68169770 -OEChem-05102422363D 60 63 0 0 0 0 0 0 0999 V2000 -1.5194 3.0369 -1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 3.6347 0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.0593 -0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -0.7389 -0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -1.1856 1.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -1.4864 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -2.5580 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -3.1341 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -0.3224 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -1.4296 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -2.5708 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.7539 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -0.3335 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -2.2493 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -0.0031 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 -0.0086 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 0.7062 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -3.6476 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 1.3201 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -1.2879 2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 2.0346 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 2.3346 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 1.3599 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -0.6493 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 2.0878 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 0.0784 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5340 1.4470 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 3.5154 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 3.8628 1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -2.2510 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1072 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -2.9778 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -3.3597 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -3.7915 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -3.7749 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0097 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 0.5143 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -0.7057 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -1.8639 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -3.4016 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -1.9728 -2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 0.4862 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 -3.8987 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4632 -3.8123 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -4.3576 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 1.4964 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 -1.2601 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -2.2178 2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -0.4558 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4477 1.8943 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -1.7174 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 3.1540 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3380 -0.4209 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4284 2.0136 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 3.8804 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 2.7256 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 4.3446 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 4.9477 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 3.4802 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0123 3.4788 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 68169770 > 0.8 > 2 221 207 299 181 264 178 156 4 244 298 54 189 87 37 82 172 52 239 225 258 48 155 187 183 195 292 129 185 108 62 85 272 174 100 231 50 235 211 53 269 137 305 167 182 86 113 242 265 198 255 301 142 66 173 303 251 79 92 220 1 107 191 260 32 115 209 69 160 252 241 152 81 132 134 166 289 144 245 261 133 306 139 75 240 212 257 165 204 228 249 194 47 188 136 103 64 287 248 89 102 296 300 154 280 230 130 259 41 214 196 215 170 233 33 169 128 266 253 105 10 83 12 150 294 61 20 222 124 271 153 192 304 308 111 30 25 40 270 141 18 135 224 19 73 68 35 171 5 179 76 123 162 67 23 55 26 97 77 262 99 206 93 275 168 256 71 302 91 121 293 163 36 210 205 186 98 22 254 274 127 176 247 125 208 57 116 14 120 218 78 282 17 119 74 60 263 159 219 27 43 65 145 202 110 9 34 28 277 13 281 122 243 284 80 72 229 164 49 190 96 177 213 227 201 29 158 8 70 237 250 58 101 15 112 223 148 279 157 226 295 38 143 146 297 24 276 126 45 149 285 95 31 161 180 90 273 217 109 199 7 203 291 234 21 16 46 288 200 118 307 11 197 246 6 193 216 131 51 39 84 184 232 56 267 94 151 286 290 138 175 117 88 106 104 147 278 3 238 44 236 63 283 268 140 42 59 114 > 35 1 -0.36 10 0.37 11 0.18 12 -0.18 14 -0.33 15 -0.15 16 0.1 17 -0.15 18 0.18 19 -0.15 2 -0.36 20 0.26 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.81 4 -0.84 42 0.15 46 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.27 7 0.27 8 0.27 9 0.37 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 5 5 12 13 14 15 rings 6 13 15 17 19 21 22 rings 6 16 23 24 25 26 27 rings 6 3 4 6 7 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0410302A00000002 > 97.7907 > 45.771 > 10087517 78 18195515112303304288 10165383 225 17704080620093299371 10369192 42 17130998727446284054 105312 117 16199871782284228166 10670039 82 18334866052145331684 11135609 187 18195509425582891493 11370993 144 18270117890680184414 11595378 159 18116411787355897410 12035758 1 18187663375442229305 12107183 9 18195514906177088242 12596602 18 17241036734520599186 13140716 1 18194693794038794471 13965767 371 18044945558178960926 14142880 1 18411980239628815175 14279260 333 16772971211962207092 14950920 106 17531515513156517290 15021287 119 17531235159688535740 15274700 34 17968678059791558241 15484559 13 14033999635459340834 16994733 274 15983981403134989113 17974551 9 15725580634665816377 18393751 57 18341901830756353363 22956985 138 16745373812869964043 24771293 8 18201170923081759187 25019877 29 16771842197229162759 3117164 225 17900521412417307130 392239 28 18189058770622965418 469060 322 18262248827267013659 474144 1 17751944624539801284 5081480 168 16914566293116276372 5104073 3 18334845096999835930 5252454 2 17775563139289918018 7808743 9 18272928315077763082 > 570.12 12.49 4.9 1.68 21.94 2.48 -0.04 4.42 7.26 -6.01 -0.27 -1.13 0.02 0.14 > 1223.165 > 319.1 > 2 5 10 $$$$