6851185 -OEChem-04242414133D 48 50 0 1 0 0 0 0 0999 V2000 -3.5348 0.6614 -0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 0.2956 -2.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -3.4413 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -1.5598 3.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -2.0155 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 1.7289 -2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 4.8573 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -1.5777 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -1.0800 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9798 -0.3670 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.8085 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 -1.5934 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -1.0390 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.2943 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.8413 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 1.0243 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -0.4508 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 -1.9690 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 0.1068 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -2.2053 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -1.3792 2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 -2.1371 1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 2.0965 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 1.2225 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 0.9005 -2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 0.3663 1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 3.3881 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 2.5140 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 3.5969 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.3937 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -0.3049 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.9598 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -1.6728 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -2.6280 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 -2.5074 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -2.5836 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 0.3030 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -2.8656 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 1.9448 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 0.3906 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 0.0522 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 1.4185 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 0.2823 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 4.2231 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 2.6697 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -4.1326 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -2.2438 3.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 5.4818 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 2 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 M END > 6851185 > 0.8 > 1 210 259 304 171 282 306 295 174 15 138 285 194 261 153 268 85 266 199 281 4 240 207 213 163 237 118 41 142 130 252 190 245 186 220 67 256 10 69 90 260 43 161 254 239 136 73 195 223 106 66 121 217 145 58 232 105 275 203 212 234 308 17 63 292 72 34 100 56 78 249 263 218 185 33 167 248 253 68 133 97 141 149 150 140 209 57 279 277 270 9 123 81 286 287 214 155 26 233 59 269 193 264 227 289 284 288 300 206 228 107 96 22 180 215 120 236 290 176 40 19 154 242 147 111 182 124 65 99 219 70 298 188 93 299 225 32 271 151 297 197 102 172 76 301 262 8 276 134 244 112 257 148 224 110 27 181 258 7 143 113 165 122 273 235 160 272 92 126 158 303 25 243 62 74 39 230 204 283 80 98 127 104 47 60 13 255 168 247 88 250 241 79 226 20 131 164 55 280 94 202 109 291 201 208 28 216 222 119 37 108 170 135 294 166 267 246 87 211 114 45 18 89 50 64 162 274 187 75 184 293 156 125 296 144 173 83 178 103 91 305 24 16 117 302 200 14 128 53 192 2 51 183 132 137 139 205 77 116 157 82 177 3 179 129 12 29 5 278 44 38 196 238 101 95 61 307 265 191 231 52 152 35 21 146 251 31 229 221 198 169 6 159 54 23 48 42 46 49 115 84 36 175 71 11 86 189 30 > 40 1 -0.23 10 0.14 11 -0.17 12 0.2 13 0.03 14 0.08 15 0.57 16 -0.14 17 -0.14 18 -0.15 19 -0.14 2 -0.57 20 0.66 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.71 26 0.14 27 -0.15 28 -0.15 29 0.08 3 -0.65 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 44 0.15 45 0.15 46 0.5 47 0.45 48 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.73 9 0.36 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 3 5 20 anion 6 1 11 13 14 19 25 rings 6 13 14 17 18 21 22 rings 6 16 23 24 27 28 29 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 12 > 00688A7100000001 > 78.5462 > 55.91 > 10369192 42 17756439505863829140 10382601 240 17986969616159768160 11578080 2 17967537882542544332 11582403 64 17466174809814252319 11640471 11 16487266486242805715 12107698 1 18201156534598406489 12156800 1 17338198167227183492 12166972 35 17345162619810842279 12403259 327 18337127699733931275 12422481 6 17343797975425333874 12553582 1 18272369733702265038 12633257 1 18263071274828217666 12788726 201 17978491054607268586 133893 2 17987792046224585556 13583140 156 18337387248591268567 14713325 29 16108116733756326616 14840074 17 17989203755531948106 15238133 3 18197237870038722644 15295992 7 18408600336463470469 17980427 23 16414901011774395706 20554085 129 17026249156769745453 20739085 24 18059862770436310544 21475661 188 18199481965509839065 23175994 123 18339927000281933182 23559900 14 17603873329487215855 513202 73 17698452023035228446 57527573 199 17765439742496327268 6287921 2 17608944418516129809 > 550.74 8.45 4.12 2.7 0.04 3.71 -0.73 -2.53 3.28 5.54 0.81 -3.89 -0.4 2.19 > 1193.646 > 299.1 > 2 5 10 $$$$