71268055 -OEChem-05092421013D 46 49 0 1 0 0 0 0 0999 V2000 -3.4822 0.0765 -1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -2.3513 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 1.1889 1.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5667 1.6834 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 -1.5914 -1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 0.5252 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 -0.2174 -0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 1.3197 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -1.7048 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 -2.2325 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.8050 -0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2736 -1.0614 1.0582 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3378 0.0141 1.1584 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7020 0.1658 0.3937 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7025 0.2489 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2942 1.4511 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 1.9742 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 2.5564 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -0.3751 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 -0.9044 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 0.0667 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 1.6124 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -0.2157 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 1.1142 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -2.5386 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.7192 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -1.0336 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2131 -0.2762 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 -0.6465 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -0.5391 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 1.5507 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 1.4772 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.2382 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 2.3710 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 3.5003 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 2.7392 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 2.4146 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 1.7771 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -0.0772 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0209 0.3632 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 1.8878 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -3.0066 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 0.9743 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -3.5957 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 2.5627 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 -1.8127 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 19 2 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 M END > 71268055 > 0.8 > 1 70 73 54 50 21 43 38 42 9 47 77 84 56 55 83 72 76 2 64 14 71 53 57 52 86 20 40 74 63 45 37 66 16 11 62 58 36 34 46 78 85 44 29 82 81 13 59 15 51 75 7 68 6 24 49 48 32 67 5 10 19 80 39 31 30 61 60 65 69 41 28 4 23 8 18 25 26 27 12 79 22 17 35 3 33 > 29 1 -0.56 10 -0.57 11 0.54 12 0.28 13 0.28 14 0.37 15 0.28 17 0.37 19 0.41 2 -0.68 20 0.11 21 0.23 22 0.28 23 0.28 24 0.04 25 0.47 3 -0.68 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.15 45 0.4 46 0.4 5 -0.68 6 -0.84 7 0.05 8 -0.57 9 -0.62 > 6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 9 19 cation 3 7 8 24 cation 3 9 10 25 cation 5 1 11 12 13 15 rings 5 6 14 16 17 18 rings 5 7 8 20 21 24 rings 6 9 10 19 20 21 25 rings > 25 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 043F76D700000001 > 65.6651 > 81.452 > 10 15 18041282166161766161 10411042 1 17764024667190528158 10763959 59 18260831484223542484 11045977 3 18335707152037637298 11089746 13 17489582355227574408 12236239 1 17561365080422869477 12403259 118 17896031208143741660 12403259 415 18335706074079785308 12422481 6 17676200282082789900 13631057 29 17843389929244626527 13675066 3 18336830900170911846 14528608 73 18343578551316873060 14790565 3 18339367473660332048 15081414 286 18270689770019008560 15196674 1 18340206392341721994 15375358 24 18333446526361395299 15788980 27 18412263956045684812 1601671 61 18333168366841182404 17349148 13 12757146866162937272 17844677 252 18271818946568562520 19784866 170 18333452032187676423 20645477 56 18040434361524615901 21033648 29 18113333119916393244 21120745 212 16530023968081124770 21150785 3 14189286114823432080 21279426 13 18411705370227630518 21709351 56 18410291445138909077 23557571 272 17168423749044034813 23559900 14 18336825273748521146 23569914 152 16976734685831123077 29717793 49 17275103894894206500 335352 9 18412823586896799766 34797466 226 14692289616050602208 34934 24 18408877426278779419 350125 39 18411423887014406428 3545911 37 18408608054720109163 474 4 18341612641901477016 5104073 3 18409168826597994346 542803 24 15936411139088611068 59755656 215 18335701581623069796 633830 44 18272369789167464654 90127 26 18187368769748207400 > 460.24 13.52 2.45 1.15 0.52 0.39 -0.04 -5.21 -1.18 -0.97 0.01 1.23 -0.22 2 > 994.557 > 251.8 > 2 5 10 $$$$