68144630 -OEChem-04192419373D 48 50 0 1 0 0 0 0 0999 V2000 -1.9686 -0.0248 -1.8240 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -1.3241 2.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 0.9463 1.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -1.7985 0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8745 2.0453 -0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 0.2561 -1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9947 2.5640 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 2.9397 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 0.3341 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.0427 0.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3785 -1.3994 -1.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.5667 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1034 -0.4762 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1747 0.4322 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2470 0.7867 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -0.6256 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 0.8085 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 -1.0400 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 1.2375 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 0.2920 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 0.7206 0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8375 -2.7542 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -0.2308 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 2.1746 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 -1.3573 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.0233 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -2.2297 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 -0.8490 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7408 -1.9754 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 1.5945 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -1.4108 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 1.8738 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.3560 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 0.5958 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 1.8882 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 0.0175 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 -0.6876 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 0.6755 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8456 1.4620 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1653 -3.4706 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8383 -2.8446 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -2.9429 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -1.5674 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 0.8850 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 -3.1071 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1207 -0.6532 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2171 3.5055 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5483 -2.6551 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 M END > 68144630 > 1 > 1 169 304 199 249 129 180 107 274 168 145 48 114 99 76 234 198 61 235 278 47 104 285 279 237 263 293 120 156 65 210 122 142 236 317 244 301 45 49 100 190 184 240 290 269 72 46 311 137 158 265 51 85 93 259 253 36 60 89 306 315 88 166 207 310 101 155 187 140 214 54 15 43 254 298 14 206 110 233 16 30 165 130 227 6 268 68 143 295 282 98 242 217 289 9 218 44 55 2 115 225 84 226 83 248 241 200 252 164 230 7 176 21 303 179 286 10 20 79 118 111 147 247 31 177 228 112 33 183 148 29 203 258 25 162 64 294 191 223 66 96 78 28 193 272 18 266 94 12 53 127 213 141 283 302 24 287 126 91 205 95 132 297 299 113 271 243 4 208 106 56 117 307 212 175 255 181 154 196 151 63 305 3 194 146 197 128 121 87 182 109 192 316 160 90 257 202 41 173 138 71 108 116 23 135 232 5 163 119 312 215 80 216 219 313 296 103 195 256 32 59 37 231 221 19 92 74 291 150 250 167 86 281 42 261 245 136 39 300 189 284 139 314 13 260 276 159 209 201 288 38 57 273 275 105 125 26 170 171 157 186 309 185 178 204 152 308 161 267 73 238 123 70 292 174 8 58 270 40 134 52 75 224 222 229 11 251 81 77 277 133 67 82 131 239 188 22 172 149 144 102 35 280 264 246 62 17 262 220 69 153 27 34 97 318 211 50 124 > 38 1 -0.45 10 -0.65 11 -0.73 12 0.44 13 0.28 14 0.12 15 0.3 16 0.58 17 0.23 18 0.57 19 0.66 2 -0.57 20 0.57 21 0.27 22 0.3 23 -0.14 24 0.66 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 36 0.37 37 0.37 39 0.5 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 > 9 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 21 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 3 5 19 anion 3 7 8 24 anion 4 9 12 13 16 rings 6 1 9 12 14 15 17 rings 6 23 25 26 27 28 29 rings > 29 > 1 > 3 > 0 > 0 > 0 > 1 > 8 > 040FCDF600000001 > 66.7658 > 76.777 > 10670039 82 15936687061099934958 12107698 1 18340769247922362148 12166972 35 18408889555029449244 12236239 1 17988923379328334764 12403259 415 17748820804551751500 12516196 113 18410856530645819242 12596602 18 18201435908707997994 12616971 3 17704347784275409388 13073987 5 18201716314153728793 13533116 47 18334293133303770986 1361 4 18127968826484207839 13668630 136 18131355189881200310 13782708 43 18410012160543349582 15082195 135 17605562265325836702 15183329 4 17458341927400929450 15537594 2 13406801038275861216 1577012 14 18060140959236051696 15788980 27 17489868232893617484 17349148 13 17489875938323448254 17844677 252 18413110575757183676 18608769 82 16805619078374514570 19958102 18 18187356662183288839 21033648 29 17458616809486841908 22061861 79 18408884027664547582 221357 26 18187646865208271628 2215653 11 18040155115414574042 23081809 10 17846498157809683449 23522609 53 18192743118546064692 23559900 14 18187087290851134288 23569943 247 18042959870487517186 3004659 81 18060139838855787660 314173 85 12967133821813104755 4015057 19 18336267954286020817 4073 2 18114467885178891706 4340502 62 9151166546457247912 465052 167 18201441359818283326 5104073 3 17917991710835048643 59755656 215 17968660406415064602 59755656 520 17822015289818888747 > 544.63 18.75 2.44 1.55 6.22 0.2 0.05 -5.09 -2.95 0.79 -0.12 -0.75 -0.33 -0.46 > 1150.178 > 306 > 2 5 10 $$$$