70289707 -OEChem-04252412303D 44 46 0 0 0 0 0 0 0999 V2000 -5.1550 -1.9890 -0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 0.5027 -1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 0.0574 -0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4291 0.7906 1.2728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 1.6354 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 1.2448 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 -0.4028 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 0.9213 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 -0.4508 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 0.7480 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -1.4452 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 1.2808 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -1.0575 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 0.2411 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -0.5613 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 1.5980 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 -0.1706 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 -1.0206 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7926 1.1387 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -0.6494 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2099 -2.0236 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5559 1.8066 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -1.6957 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 -0.4988 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 0.9035 2.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 2.3411 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -1.2266 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -2.4287 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 2.2757 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -1.2325 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 2.6195 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -2.0423 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 1.8139 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 -2.2760 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7336 -1.0630 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9216 -2.7965 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 1.8423 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 2.0059 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 2.5773 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 -2.0006 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -2.2549 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 0.0683 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 -1.5435 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -0.4214 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 70289707 > 0.8 > 4 38 7 34 26 32 14 20 24 36 3 22 19 23 25 37 9 31 15 6 28 27 5 13 30 16 8 1 11 18 17 2 35 29 12 21 33 10 > 32 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.05 21 0.28 22 0.28 23 -0.3 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 0.31 40 0.15 41 0.15 5 -0.71 6 0.4 8 0.29 9 -0.3 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 5 4 5 7 8 9 rings 6 10 15 16 17 18 19 rings 6 7 8 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0430892B00000004 > 96.4726 > 35.661 > 10670039 82 16950275204648946045 11796584 16 18341890783751684534 12523318 42 10735870708293137517 12616971 3 15698002976602955961 12760667 363 17275387599243520289 12892183 10 10447939359984687080 12954195 1 18341892944832722505 13103583 49 13973966506155527682 13673619 4 18340491170607024803 13685833 64 17703514358772346554 13690498 29 18262232331078571983 13955234 65 16916213529070285384 14341114 328 11887665191584196810 15183329 4 18259980444510764360 15188451 53 13398618464458063813 17780758 139 13039185905503021575 17857418 61 15769774645566423261 17870717 6 18411981347746182117 1813 80 15841557392100211000 193927 3 17489595549688685400 20645477 70 18202002178686996088 20871999 31 17822008731239991961 21033650 10 17894346662099411697 21065199 12 10303825279904911528 21150785 3 15791731936408812451 21637258 2 16200425849712218936 22061861 79 18272932738841168061 22393880 68 18334289885828375642 23198884 109 17167863075412814587 23559900 14 18411974788798897552 2838139 119 16008749100212645388 3004659 81 18409447007624581408 3009799 131 18260830393765864760 312425 54 14405182863304481958 314194 84 16917350342409618914 3472631 163 13768212730813530994 34797466 226 18261960772321413645 351380 3 16128655237031132028 3737641 26 15266238938294428556 4098825 35 17458617861663924546 4259306 186 17846785091826698086 46194498 28 18263929997894654484 465052 167 17631741593985622311 543368 44 16153427251374653077 56616090 284 18410858771664167425 633830 44 15575266576622071393 6608658 132 16878215377776988749 7970288 3 17417815066635195606 > 466.34 17.53 1.92 1.65 8.07 0.14 0.29 5.27 9.16 -2.32 0.27 0.27 -0.19 2.12 > 1006.359 > 258.8 > 2 5 10 $$$$