68068 -OEChem-04192414583D 50 54 0 0 0 0 0 0 0999 V2000 0.0014 -3.1145 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 0.2223 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.2218 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -1.0354 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -1.0362 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.8962 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 1.4200 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.4187 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -1.5281 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 -1.5299 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 1.9646 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 1.9647 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 2.0117 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 2.0111 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -1.7774 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 -1.7798 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 -1.7563 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -1.7582 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 3.1008 1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 3.1002 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 3.1478 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 3.1465 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -2.2474 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5595 -2.2506 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.2265 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -2.2292 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 3.6922 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 3.6910 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 -2.4720 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 -2.4754 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 1.5152 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 1.5161 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 1.5991 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 1.5988 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -1.6075 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 -1.6096 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -1.5698 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 -1.5712 2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 3.5248 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 3.5243 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 3.6085 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 3.6067 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -2.4384 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0705 -2.4422 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -2.4013 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 -2.4042 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 4.5769 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 4.5751 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -2.8379 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 -2.8420 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 23 1 0 0 0 0 15 35 1 0 0 0 0 16 24 1 0 0 0 0 16 36 1 0 0 0 0 17 25 2 0 0 0 0 17 37 1 0 0 0 0 18 26 2 0 0 0 0 18 38 1 0 0 0 0 19 27 2 0 0 0 0 19 39 1 0 0 0 0 20 28 2 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 28 1 0 0 0 0 22 42 1 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 30 2 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 68068 > 0.8 > 1 > 50 1 -0.57 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.03 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.03 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.01 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.01 50 0.15 6 0.54 7 0.03 8 0.03 9 0.03 > 4 > 6 1 1 acceptor 5 2 3 4 5 6 rings 6 10 16 18 24 26 30 rings 6 7 11 13 19 21 27 rings 6 8 12 14 20 22 28 rings 6 9 15 17 23 25 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000109E400000001 > 101.6432 > 30.45 > 10006869 2 18272379698068667921 1100329 8 18267587901060170144 11135609 12 18408879642176124929 12107698 1 18410851066377183138 12422481 6 18199771179996251899 12608794 3 18267607765758909075 12988421 55 16696918206795282672 13140716 1 18411419466670340761 13149001 5 18267013955964078036 133893 2 18115039596754943556 13757389 114 17908722630672084836 140371 6 17899424361399329965 14068700 675 18268973367537190231 14955137 171 18051152314487527392 15081414 286 18192999438162072549 15484559 13 17402873546149775701 1813 80 18271814501584028926 20101258 96 18262812777916113987 20600515 1 18055924186805544388 20691752 17 17385444293915894180 20739085 24 18193583235818618875 21703447 108 18337664316973264034 22182313 1 18115570669060083359 23558518 356 18335139786915838585 23559900 14 18337377288730407275 23576562 1 18187937122781505173 3178227 256 17976835190175622009 3380486 145 18049176474754497210 350125 39 18410581686049269233 460360 51 18334014973809879320 5171179 24 18342172276303637200 59554788 170 18339085998472410663 59554788 191 18340483370361157990 59755656 215 18266461095537499452 70251023 43 18411419527132562499 7164475 11 18411133671172736469 > 611.52 9.69 5.61 1.4 0.01 3.78 0 -7.22 0 -0.01 0 0 0.2 0.16 > 1377.708 > 322.7 > 2 5 10 $$$$