49791464 -OEChem-03282421503D 43 45 0 0 0 0 0 0 0999 V2000 -0.2401 -4.0581 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 3.5280 -0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -1.2641 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 1.1308 0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -0.0762 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -1.1994 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.2359 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -1.2535 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -0.4041 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -2.4363 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -2.3783 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 1.8176 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 0.6226 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 0.9590 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -0.1198 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 1.9856 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 2.3733 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 -1.6739 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -3.6778 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 3.5265 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 2.9147 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -4.6771 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 4.5961 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -2.1933 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 0.4955 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 1.1165 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 2.9078 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 2.4825 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 2.4111 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7351 1.1101 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -1.6014 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 -1.9118 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -2.5015 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 -3.8710 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 3.4280 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 4.4728 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -5.7437 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 2.7764 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 2.9340 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 3.8944 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 4.5007 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 5.5600 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 4.5491 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 30 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 37 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 49791464 > 0.8 > 1 67 81 51 118 75 74 126 45 129 72 15 39 59 131 62 103 136 16 64 101 121 122 5 71 78 145 28 135 115 43 97 85 89 63 29 143 26 151 94 61 69 140 18 32 148 96 111 87 34 55 38 124 79 57 36 54 56 132 21 144 3 150 41 33 98 48 42 147 30 139 133 37 142 130 125 70 153 13 73 24 58 116 106 105 17 149 7 80 22 46 95 27 35 76 86 117 134 53 47 112 128 90 113 104 40 137 14 44 120 114 152 110 83 93 60 2 65 119 31 49 9 141 100 84 107 77 4 12 146 66 138 8 68 23 99 109 50 123 92 91 10 52 108 25 127 11 82 102 6 88 19 20 > 30 1 -0.08 10 0.04 11 0.26 12 -0.14 13 -0.15 14 -0.15 15 0.72 16 -0.15 17 0.37 18 0.14 19 -0.15 2 -0.56 20 0.28 21 0.14 22 -0.11 23 0.28 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.6 30 0.4 34 0.15 37 0.15 4 -0.87 5 -0.62 6 -0.57 7 0.1 8 0.41 9 -0.14 > 6 > 7 1 2 acceptor 1 3 donor 1 4 donor 4 4 5 6 15 cation 5 1 10 11 19 22 rings 6 5 6 8 10 11 15 rings 6 7 9 12 13 14 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02F7C1E800000001 > 69.0524 > 35.598 > 10165383 225 17900836950193670844 10411042 1 17689997164441623938 10670039 82 17976836594814641764 10693767 8 17266650656384897775 10937287 8 18338233743896129537 1100329 8 18050286960245838370 11045515 52 17978227493548674923 11059845 2 18193807446212923480 12107183 9 18190443984313639114 12173636 292 18410293618392588167 12403259 226 17912365626306237808 12730499 353 18049450240840235953 12769317 202 17832978352508201237 12788726 201 18117547638200941467 138480 1 17041761989720544081 13944108 23 17326056152963769332 13965767 371 17823691971757292932 14508225 48 17765422537289797967 14790565 3 18340779148090881657 15322687 12 18123187900844401328 15961568 22 17402047194236789776 16087824 20 18266458888510209279 17134986 127 18194119616407683257 19611394 137 16385358556429172952 20510252 161 18270123542372278091 21033650 10 18118708719055525148 21641784 216 17833006209771506924 21796203 349 16819428094280074786 22440779 20 16959915792018037122 23557571 272 18121781900709000942 23558518 356 18261396688897338450 23559900 14 17838333334859683426 23845131 108 18190745220382241017 3380486 145 18121510317221626483 5104073 3 18127416863800538826 7399639 24 17697590349294253000 7808743 9 18409166653672018280 9709674 26 18199478829983441102 9981440 41 18336820884592190321 > 451.39 9.33 6.94 0.81 8.69 1.99 -0.09 8.74 -1.26 -11.49 -0.9 0.28 0.17 1.87 > 951.189 > 255.5 > 2 5 10 $$$$