70593 -OEChem-04242417103D 48 51 0 0 0 0 0 0 0999 V2000 -0.5915 -0.3843 -0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -0.7101 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 -0.0926 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -1.3514 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 0.3907 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 -1.1438 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 0.5452 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -0.1608 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -1.1952 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 1.2860 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -1.1117 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4857 1.8905 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 0.0422 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 1.0878 -1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 -0.5617 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -2.3521 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 2.0526 1.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -2.1719 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 3.2420 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -3.3885 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 3.3946 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -3.2968 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 3.9897 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.7109 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 -1.6497 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -2.1908 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -0.3136 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 1.3448 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -2.0947 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 -0.4121 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 1.3626 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 0.8318 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -0.3661 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 0.5471 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1925 -0.3865 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 0.6317 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 1.7588 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7584 -0.2878 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 0.2016 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5705 -1.5107 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -2.4564 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 1.6105 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 -2.1204 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 3.7203 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -4.2618 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 3.9742 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 -4.0955 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 5.0343 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 70593 > 0.6 > 4 34 33 32 18 28 22 24 31 25 19 27 14 35 8 9 21 29 7 13 16 5 15 36 23 20 10 30 17 11 26 2 1 12 6 3 > 29 1 -0.56 10 -0.14 11 -0.14 12 -0.14 13 0.14 14 0.14 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.28 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 6 0.27 7 0.27 8 0.57 9 -0.14 > 3.8 > 6 1 1 acceptor 1 2 cation 6 10 12 17 19 21 23 rings 6 2 3 4 5 6 7 rings 6 9 11 16 18 20 22 rings 7 8 9 10 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000113C100000004 > 62.7784 > 30.462 > 10165383 225 17613753673759745937 10764073 3 17249433567046082224 11265709 11 18268995289160694118 11578080 2 18122325905730919880 12293681 160 18194427635126354284 12553582 1 18267597800933446259 12707595 3 18340482283882319799 12730499 353 18193285311048261331 12788726 201 17762332518330241290 13004483 165 18124300611186265690 13009979 54 18050292462061611922 13134695 92 18341880858103154973 13140716 1 18051683636069678840 133893 2 17911197854230483180 13533116 47 18410294748918552499 13681431 1 18341889675845132216 13878862 14 18337934746344349789 13911987 19 18117587165518007710 13955234 65 18338799030532760731 14866123 147 16825019639193749227 14955137 171 18343867723207872110 15230672 131 17831019397431334876 17868525 174 18339075974546366409 17980427 26 18126553755245548500 1813 80 17917157086952019414 19078846 21 18129671798692000897 20369508 70 18411978061864384463 20567600 347 17693358345664930622 20600515 1 17774719766610643930 21033648 29 15768927936331095699 21120745 212 18053676767805415604 22033318 11 17697637353843434065 22112679 90 17983880898886766184 2255824 54 18342455997237228039 23419403 2 17834072452766886348 23559900 14 17967813873320505247 238 59 18124893488176101251 283562 15 18048035164938091290 376196 1 16769003331125645505 46194498 28 17385733495159177415 495365 180 18265326382252010443 5845 1 9767741957654005024 5895379 119 16557371274768704873 6442390 28 17760934343403597651 6443956 14 18409445869431828624 6786 2 17833829748217298572 7164475 11 17979078176462863582 7364860 26 18411415150217255710 7471813 234 18272087162738468254 7808743 9 17109036162633306893 81228 2 17764867996517831994 9925002 15 17906753409599584840 > 462.48 8.08 4.54 1.48 16.04 2.29 0.03 -5.3 1.58 -6.02 -2.02 -0.56 0.63 0.1 > 995.93 > 252.7 > 2 5 10 $$$$