70325566 -OEChem-05122400493D 42 44 0 0 0 0 0 0 0999 V2000 -2.4284 -2.1939 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 0.0939 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -0.6522 1.1175 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 1.3244 -1.9359 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 2.5893 0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 -0.3062 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.0584 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -0.7843 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 0.7221 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 0.5553 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -1.4069 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 0.3164 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -1.6460 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 0.3101 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 -1.0334 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 0.9049 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 0.1626 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 -0.4519 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 1.3835 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 -1.0157 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 0.4854 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 1.4262 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3837 -0.9730 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0460 0.2479 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 1.4125 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -2.0874 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 0.9924 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -2.5064 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 1.5116 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 0.9962 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 -0.9404 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -2.0010 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 0.5321 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 -0.3536 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 1.4088 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8439 2.3707 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 1.8849 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 1.1995 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9549 -1.8899 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1315 0.2810 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 3.4600 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 2.6062 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 7 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 70325566 > 0.8 > 1 12 9 6 4 11 7 2 10 3 5 8 > 38 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.54 16 -0.15 17 0.12 18 0.16 19 0.1 2 -0.55 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.37 31 0.15 32 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.4 5 -0.9 7 0.31 8 0.09 9 0.1 > 4 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 17 19 20 22 23 24 rings 6 3 7 9 14 16 18 rings 6 6 8 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0431153E00000001 > 104.0048 > 50.749 > 10 15 18409167718638732827 10554248 39 18335970978925469431 10730089 173 18413671305702967441 11315181 36 17967814968742666547 11646440 116 17418380220069779027 11719270 70 18131348575294311518 12236239 1 18260828207184191586 12596602 18 17240488031021340457 13167372 99 18186519878052262972 13533116 47 17988923319842916514 13785724 45 17758952628715405010 14251764 18 18186518817479768022 14849402 71 17241337987727373604 15183329 4 18410300206883060436 15348495 7 14924521834977128389 15419008 145 18114451268141054672 15419008 47 17275380997642079736 15461852 350 17845933034455065918 18336668 15 18186523207264263165 18608769 82 18272090556691592635 19611394 137 17970924469220106763 20281389 69 18335417967520855152 21033648 29 17845353596987014442 21150785 3 15554445206188175637 22224240 67 15502374547499736296 23035841 295 9511461130474010601 23536379 177 18114179730926687818 23559900 14 13254499990289212014 23569914 152 15475662745569175925 23569943 247 16082473476605885642 246663 6 13912319063294017858 2838139 119 18411132550407824941 3004659 81 18339646642434679694 3009799 131 16845573119167280042 34797466 226 17489314121650900372 3545911 37 17918274259880948611 397830 11 14057584434088651093 4073 2 18041003981251700562 4325135 7 18333731312641937765 4340502 62 17313103047041997066 5104073 3 13335555931474780157 54446538 1 18260550034636807717 59755656 215 17703792504832878631 59755656 520 17313382361845388635 6669772 16 17060627671985937463 > 468.12 20.37 1.7 0.99 0.83 0.16 0.18 5.87 -1.67 2.07 0.19 -1.41 0.13 -0.88 > 1026.674 > 251.3 > 2 5 10 $$$$