10039776 -OEChem-03302402363D 49 52 0 1 0 0 0 0 0999 V2000 -4.9537 -0.5447 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.9732 -0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 0.7860 -0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4927 -0.4318 0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1745 0.5378 0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4345 -0.6772 -0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8978 -0.6740 0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8238 0.1327 -0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8738 -1.6754 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -1.9397 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 1.9693 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.6233 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 1.6167 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 0.8245 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 -0.7749 1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 -1.3836 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 -1.2357 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 0.0456 -1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 1.3645 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -1.0170 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 0.4804 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.9363 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 0.3477 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -0.4542 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -1.5373 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -2.5648 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -2.2834 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -2.7538 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 2.9088 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 2.0898 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 2.3106 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 2.1907 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 1.7699 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 2.2875 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 0.0441 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 -1.6503 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 -1.0177 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -1.0970 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -2.4714 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.7884 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -2.3187 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -1.0525 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 0.5463 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -0.9969 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 0.5034 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 2.4360 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -1.3774 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -1.4948 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -1.4797 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 49 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 10039776 > 0.6 > 1 > 11 1 -0.68 12 0.14 14 -0.28 19 -0.14 2 -0.57 20 0.06 21 0.49 46 0.15 49 0.4 7 0.14 8 0.28 > 1.6 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 8 11 13 rings 5 5 6 7 12 14 rings 6 3 4 5 6 9 10 rings 6 7 14 16 19 20 21 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 009931E000000001 > 81.0202 > 35.719 > 10498660 4 18410285943190954511 11471102 20 18412826885104505270 12011746 2 18409727365825561509 12236239 1 18186518796184318626 12403259 415 18130780166410719529 12553582 1 18200864154230057217 12788726 201 18058450889710798993 128620 24 18410014338186259524 13140716 1 17979631560980596768 13221675 6 18410576201597325034 13224815 77 18260266339061349353 13583140 156 17313104180570036337 14790565 3 18269283378297935233 15196674 1 18340771450844400380 15309172 13 18273222992879010491 15375358 24 18413389843510873446 15536298 74 18343584027795872520 15788980 27 18059858337945652262 16752209 62 18271233933310073961 16945 1 18343016743777292619 17349148 13 18060129934086300662 1813 80 12967136016931744272 18186145 218 18041278781426453405 19862831 5 18413107251452217204 200 152 17917992780292584185 20510252 161 18201442437153552041 20645477 70 18411702045902117254 21033648 29 18334283288832988053 21267235 1 18341059570214775662 21637258 2 15051436259459530501 221357 26 18272649043619917125 231179 274 17749383763395358876 23402539 116 18201998815648754652 23402655 69 18201155464354906132 23493267 7 18186522107081871443 23559900 14 18129094692753589192 296302 2 16950279602663626314 3004659 81 18337114467582952278 3286 77 16200141071905924074 335352 9 18196937656214710452 34797466 226 17346043372065402500 34934 24 18411416228823752674 350125 39 18342181046885909625 3545911 37 18409732889063631758 4028521 119 18260260837414075629 4214541 1 18413110537054959764 4340502 62 16805327677828531459 474 4 17749397017923235100 4990 188 18060143115689014004 5104073 3 18411702049800959176 633830 44 18338798901425493183 69090 78 18272932734599149590 9709674 26 18272377446883371238 > 420.43 9.54 1.9 1.17 3.54 0.11 0.08 1.53 -2.22 -0.01 0.1 -0.68 -0.31 -0.1 > 910.081 > 233.4 > 2 5 10 $$$$