1834314 -OEChem-05191313083D 59 62 0 0 0 0 0 0 0999 V2000 5.7536 3.7897 0.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 0.4405 -2.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 1.6586 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 2.4597 -0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 0.8123 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -0.6173 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 3.1526 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 1.9761 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 1.3563 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 4.2916 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 3.1424 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 1.8881 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 0.1713 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 -0.9253 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -2.5575 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -2.5700 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -2.1690 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -2.9596 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -2.9236 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -2.2045 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -3.3254 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -3.3071 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 -2.9722 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 -2.2226 2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -2.6057 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 0.6627 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 0.7986 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 2.0147 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -0.2898 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7178 2.1424 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 -0.1619 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5721 1.0543 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 2.4535 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 3.5836 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 1.2224 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 1.5123 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 0.6946 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 0.7298 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 5.0621 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 4.7705 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4801 2.7747 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 3.8738 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.5419 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 2.4577 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 0.5198 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -2.9865 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 -2.9167 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 -1.3825 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -1.9028 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -3.6281 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -3.5920 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -3.2678 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -1.9380 3.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -2.6194 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 2.8726 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 -1.2441 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 3.0889 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7338 -1.0065 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 1.1542 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 6 48 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 1834314 > 1 > 1 23 15 65 13 28 91 123 40 108 58 87 100 39 54 63 107 67 7 82 50 12 69 78 52 8 49 45 86 55 30 20 57 10 56 106 53 117 35 18 11 60 97 24 104 46 83 17 68 27 89 95 93 85 41 112 118 76 111 113 79 99 34 98 5 33 47 77 64 66 120 16 4 92 102 42 121 122 116 19 105 70 25 48 14 38 29 9 36 119 114 110 115 26 22 101 73 6 32 94 3 43 44 2 74 51 84 75 80 71 88 81 61 62 96 59 109 21 103 90 31 72 37 > 45 1 -0.56 10 0.28 11 0.28 12 0.3 13 0.62 14 0.12 15 0.03 17 -0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.81 45 0.37 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.54 7 0.27 8 0.27 9 0.27 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 1 4 7 8 10 11 rings 6 15 16 18 19 21 22 rings 6 16 18 20 23 24 25 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 001BFD4A00000001 > 91.2491 > 50.774 > 10190206 1 17912632798904729349 10673678 19 18272091608283158786 107951 10 18042693991053333494 10816530 90 18339930298647634895 12741549 16 17841707405586229538 13540713 5 18268973419272138959 14955137 171 18196650687890879974 15420108 30 18269829968588680839 15475509 35 17096370536421602491 15664445 248 18124320406648568718 15927050 60 18270400623718913767 18785283 64 18410008797641550485 19315092 285 15939494002680275674 20554085 129 17988916821193135152 21033648 29 17914329328088364648 21049683 118 18054769935724863464 21133665 82 18266464390394957900 23559900 14 18200035019615867695 249999 5 18410857646287776917 27425 322 17825397529536483756 3411729 13 18408044017638853963 5104073 3 18335998472107993569 5265222 85 17905060496937915548 5385378 56 18408324401668062913 9841814 1 18189333459672628667 9896288 288 17976821213845313754 > 625.99 15 5.84 1.82 29.73 2.01 -0.54 14.88 -2.66 -12.54 -0.08 -2.16 -1.87 -1.38 > 1352.62 > 340.4 > 2 5 10 $$$$