67246728 -OEChem-03292408583D 59 62 0 1 0 0 0 0 0999 V2000 2.1984 -0.0195 1.4238 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -0.9977 2.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 1.3835 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -1.8472 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 -0.1906 0.0049 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.4135 -2.0637 -1.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -1.1366 1.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 0.9170 -1.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0456 -1.6878 -1.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9776 0.4347 -2.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -0.5029 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -1.5589 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 2.1526 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.8647 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 -0.5306 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 2.0164 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 3.4228 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 -2.2819 -0.8299 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3807 3.1501 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 4.5567 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 0.4090 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 -1.8749 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 4.4202 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -3.5831 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -1.0903 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 0.0045 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 -2.2796 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -1.3400 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 -0.0325 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 1.0475 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 -0.0691 2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 1.0366 1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 1.2131 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.6092 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.2816 -3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 -0.1063 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.0820 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -0.8818 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -2.3177 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -1.7425 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -2.0932 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 1.0405 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 3.5429 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -2.4053 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 3.0444 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 5.5456 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 1.4625 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -2.6249 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 5.3029 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 -3.5785 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -3.7852 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -4.4274 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 0.7362 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -3.3263 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2097 -1.6551 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -0.0316 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7054 1.8967 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 -0.1262 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2763 1.8681 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 25 1 0 0 0 0 7 31 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 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 > 67246728 > 1.2 > 1 38 210 128 162 175 232 135 81 62 242 100 109 90 184 49 16 103 209 84 150 92 19 96 241 98 124 143 87 133 223 37 192 201 130 216 200 140 105 72 68 108 123 220 35 211 59 239 65 157 69 63 115 60 158 33 136 198 196 190 137 214 23 132 197 207 167 218 194 191 173 188 88 102 146 168 46 237 55 31 85 32 131 244 41 138 29 53 156 6 154 172 243 234 89 66 159 238 50 145 48 169 43 245 2 13 122 125 229 22 111 120 178 10 39 164 183 77 160 118 199 80 170 240 27 94 18 186 51 119 86 44 230 176 171 153 134 4 114 193 93 15 78 70 17 82 228 233 57 185 52 212 126 179 139 61 30 64 26 187 227 97 189 231 9 219 221 224 76 208 127 142 121 107 79 235 21 148 155 165 215 213 110 117 99 206 7 152 73 151 113 14 204 147 217 36 104 58 236 101 8 67 45 181 149 112 166 106 20 25 40 54 225 129 202 83 203 116 195 141 177 226 182 180 91 3 222 205 5 161 34 163 75 56 74 95 174 24 11 144 28 42 12 71 47 > 44 1 1.45 12 0.36 13 -0.14 14 0.57 15 -0.01 16 -0.15 17 -0.15 18 0.44 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.17 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.16 32 -0.15 4 -0.57 41 0.37 42 0.15 43 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.62 8 0.5 9 0.06 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 13 16 17 19 20 23 rings 6 15 21 22 26 27 28 rings 6 5 8 9 10 11 12 rings 6 7 25 29 30 31 32 rings > 32 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 04021A8800000001 > 74.7432 > 45.693 > 10006869 2 18048584933515002895 10764073 3 17559402353256519358 10940486 97 17985825063152197190 11672396 43 18060135483954856895 12156800 1 18051720783632420476 12166972 35 18200865301334458795 12422481 6 17989211404251368086 12633257 1 17775848995058729339 12788726 201 18261386690366396138 13009979 54 18058456567868073275 14117953 113 18341051801394780877 14790565 3 17688590885107618668 14856354 85 18411422816945616894 14955137 171 18335147521888239899 15238133 3 18260841371269406151 15276724 80 18412822470147397292 15328829 1 17823723926730285140 15775530 1 17626673700059118134 17492 89 18050846916823228115 17980427 23 17846785134918938717 19315092 285 16816815603345103363 20600515 1 18272100395838961181 20739085 24 18341608278346547076 21033648 29 17632283623032493603 2132832 1 17842540010924417247 21796203 349 17976581361391647713 22950370 63 18408318908858526614 3052486 1 18265629679409302924 345986 75 17969482867051100866 35225 105 17538249897037814881 3552219 110 17822307760201871700 3737641 26 17750227024374497722 46939830 39 18131357405673193816 513202 73 18193562155834527202 5895379 119 17987536938432094753 59444896 2 17981084991426758024 5951187 136 13680711143412568065 6009941 240 17168424861894101415 6328613 192 18272653480484352576 > 629.84 11.55 4.58 1.85 4.66 4.93 -0.07 -7.07 3.72 -2.03 -0.71 -0.38 -0.26 -1.11 > 1341.412 > 349.2 > 2 5 10 $$$$