71625029 -OEChem-04242414593D 73 80 0 1 0 0 0 0 0999 V2000 2.2944 2.4825 0.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 3.1557 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 2.4078 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 3.6413 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.7033 0.2223 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6951 -0.4278 -0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6502 0.1442 0.6606 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2143 1.5199 1.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1221 1.9016 0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3791 -1.7484 -0.9098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7082 -0.5842 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 0.7828 0.8284 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4553 0.5904 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 1.9708 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -0.8532 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 0.5117 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 -1.4738 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 -2.2612 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 -0.2472 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 1.8147 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 1.1164 0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7261 -4.0707 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -5.0648 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 0.2820 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 2.3638 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 0.0772 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -5.4477 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -6.4370 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 1.5710 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 4.2367 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 0.1021 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 0.9277 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0483 -0.7008 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1318 0.9504 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 -0.6782 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 0.1474 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 1.5131 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -2.1779 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -1.3372 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -0.9506 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 0.6975 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 0.2182 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 0.6988 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 2.6660 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 2.3276 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -0.4874 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 -0.9280 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -1.3186 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.3471 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -2.2865 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -2.9324 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 1.1634 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 -4.2634 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -4.2402 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -5.0209 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -0.2668 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 0.2619 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -0.9438 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -5.0202 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -5.6165 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -7.2720 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -6.6727 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 1.9695 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 5.1287 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 4.4330 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 4.1873 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 3.0662 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 3.8393 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 1.5586 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -1.3462 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9428 1.5934 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -1.3028 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2291 0.1651 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 21 1 0 0 0 0 3 67 1 0 0 0 0 4 25 1 0 0 0 0 4 68 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 21 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 71625029 > 1 > 1 6 3 5 11 7 4 8 9 2 10 > 44 1 -0.36 10 0.27 16 -0.14 17 0.14 18 0.27 19 -0.14 2 -0.56 20 0.08 21 0.28 22 0.37 23 -0.19 24 -0.15 25 0.08 26 0.14 27 -0.2 28 -0.2 29 -0.15 3 -0.68 30 0.28 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.53 5 -0.81 55 0.1 56 0.15 59 0.1 60 0.1 61 0.1 62 0.1 63 0.15 67 0.4 68 0.45 69 0.15 7 0.14 70 0.15 71 0.15 72 0.15 73 0.15 8 0.28 9 0.28 > 8.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 5 1 7 8 16 20 rings 6 16 19 20 24 25 29 rings 6 31 32 33 34 35 36 rings 6 5 6 7 10 15 18 rings 6 6 7 10 16 17 19 rings 8 6 7 8 9 11 12 13 14 rings > 36 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0444E94500000001 > 163.0757 > 62.789 > 10462385 53 18261403295501981243 10675989 125 18263362504166540291 10693767 8 17988645181353720974 11069576 57 18265330617021835871 11135609 187 18056760055486382072 11135926 11 18408041797578923687 11578080 2 13625249891127136052 11991303 11 17970639695397451398 12107183 9 17695915424103149761 12608794 3 17833230432623346888 13150687 139 18334588945124214286 13911987 19 18262254303397990084 14675020 138 18341035385238049930 14725015 67 18341610392030275600 15131766 46 16229438870153833092 15183329 4 18060414687363079757 15276724 80 18266180527379877413 15324884 4 17900295101762766506 15484559 13 18341610434109497678 15705408 1 17904224550167484782 15840311 113 12901538053432895037 16728300 4 17461412773873747658 16993438 75 17973167511205806211 17134984 74 18339631344156849487 17809404 112 17168156628407125033 18365409 1 18121785203491574303 18681886 176 16200428104860478953 19315092 285 17916012474484721715 19319366 153 18411696586624235527 20028762 73 18343019948372203918 20775438 99 18201727296997210510 20775530 9 17542510435982154219 21133410 52 18195513801970378158 23516275 137 16843077253653484983 23559900 14 18272085063338737513 25223398 141 17970645200960267307 3103668 31 17832148594817824231 3882209 13 17541073404275504035 404807 78 17825112760367557083 4058900 60 18410299133431341231 4073 2 18410578427218540011 44280117 145 16753535986332545086 563151 97 18339654368917626793 57527306 92 16153719751796378452 70251023 43 18047474422407443011 > 712.4 12.28 6.38 1.46 26.78 11.92 -0.23 -6.08 -5.22 -5.88 1.87 -0.14 0.02 -0.99 > 1603.225 > 372.1 > 2 5 10 $$$$