69787798 -OEChem-04182420003D 69 72 0 0 0 0 0 0 0999 V2000 3.7727 -1.9339 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8433 0.2682 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4616 -0.9742 -0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 -0.3291 0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -1.5701 -0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 0.7371 -0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 2.4603 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 0.3432 0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -0.0404 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -1.2392 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -0.6966 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 0.4605 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -1.7608 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -0.5924 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -0.5845 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 0.1672 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -1.1728 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7076 0.6126 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9824 -2.2631 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7458 -0.4827 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2778 -1.8086 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -0.7540 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 1.0790 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 3.2467 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 3.0937 1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 0.3399 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 1.5312 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3846 -0.8753 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 1.5071 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7072 2.8473 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7762 -0.8994 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 0.2919 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4763 -1.0088 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.8179 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -2.0954 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 0.0788 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -1.1492 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 0.8168 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 1.3311 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -2.1324 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 -2.6199 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.3754 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -0.1341 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -1.9707 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 0.6556 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7556 0.9110 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9898 1.4790 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2001 -2.6011 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 -3.1190 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9130 -0.6030 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7041 -0.1880 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0497 -2.5748 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1196 -1.6935 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 1.2512 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 3.6162 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 2.6588 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5255 4.1092 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 2.8114 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5777 2.8036 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 4.1857 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -1.8398 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 2.4293 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 2.8751 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 3.0314 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 3.6788 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2437 -1.8768 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5545 -0.8401 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 -1.6488 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3071 -1.4905 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 54 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 69787798 > 1.2 > 1 66 110 151 144 174 138 178 47 29 39 83 98 95 48 187 56 87 65 121 181 23 67 148 46 35 18 135 84 109 177 42 62 147 137 36 116 188 106 60 123 142 59 33 180 79 146 69 70 112 11 61 155 57 131 163 176 75 21 89 50 72 196 74 154 64 193 111 104 141 197 40 157 162 107 156 24 170 186 139 191 100 81 158 179 185 58 20 71 28 94 114 68 190 32 143 122 82 198 53 189 160 150 125 31 145 102 30 175 96 49 132 78 171 161 159 115 103 63 118 168 129 41 38 173 6 149 195 22 133 134 37 183 45 10 105 140 192 4 80 13 108 119 124 34 130 97 182 27 52 93 172 88 12 101 117 169 51 85 19 136 92 128 184 166 77 9 26 73 17 8 126 99 76 54 55 167 120 43 194 164 7 152 16 165 153 127 44 113 3 90 15 2 25 14 5 91 86 > 33 1 -0.57 10 0.3 15 0.72 16 -0.14 17 0.17 18 0.14 19 0.14 2 -0.36 22 0.69 23 0.41 24 0.37 25 0.37 26 0.12 27 -0.14 28 -0.15 29 -0.15 3 -0.87 30 0.14 31 -0.15 32 0.08 33 0.28 4 -0.73 44 0.4 45 0.37 5 -0.62 54 0.37 6 -0.62 61 0.15 62 0.15 66 0.15 7 -0.84 8 -0.55 9 0.37 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 8 donor 4 3 5 6 15 cation 6 16 17 18 19 20 21 rings 6 26 27 28 29 31 32 rings 6 5 6 15 16 17 23 rings 6 9 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0428E09600000001 > 112.5939 > 50.825 > 10 15 18343302574531732663 10076449 9 17275105033339855195 100830 39 18412262805533149585 10299344 5 18411417327934804634 10369192 42 18273211997894322943 10580692 12 18411700976154456534 11135926 11 15195568996117617213 11315181 36 18261109665561151689 12082328 90 18341892970143103047 12643181 29 14333123096540097212 12664476 115 17846497037297934385 12728208 25 12757140273610112756 14251764 46 17022620887934513907 14849402 71 18261396710051110421 14856354 85 18201432640866198943 14933364 13 18411417315075938718 15347591 1 18191583052374354859 15399244 5 18130212783708261720 15840311 113 18113902702433554236 16989713 51 17202189906612345135 17686467 74 18260547866532573153 18335252 98 18342461443340584006 18603816 31 12468642777000346625 19611394 137 18262809604657962851 21315763 28 18410011048315131248 21585482 111 18189612752753822868 21792961 116 17775567515866419131 22224240 67 17313100864850366403 232437 2 18409730681250585666 24771293 8 17676490514481505420 3092352 35 18342737429275425926 335507 130 18343864437262361958 3418910 222 18338809978563634349 3663271 9 18260263023573716867 395649 100 17968098672439016235 4073 2 18187087277460317802 4098825 35 18409164386049871120 4325135 7 18334575758983641495 5283156 175 17489872635973801462 5758199 1 17821446854738621138 59682541 35 17240484731805896883 6126387 218 10015867578563382470 6691757 9 15864078667407646529 67123 10 18408041823306444986 9831232 110 18196372512087980270 99344 41 18413671297255717734 > 637.5 34.64 2.67 0.96 39.83 2.18 -0.03 1.65 1.28 -3.73 0.01 -0.75 0.12 -0.13 > 1345.819 > 354.1 > 2 5 10 $$$$