60185695 -OEChem-04182421063D 87 92 0 1 0 0 0 0 0999 V2000 0.8734 1.4248 -0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -2.8920 -0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -4.0372 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9448 -0.7149 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 0.4779 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.8735 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 0.2007 -1.7987 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5180 -0.4689 2.0689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.0056 0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1835 0.5116 -0.5919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2475 -0.6829 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 1.1509 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -3.0327 0.8680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4598 1.1364 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.9319 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -0.8018 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 0.0935 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 1.9336 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 0.0572 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 1.0062 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 0.9007 -2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 0.6294 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -3.3172 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 0.8976 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -4.2421 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -0.7090 -2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 1.4534 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -1.2074 3.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 -0.8522 -2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 2.1167 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 0.8017 -3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 1.3086 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 0.6176 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 -0.9355 -3.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 2.8068 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -0.1101 -4.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 2.4073 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 2.8228 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 1.1728 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 3.3662 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 2.5438 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 -1.5884 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3553 -1.8573 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1909 -0.5887 1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -0.7299 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.3348 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 0.0549 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -1.0158 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 1.5185 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 2.0613 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -2.8252 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 1.9266 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 0.7503 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 1.5905 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.6655 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 2.5183 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2885 -2.3984 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -3.9159 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 0.2100 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 1.6855 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -4.6167 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 -5.0714 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -4.0066 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -1.5378 -2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -0.1972 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -1.1516 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -0.6579 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -2.2128 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -1.2962 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.5057 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3426 2.4410 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 1.4405 -4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 1.0062 4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -1.6436 -4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 3.6639 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.1719 -5.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 2.9573 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -4.1810 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 3.4792 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 4.4312 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0641 2.9830 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -1.1958 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -2.5323 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -2.3286 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8587 -2.5670 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5748 -0.2975 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0719 -0.7732 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 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 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 60185695 > 1 > 1 3 95 20 86 44 26 94 46 45 78 84 80 19 5 29 61 66 56 75 58 77 72 92 69 65 57 68 43 38 96 8 37 79 83 59 70 60 93 52 53 67 55 34 15 82 71 48 21 2 41 90 54 16 91 11 73 49 27 22 10 39 64 87 9 50 42 23 85 88 32 30 17 12 89 18 28 76 4 63 35 7 13 33 74 62 31 6 51 36 81 47 24 25 14 40 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C5F00000001 > 150.024 > 66.077 > 10721379 63 16128386948031723572 10985338 15 18272098222369530399 11578080 2 17202773742332102862 12422481 6 17604695673626364748 12655364 74 16760267793406909440 13782708 43 12973875992639325120 14395042 24 18045506572443153363 15968369 153 18194133030308623307 21814621 53 17987813903666731785 22149856 69 18187942634078795617 27425 322 18201993326532824989 513532 50 18341344305635861430 > 861.21 15.32 3.83 3.81 16.47 3.05 -1.22 -4.06 10.97 1.04 -0.95 -5.88 -1.44 -1.53 > 1870.397 > 468.5 > 2 5 10 $$$$