71 1.85 0.14 -0.01 0.93 -0.43 -0.6 -0.28 -0.02 0.01 1.3 > 1030.421 > 239.3 > 2 5 10 $$$$