159287 -OEChem-05241312173D 39 41 0 0 0 0 0 0 0999 V2000 1.0741 -0.1919 -0.8225 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2153 0.3917 2.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 2.2651 -0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -2.4454 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 0.4527 2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 -0.1264 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -0.4800 -2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 0.0209 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.0183 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.1373 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -0.1315 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.2766 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.3320 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -1.2243 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 1.1518 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.1967 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -0.3388 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 1.1155 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 -1.2608 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -0.0909 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -0.2782 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0102 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4245 3.0387 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -2.7822 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 0.4832 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -2.1373 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.0927 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 -0.5450 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 0.0362 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.2991 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 0.9556 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -1.0478 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -0.6522 -3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 3.3760 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 2.4591 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 3.9166 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -2.0165 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -2.9028 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -3.7320 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 21 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 22 29 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M CHG 1 1 1 M END > 159287 > 0.6 > 1 2 > 33 1 -0.87 10 0.03 11 0.92 12 0.09 13 -0.18 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 0.08 2 -0.53 20 0.08 21 0.08 22 -0.15 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 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.53 7 -0.53 8 0.85 9 0.09 > 3 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 1 8 10 11 12 13 rings 6 10 11 16 17 21 22 rings 6 9 14 15 18 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 123 > 00026E3700000001 > 96.7567 > 45.702 > 10912923 1 17385442128940978316 11545043 162 18343867714543694646 11796584 16 18340770322001874350 12236239 1 17167855357699319079 12390115 104 18198346161561489681 12403259 415 18060422421585810326 12616971 3 16660639622814745120 12714826 92 18342460378441545043 12788726 201 17749961088662972899 13134695 92 15841262722872963376 13544653 18 16774083972793964376 13631057 29 16082508862905006547 13760787 5 15697999643634539516 13782708 43 18060135466089100655 14386348 63 17918270978277852303 14573314 32 18131067104337722292 15081414 286 16917066711507344304 15788980 27 17489866046544260892 15806764 133 18131069367759276129 15961568 22 18191015901922527436 17349148 13 16443337685203523496 17357779 13 16988557974883012872 17844677 252 18411138069187586144 200 152 16081078290702282399 204376 136 14996288019794509176 20645477 70 16774075159637013844 21033648 144 15625640817622873808 21033648 29 17703494541460907561 21033650 10 18263093145187115640 21065201 7 18410853244220605134 21756936 100 17168442483665349773 21792961 116 17917438601464040038 22122407 14 16081651059273313933 2297311 6 18409455816929773903 23175994 123 17489588978320203025 23402539 116 17676200294946345254 23557571 272 18343294868738021873 23559900 14 18341331171045796868 23569914 152 15691260470512208244 23569943 247 16591095409790565042 34797466 226 18342460382668077260 46194498 28 17916570068155189641 474 4 16225765203360275344 5281201 14 17988924487551554216 5283173 99 17774157890367625768 573450 72 17968087621012603706 90127 26 17989202642270352416 > 452.82 12.63 2.02 1.89 4.35 0.07 0.49 -0.05 -3.36 -5.68 0.17 2.92 -0.01 0.33 > 996.507 > 243.4 > 2 5 10 $$$$