630253 -OEChem-12171809313D 38 40 0 0 0 0 0 0 0999 V2000 0.6419 -0.5314 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 0.2847 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -2.2476 0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 2.4379 -0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -2.6294 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 3.2879 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -0.9239 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.0020 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -0.2793 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 1.1997 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 -1.3732 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 0.5358 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 0.1038 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.1799 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 2.1375 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 1.8136 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 0.1537 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 1.0432 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -1.1002 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 0.6814 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 -1.4622 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 -0.5714 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 0.5232 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -2.9059 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 2.6443 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 2.0191 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -1.8108 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 1.3823 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -2.4387 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 3.1134 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -3.2504 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 -0.3280 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 0.6505 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 1.4363 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -3.2781 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7559 -2.2281 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 -3.7565 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 -0.1890 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 15 2 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 630253 > 0.6 > 1 4 2 3 > 32 1 -0.16 10 0.08 11 0.08 12 0.05 13 0.08 14 0.08 15 0.47 16 -0.14 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 31 0.45 38 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.53 8 0.09 9 0.08 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 12 15 16 rings 6 17 18 19 20 21 22 rings 6 8 9 10 11 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 34 > 00099DED00000001 > 94.2466 > 50.781 > 10 15 18271792550854700160 10319926 262 18267565950568601570 10369192 42 16982903393357178536 10411042 1 18265333000923746639 105312 117 17387962072137733285 10622 236 16909454977108495167 10693767 8 17624115497896539631 10906281 52 18267325233934736948 1100329 8 18337396032347865665 11524674 6 16988843877844457662 11578080 2 13469313694611069305 11720765 8 16191672904618030063 12236239 1 17313107423681840108 12553582 1 18260255352503344955 12788726 201 18189048707630700728 12838862 33 18264190466545139693 13140716 1 18265905829523131409 13288520 33 18410293601349764780 13402501 40 18341896268978894014 13540713 5 18123765407333285429 13583140 156 14979955869670092439 13862211 1 18408322189975683019 14341114 176 18411420597106530432 14790565 3 17547574782065283697 14866123 147 18410295826623353011 15042514 8 18263368139321972659 15196674 1 18410855507625990148 15352361 1 18410572933148396190 15537594 2 18113901541626644418 17492 89 17978790443745455695 17804303 29 18412265077005989481 1813 80 17458065971493883996 18927931 339 18409735053516457894 19141452 34 18343304781791241463 20510252 161 18269835328750278400 21236236 1 18341893022010076359 21267235 1 18334866008293512952 21279426 13 18122063100490936556 21403212 168 18270690766904569657 22122407 14 15984827068355088690 2297311 6 18411145701787439940 23366157 5 17680428045957281452 23402539 116 18412821408467581399 23522609 53 18120969249562426516 23557571 272 18342179930083421924 23559900 14 18340761632976858552 23622692 118 18199461255040205783 23845131 108 17331973715833400921 26918003 58 17989488515504395586 3004659 81 18113617911198375228 335352 9 18409448090336278189 3545911 37 18412546483906528768 4073 2 18261679255202203898 4214541 1 18411136914068048288 5104073 3 18340770450132767554 5924683 9 18130221666169978247 59755656 215 18336826381649318279 67856867 119 18188495799949244212 9709674 26 18264772236633574658 > 452.82 12.82 2.83 0.76 11.85 0.05 0.05 -4.49 1.71 -2.67 -0.54 -0.34 -0.03 -0.04 > 1002.518 > 242.5 > 2 5 10 $$$$