60187330 -OEChem-05042415193D 78 82 0 1 0 0 0 0 0999 V2000 -0.2023 -1.3865 -0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 1.9241 0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 0.5686 4.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -1.3873 0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9316 -2.9237 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -0.0768 1.5082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 2.2670 1.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -3.4974 0.3294 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -2.1371 0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4677 -2.5416 -0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7453 -1.0685 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 -0.4776 2.0702 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4723 -3.1505 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -3.3728 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 1.5545 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 1.1678 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 1.3848 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 2.0507 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -1.2330 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 0.6718 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 2.5807 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.5568 -2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.5115 3.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -0.5955 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 2.6850 2.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 2.2634 -1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 1.2385 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 3.2978 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.1814 -3.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 -4.8507 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 -2.6340 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 2.9785 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 3.4853 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.5978 -3.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -0.6122 -4.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -0.4878 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 -0.1053 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.0268 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 0.7918 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 0.9239 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 1.3063 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -1.7081 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -3.2769 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7954 -0.5337 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -1.5248 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 -1.4523 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6552 -2.4371 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -4.0473 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -4.1647 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6744 -3.1437 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -3.7768 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -0.6151 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -2.2024 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 0.1631 3.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 1.5259 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 0.3693 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -1.1877 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 -1.0967 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 2.0573 3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 2.5792 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 3.7365 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 1.8775 -2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 2.1886 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 3.6988 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -2.1258 -3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -5.5750 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -5.0143 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -4.9909 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 3.1386 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 4.0371 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 1.0451 -3.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 -1.1129 -4.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 1.1849 4.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7576 -0.4819 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 -0.2674 2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 1.0941 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6629 1.3255 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 2.0066 0.6255 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 > 60187330 > 1 > 1 2 9 58 55 74 47 4 72 28 54 66 61 21 34 52 10 36 39 32 23 63 30 68 41 56 31 12 19 46 24 73 53 16 25 59 3 67 42 50 33 48 49 43 15 69 70 57 64 37 71 38 45 35 62 5 18 6 27 40 13 14 44 60 11 8 65 17 29 22 26 7 51 20 > 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 > 039662C200000001 > 127.1864 > 50.837 > 10032420 55 17556331399768248237 11135609 12 17605001308195418769 11285246 1 11101183278311368152 11421498 54 16590012648018141061 11513181 2 18126263269406773775 11578080 2 16773806916995879207 12156800 1 18337684044343772950 12422481 6 18189318126475579232 12633257 1 18413101788581189705 133893 2 16009045972763150302 14004853 49 18118423773096763097 20764821 26 18261669355091330079 23419403 2 17202787911798074550 24941158 1 16629395822948059004 3052486 1 18263376930539356647 392239 28 17982151332567744483 513532 50 17775010050765582855 550186 7 16900470931668374808 70251023 43 17402926773310813215 > 799.47 9.26 4.7 3.79 6.77 3.39 -1.27 -0.91 4.17 3.07 0.1 -6.13 -1.05 0.11 > 1730.714 > 437.7 > 2 5 10 $$$$