56693594 -OEChem-05052403483D 41 43 0 0 0 0 0 0 0999 V2000 -3.6672 1.5583 -0.1542 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0140 -1.6602 -0.4449 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 0.2253 -0.7582 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 -0.5839 1.2539 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 2.2065 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 1.4716 0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -0.0526 -0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -3.4982 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -0.4324 -0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7362 -0.4274 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6921 0.9912 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 -1.2506 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 1.7717 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2394 -0.4653 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 0.9116 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -0.9891 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 0.0018 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -2.3746 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 1.0134 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 0.6339 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 1.5359 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -0.6234 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -0.0764 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0786 1.1808 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -0.9786 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 0.3306 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2064 -0.4197 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7815 -0.3612 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6472 -0.9405 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6018 1.5380 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6748 0.9245 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4652 -2.1632 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -1.5563 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 2.6737 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6218 2.0919 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.9935 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 2.5181 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -1.3427 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 1.9305 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -1.9589 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 -1.3661 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 26 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 18 3 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 M END > 56693594 > 0.8 > 1 6 13 4 9 11 7 10 12 8 3 2 5 > 31 1 -0.08 12 0.18 13 0.18 14 -0.18 15 -0.14 16 0.02 17 0.1 18 0.54 19 0.54 2 -0.34 20 0.09 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.57 27 1.08 3 -0.34 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.37 5 -0.57 6 -0.57 7 -0.49 8 -0.56 9 -0.55 > 6.8 > 8 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 1 14 15 16 17 rings 6 10 11 12 13 14 15 rings 6 20 21 22 23 24 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0361135A00000001 > 60.2366 > 40.654 > 10 15 18131061667673899744 10050765 1 18122064466232708908 10299344 5 18040435490515452104 10411042 1 17977667834622494227 11135926 11 18334284353937625943 11315181 36 17632298986588784609 11524674 6 17632576067524275807 11719270 70 18202565068938597950 12082328 90 14129049296959318383 12516196 113 18060138743059261905 12643181 29 18334293188885508403 12838862 33 18337376185266788143 13533116 47 13254527413855715029 13885169 127 18411981334761508065 14251764 18 18407759231221252593 14251764 46 18410575080368118125 14394314 77 18336266748196821329 14933364 13 18411700984971121012 15021287 119 17240208737993758325 15183329 4 17676483947423781723 15301273 46 18131066026606749672 15461852 350 17418371428830919197 15510794 2 18131072615761958022 15716309 27 18273494584908983437 16087824 20 18263925446195457893 21150785 3 13551192190800873888 21267235 1 18335143115947983449 21315763 28 18412262857003834565 21360443 120 17749108872430265235 21792934 111 18059846260872740872 22224240 67 16845569820674757318 23035841 295 18260546723242973848 23516275 137 17970079854784556274 23559900 14 18270112539135700633 249057 3 18334576858606136709 3004659 81 18187082870828782505 335352 9 18409448103083861109 3383291 50 18261398901455070627 3545911 37 18413107260379904821 4073 2 18188775071106273210 4325135 7 18187086157006018620 559249 180 18408885153273059047 59755656 215 18411140208033859326 59755656 520 16732984245385862427 6669772 16 13479126869964385544 999808 66 17822303409336671475 > 510.99 24.5 2.19 0.73 21.43 1.14 -0.03 1.72 -2.15 -2.54 -0.15 0.49 0.02 0.54 > 1092.91 > 284.1 > 2 5 10 $$$$