51508379 -OEChem-03282408003D 44 46 0 0 0 0 0 0 0999 V2000 5.4789 -1.7538 -0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -2.0290 1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5534 -0.6322 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -1.8092 -0.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -2.1917 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -0.1474 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 1.0058 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 0.0230 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 -0.5606 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 0.0765 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -1.1711 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 -0.6245 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 1.4103 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -1.1638 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 1.3719 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7637 0.1337 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5742 2.0176 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 0.1433 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0341 1.2130 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -0.6392 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0574 2.1579 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 0.7179 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 1.5004 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -0.3519 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6627 0.3394 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0105 0.9638 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 0.9005 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.1902 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -2.4060 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 1.9367 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -0.3592 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 3.0186 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 0.4663 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 1.8307 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -1.4814 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2487 2.4043 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9949 3.0912 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9245 1.6013 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7665 2.3371 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4012 -1.0011 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9169 1.8009 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2261 0.9472 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 1.9971 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7874 0.4022 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 29 1 0 0 0 0 5 11 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 3 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 51508379 > 0.8 > 1 7 4 6 3 2 5 8 9 > 36 1 -0.57 10 0.01 11 0.39 12 0.54 13 -0.15 14 0.63 15 -0.14 16 -0.14 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.12 23 -0.15 24 -0.15 25 0.57 26 0.06 29 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 39 0.15 4 -0.46 40 0.15 41 0.37 5 -0.49 6 -0.55 7 -0.55 8 0.2 9 -0.04 > 5.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 5 4 5 8 9 11 rings 6 10 12 13 15 16 17 rings 6 18 19 20 22 23 24 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 348 > 0311F49B00000001 > 75.7501 > 50.749 > 10 15 18113335332014383304 10299344 5 17274820251486174735 10411042 1 17838059205216760542 106641 1 17022903471081248229 11315181 36 18272653434162858873 11408170 108 16629973097899886230 11638347 137 16588019087571547728 11646440 116 18334581239082817109 11719270 70 7997971275854787632 11724838 91 18113616815696988687 12592606 108 8718823189626612105 12730499 353 18410856525549641782 12838862 33 17385997374567251799 13402501 40 18408318895894535900 13914758 101 11746929864098773831 14251764 18 12468357942663059167 14428016 86 18412825790114808448 14461889 52 17822016419205409691 14671636 106 18271804688411887335 14933364 13 18411700984649172805 15183329 4 15410898469881975976 15690457 1 12251902611904834353 15728490 51 18340766040357102839 1577012 14 17917985096601366926 1768 4 18341334482487051505 18006028 8 8142085360192373095 18335252 114 17988918968270652560 18608769 82 18408322220383339155 19302320 297 18188204429711268148 20157964 124 18273216383457124478 2026 5 8862404015168076248 20281389 69 18186517687797952068 20554085 129 17240198824544146201 20721686 124 17846503613262669758 21033648 29 18268699679958276856 21130935 74 17968940778323879899 21521721 280 18413392016806789875 221357 26 17988923349654233480 22224240 67 18040434395589182507 24771293 8 18260830393702762941 2747138 104 18041009427486125865 28498 318 9727636098873873649 335352 9 18272656741192887358 34797466 226 18059577957700461630 3545911 37 18408604738620488231 4073 2 18334579074472151642 445580 126 18272642459967426032 465052 167 10953453017274382712 5104073 3 17896315806099552233 5283156 175 15554451769314961502 5758199 1 18333733503360043459 59682541 35 18114467829576321353 6201320 215 13046205158604312919 67123 10 18343301471289100695 9953998 17 18186805790737239465 > 497.54 25.89 2 0.9 18.18 0.14 -0.03 -13.5 2.23 -2.65 -0.01 0.37 -0.04 2 > 1076.75 > 271.4 > 2 5 10 $$$$