55967105 -OEChem-03282419153D 67 70 0 0 0 0 0 0 0999 V2000 -3.7106 -1.7066 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -3.2653 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 5.1410 -0.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -1.6245 -0.8915 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 -2.2915 -0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 0.3984 0.7653 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 0.7909 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -0.9065 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 -0.0795 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 -2.0682 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -3.1311 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 0.4033 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 -1.5844 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -1.4465 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -1.3244 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -2.1149 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6461 -0.7561 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -2.5501 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -3.3533 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 -2.4344 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -1.4761 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -0.1039 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1763 -1.9612 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -1.0719 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 0.2822 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 1.5975 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 2.1347 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 2.2514 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 3.3255 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 3.4422 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 3.9792 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 5.3123 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 6.1918 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 -0.2006 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 0.7833 -1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7635 -0.6696 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 -2.7952 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -2.6111 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -4.1056 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 0.9341 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 1.1228 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 -0.9807 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -2.4451 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -0.4953 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 -1.0029 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 -2.3529 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.2997 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2677 -0.3689 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2882 -1.3996 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 -2.2866 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -3.3223 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -4.1794 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 -3.6547 -2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6754 -1.5407 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 -3.0287 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -0.1413 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1955 -1.4273 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 1.0172 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.6375 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 1.8459 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 3.7235 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 3.9454 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 4.3569 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 5.7868 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 7.1636 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 5.7365 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2736 6.3532 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 5 54 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 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 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 55967105 > 1.2 > 1 24 28 31 45 7 42 33 46 13 35 48 3 12 29 19 10 30 17 25 36 44 22 15 9 39 8 6 18 14 37 20 32 51 11 16 27 26 23 38 34 21 41 40 50 5 47 2 49 4 43 > 34 1 -0.57 11 0.3 14 0.57 15 0.3 16 0.3 2 -0.57 20 0.54 21 0.09 22 0.41 23 -0.15 24 -0.15 25 0.16 26 0.1 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 5 -0.73 54 0.37 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.06 > 11.4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 26 27 28 29 30 31 rings 6 4 11 15 16 18 19 rings 6 7 21 22 23 24 25 rings 6 8 9 10 12 13 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0355FD8100000001 > 93.4873 > 55.824 > 10074138 170 16316084289450880530 10439779 11 17766262551219789264 10675989 125 18264772228729832028 11059048 146 17329432156176924541 12156800 1 17980790163121788140 12788726 201 18337100190911050890 13590594 115 18411416193883746129 14020679 6 18041844033551788427 14028597 1 17749656404146919866 14394314 77 18341053024806442624 14681490 219 18411694370610553062 14849402 71 18265903638636058011 14955137 171 18410301332101402743 150020 26 18188205524484265261 15081414 286 18339641252287100758 151778 21 18120377824455139949 15210252 30 18261106439824642676 15276724 80 18272086085830649558 15444296 9 17774732965904949574 15483637 11 18121499046646984904 15968369 153 18127385896484700244 16993438 75 18120936105911492689 21133410 90 17417801817457971889 21792964 463 17678482804192903068 21987440 362 15909989763341589059 24771293 8 18056746849341966888 340366 18 18201159978381624910 46939830 39 18041289845373550037 6086070 43 18118938460645214687 > 641.59 13.05 7.34 1.47 5.42 14.69 0.26 -7.81 -2.72 1.7 1.2 1.45 -0.74 0.03 > 1353.704 > 355.1 > 2 5 10 $$$$