3575159 -OEChem-04242405143D 37 40 0 0 0 0 0 0 0999 V2000 0.4263 1.9999 -0.6702 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.2416 -0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0426 -1.7815 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.8862 0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 0.4058 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 0.3988 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 1.6979 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 -0.3463 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -0.0019 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -0.0669 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -0.8263 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 0.4985 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -1.4565 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 2.7974 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 -0.6448 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 0.0558 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -1.2013 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 1.4574 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3222 -0.2368 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 1.0916 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -1.1026 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 -0.4018 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -0.9810 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -1.3756 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.7414 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 3.7235 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 2.5123 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6517 3.0262 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -0.7468 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7432 0.5050 2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 -2.2339 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 2.4965 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3682 -0.5191 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6940 1.8432 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -1.5535 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 -0.3071 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3096 -1.3372 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 3575159 > 0.6 > 1 6 3 4 2 5 > 34 1 -0.08 10 0.05 11 0.12 12 0.18 13 0.63 14 0.18 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 -0.15 23 -0.15 24 0.15 25 0.37 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 -0.63 5 -0.05 6 -0.05 7 -0.14 8 -0.15 9 0.53 > 2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 7 8 rings 6 10 15 16 21 22 23 rings 6 11 12 17 18 19 20 rings 6 3 4 9 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00368D7700000001 > 63.4993 > 35.554 > 11405975 8 18335421321758126395 11646440 116 17988932167016006961 12107183 9 18336830793018821457 12166972 35 18343585156924431208 12236239 1 18334859432777820961 12516196 113 18408321082169773192 12553582 1 18187351122270783450 12616971 3 18410572929011535301 12633257 1 18407759252685656862 13073987 5 18265336294978585217 13140716 1 18337106877721514904 13533116 47 16917075408684334038 13583140 156 15697705004345826534 13685833 64 18259987080308869032 13862211 1 18333166163259065907 14123256 10 9511456728021788433 14251758 9 18411697677635072757 14251764 18 18409449215111300724 14251764 30 15719396144068773945 14341114 176 17775282768667857216 14420673 8 18409170974124157786 14739800 52 17843681307967905664 15042514 8 18269275845584700471 15142383 8 17603858966789504220 15183329 4 18335423460778472823 15196674 1 18338802320504316765 15348495 7 17703219719420226082 15461852 350 17131825504203095669 15537594 2 17967810527208919338 1577012 14 18340493360956352197 15788980 27 17632577158224058413 17492 89 18120096344867353683 1813 80 17676490523540893084 18222031 100 18335706022899075184 19141452 34 18272928341048189486 19489759 90 17846498115239546137 20028762 73 18412824706976630118 21033648 29 17560501924729170152 21267235 1 18335991921407088707 21365058 113 15647060343587909318 21781055 127 17416153657500099673 21859007 373 18116694267028784661 221357 26 12685090376443567414 23402539 116 17988918973008432909 23522609 53 17679050164677544844 23559900 14 18131634508525663696 23569914 152 11679036132820883203 23569917 315 18343587365361164967 23569943 247 18048037368151215914 23622692 88 18409727357040253175 25147074 1 18266173023184976348 2767999 5 12247674968020427210 300161 21 10663825152700068265 3004659 81 18335990826369939052 335352 9 18410294709598949205 3383291 50 18337672018446770835 345986 75 18042387067936712272 3472631 163 10807635836670058002 350125 39 18409732854562001389 351380 3 17967247585850297930 404807 14 16622392913032398086 4073 2 17751367398510271664 4214541 1 18411140238541572949 4325135 7 10015864279996675483 4340502 62 14908183053354207020 46194498 28 13695588828706596586 465052 167 18187369830905783674 5104073 3 18338241582390520721 5207 217 10735869582320329685 5385378 56 18129391393283823507 54039377 194 17677607559226938090 559249 180 18409164394634628291 5924683 9 17274245288061399207 59755656 215 18200599098554792287 6138700 20 18337395941605127494 67856867 119 18267864063479067464 7226269 152 17846499214561439025 8863177 126 17459766997480911395 > 461.35 16.05 2.09 1.01 2.67 0.83 -0.21 -3.64 -3.96 -0.15 0.59 -1.22 -0.04 -0.84 > 1018.734 > 247.8 > 2 5 10 $$$$