70527237 -OEChem-04232407523D 40 42 0 1 0 0 0 0 0999 V2000 -0.9727 1.0508 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -1.8329 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 -0.0351 -1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.0442 0.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.3106 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2535 -0.9807 0.2384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2183 -0.5217 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -1.3243 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 0.8444 0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6304 -0.3986 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.6060 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -1.2408 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7921 0.9811 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -0.5156 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 1.5083 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -0.7032 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 1.5187 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -0.7349 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 1.2891 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 0.6766 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 0.1675 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -1.2409 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -1.8914 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 0.4322 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6101 -1.0584 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -1.0897 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -2.3955 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -0.1700 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 1.7719 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -2.3175 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 1.6651 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 1.6628 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -1.2161 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 2.3863 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 -1.3590 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 2.5927 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 2.0001 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 1.0952 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -2.3426 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 0.6894 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 39 1 0 0 0 0 3 21 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 70527237 > 0.6 > 1 286 244 171 80 243 224 105 127 194 150 20 246 26 289 18 30 233 272 103 152 182 249 107 229 292 197 157 111 60 55 298 170 23 215 165 31 293 262 294 192 118 123 83 267 78 7 273 269 291 285 77 176 164 280 40 19 117 210 112 203 189 46 87 143 219 85 79 84 283 138 145 202 149 29 135 86 136 132 147 186 205 142 3 137 241 49 236 41 96 200 71 151 69 76 234 214 250 122 271 230 99 284 177 172 88 36 270 235 279 101 184 81 48 255 187 282 43 256 93 27 33 228 21 257 54 207 73 239 10 276 263 161 188 266 277 74 155 247 166 82 287 296 8 58 259 24 158 125 102 179 116 98 50 108 212 14 193 248 91 232 278 144 222 163 92 209 175 16 148 44 133 89 97 59 4 139 167 162 268 104 264 75 190 35 221 45 238 220 275 251 146 62 6 115 199 290 51 13 274 134 217 94 37 126 42 218 106 119 61 67 56 265 110 245 211 34 169 38 288 57 72 12 9 295 183 53 253 128 2 66 25 121 226 154 28 131 129 174 231 180 300 90 156 168 141 181 70 297 252 185 240 64 5 159 196 52 100 47 223 225 173 32 130 15 65 216 206 258 254 124 191 208 120 198 95 260 237 68 39 242 227 281 22 160 153 213 195 201 140 178 204 261 114 109 11 63 299 17 113 > 31 1 -0.68 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 28 0.36 3 -0.53 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.9 40 0.45 5 0.27 6 0.41 9 0.42 > 4 > 9 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 5 4 5 6 7 8 rings 6 10 12 13 16 17 20 rings 6 11 14 15 18 19 21 rings > 21 > 0 > 3 > 0 > 0 > 0 > 1 > 10 > 0434290500000001 > 52.534 > 45.678 > 10 15 18336537322873517600 10090160 65 18131634461059620630 10366900 7 17418371389633303475 10595046 47 18259421918579145930 11045977 3 18040437719846117344 11089746 13 16226048912047092580 11128504 68 16845572045795084744 11287383 113 18408042918327744726 11401426 45 16008468728768235623 11646440 116 16153718583148931693 11963148 33 17131541804106753350 12107183 9 17394437005918892320 12166972 35 18410017650139353388 12236239 1 18060420188440270992 128620 24 17560803208216290580 13533116 47 16153975860548538968 13583140 156 18187091675933512018 13862211 1 17203888552680560590 14123256 10 18202562890793631333 14251764 18 10809349931846751877 14251764 38 17967540068633828436 14466204 15 13118268249123849191 14528608 73 18040716974377431510 14573314 32 17748829596729243926 14787075 74 18201438111847268851 15142383 8 10159707871694927882 15209289 33 14979953675089237559 15348495 7 9799395729291975870 15537594 2 16343698820566046831 15961568 22 17749394793178136572 17834072 33 18408322190128774294 17844677 252 18335709321112224764 1813 80 15769781268401102505 18222031 100 16917058967116553451 19489759 90 17385443219525191225 200 152 17988923344783934801 20197701 30 18260829302216852890 21267235 1 16128653085563727031 22950370 63 13686300175416490864 23035841 295 16845289445294024871 23402539 116 15791733005496771535 23522609 53 15122965030979631642 23557571 272 18335420119447306685 23559900 14 18260824938392553305 23569943 247 16010420237601349354 2767999 5 15502373422097063012 300161 21 16877937226788056875 314173 85 15195565693208631977 329604 57 18273497870659354104 34797466 226 18410860957865707644 351380 180 17821449066878815484 351380 3 16415477146971473684 3545911 37 17895194381094807973 4072396 5 13623523559223838088 4073 2 17603592941137270090 4325135 7 18343581849909778861 441001 317 17967250880027118061 474229 33 18201722859736862846 5283173 99 18114176385305861533 5385378 56 13768195039880207617 542803 24 18343022168299940313 5486654 2 17775286075238936495 5924683 9 8718242643092270737 6669772 16 17628344180682419048 67856867 119 17531817977190121109 7495541 125 18060416954176890714 9971528 1 16226048851843924766 > 409.58 15.09 1.51 1.17 3.85 0.06 0.28 0.25 -3.41 0 -0.08 -0.82 0.15 0.56 > 884.789 > 225.2 > 2 5 10 $$$$