17653276 -OEChem-04252404283D 45 48 0 0 0 0 0 0 0999 V2000 0.1221 -2.3168 -2.0868 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.8711 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 1.5874 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.8529 0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 1.4525 0.8492 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 1.9959 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 1.3664 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.2823 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 2.6319 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 3.1356 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 0.3834 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 0.3333 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -0.8833 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 1.5031 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 0.3954 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -2.0977 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 0.4855 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 2.7105 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -2.7966 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -2.6078 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 1.6942 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 2.8062 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 -4.0055 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -3.8166 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -4.5153 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 2.1830 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 1.2005 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 0.5445 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 1.0883 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 4.1109 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 3.5411 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 2.4290 -2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 3.4146 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 2.4281 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 4.0961 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 0.4693 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -0.4963 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -0.3707 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 3.5880 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -2.0833 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6513 1.7683 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 3.7482 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -4.5496 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -4.2152 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -5.4569 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 17653276 > 0.8 > 1 12 10 7 17 11 4 6 9 16 14 3 19 5 15 8 2 13 18 > 30 1 -0.19 11 0.33 12 0.45 13 0.54 14 0.18 15 0.09 16 0.12 17 -0.15 18 -0.15 19 0.19 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 6 0.27 7 0.27 > 4.2 > 6 1 2 acceptor 1 3 cation 6 14 15 17 18 21 22 rings 6 16 19 20 23 24 25 rings 6 3 6 7 8 9 10 rings 6 4 5 12 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 010D5E1C00000001 > 78.1963 > 30.477 > 10006869 2 18334569188048254171 10670039 82 17542517475929788452 10688039 33 17832708254804405386 10871710 139 17469347162505783036 1100329 8 18265614286937746898 11045515 52 17544749492152475070 11101153 10 17396987229131364252 12156800 1 9559503560889471269 12160290 23 18124573513302486033 12730499 353 18118127970525858337 12741549 16 17105347258071257663 12788726 201 18119510279399562395 13083527 12 16967715383216655322 13140716 1 18265613191193241009 13149001 5 18126871342555034718 13540713 4 18058456577138866256 13681431 1 17402039007653823825 13690498 29 17980787122881151652 138480 1 17402053296904529081 13911987 19 17688340909346795182 14713325 29 18193277614277060000 15131766 46 13934940200291272999 17138139 8 17698401655784209717 17357779 13 17621871415331066670 1813 80 17331418964971507854 21120745 212 17686925098910140965 21304303 282 17688537953507890029 21452121 199 16968004546342581059 21641784 216 17541392666437704220 22182313 1 17915758650829046708 2255824 54 18052247406493923617 22907989 373 18121217855285848404 23419403 2 16767383557202479143 238 59 18120355576514023565 283562 15 17975689816680427890 3886686 26 18050247537183290272 59025328 239 16321974416690468621 621550 34 18117007576788175097 6442390 28 18335989696756772633 7164475 11 17904485447976965172 7399639 24 18188496761916501017 7471813 234 16678660335063958487 81228 2 17975409436477519529 9981440 41 16840183429396446496 > 486.4 6.73 6.3 1.4 8.3 1.06 0.28 -5.19 0.29 -9.15 0.77 -0.97 0.16 1.14 > 1064.175 > 262.9 > 2 5 10 $$$$