60192568 -OEChem-03282409093D 78 82 0 1 0 0 0 0 0999 V2000 0.0583 -1.0452 -0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.9269 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 -4.9529 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3801 0.0089 -1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8226 -1.6001 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -1.9926 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 0.8900 -0.8114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -1.2727 -1.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 -2.6436 -1.5970 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0807 -1.6144 -1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4643 -2.0096 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -3.2955 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4642 -2.2596 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -3.2494 -3.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 0.4547 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -0.8469 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 1.5197 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 2.6084 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 0.2364 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 1.4570 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 2.1817 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 0.8460 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -3.5540 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -3.3696 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 0.1483 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 3.9174 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 2.0218 2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 2.9980 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 0.7920 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -0.4760 -2.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -1.0130 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 4.7453 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 4.2903 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 1.9668 3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.3492 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4957 0.3124 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4016 1.2807 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7025 -0.3534 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 1.5834 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8152 -0.0508 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7210 0.9175 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -3.4644 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.8238 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -2.5692 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -1.0082 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 -4.0732 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -2.7932 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -2.9760 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -3.8984 -3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -3.8742 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -2.4676 -3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 0.1593 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.9002 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -3.0721 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -3.2138 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7964 -2.7093 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 -3.1141 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -4.3887 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 0.8212 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -0.6752 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 -0.2206 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 4.2869 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 2.5007 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 2.6512 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.3163 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -0.9977 -3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2958 -0.3139 -3.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 0.4928 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 5.7542 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 4.9493 -3.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 2.4018 4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 1.3018 4.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -5.0805 2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 1.8019 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7818 -1.1083 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4408 2.3371 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7548 -0.5691 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5873 1.1530 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 73 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 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 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 26 62 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 60192568 > 1 > 1 39 15 52 4 21 22 2 48 54 42 43 46 31 18 19 44 35 34 53 32 5 24 56 17 11 59 7 50 16 38 8 51 30 41 49 14 9 6 58 36 33 3 28 29 20 12 57 25 37 13 47 10 55 27 45 23 26 40 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396773800000001 > 133.1657 > 50.837 > 10675989 125 18200312250716932368 10721379 63 18409456881675624324 10816530 23 17824547593672193779 11093857 51 16988574489053235735 11445158 3 18337379440862964767 11578080 2 17459774659528473970 11966995 178 16917353671763556689 1200032 147 17823984643888370044 12156800 1 15669216357696862882 12608794 3 17826486033268366556 12655364 74 15225440850207984789 13636023 51 18261114088935037079 14040222 75 16557628517693100449 14537116 161 16988573416176827341 14747281 78 17386587841574786236 15264996 154 18131359566331958719 19309040 13 16955089051445445444 22033318 11 18053959359600646993 25223398 141 18128529376210443361 3552219 110 18199738151887948786 4058900 60 18117569628443935724 484985 159 12384836806187857348 513532 50 15626221321059992421 57527306 92 18202562878737073766 57527452 28 18342168952489593242 > 799.47 13.36 5.48 3.42 35.71 0.37 1.81 -3.08 -2.23 -9.2 -1.05 -1.59 -0.85 -4.4 > 1729.222 > 437.1 > 2 5 10 $$$$