981 -OEChem-04262402443D 49 50 0 1 0 0 0 0 0999 V2000 -6.4242 2.3547 0.0780 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -0.0895 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -3.5714 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 -2.8585 1.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 1.4172 0.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 2.0401 -1.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6518 1.6170 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 -1.1667 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 3.8076 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -1.7636 1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 -1.1724 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 3.8712 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 2.6813 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -0.7666 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 0.2141 0.8274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -1.8983 -2.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 0.1655 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -2.4044 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9145 -2.1332 0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9562 -1.1616 -0.6015 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9298 -0.6345 0.5266 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2354 0.0305 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -1.1110 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 0.0293 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.4937 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.5466 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 0.2334 0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8266 1.5417 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -0.9552 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 2.7237 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -2.5280 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -2.4077 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -1.2751 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -0.4009 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -0.0949 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -0.4077 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 -3.4702 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.6054 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.4405 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -2.1456 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3118 -2.3035 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.6205 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4589 0.1514 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 1.4590 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 1.7670 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3818 2.5616 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5354 2.0430 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -2.5240 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 4.6418 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 37 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 22 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 26 2 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 29 2 0 0 0 0 12 30 1 0 0 0 0 12 49 1 0 0 0 0 13 30 2 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 981 > 1 > 1 269 156 246 186 215 14 171 288 273 137 304 150 144 72 161 274 190 197 102 279 294 208 188 66 300 135 60 180 262 163 116 149 280 291 41 209 73 260 200 220 228 240 155 120 45 302 139 127 203 80 275 286 290 264 201 121 181 224 237 230 67 100 130 94 283 47 277 64 96 278 184 157 71 301 49 253 252 239 58 297 115 227 218 36 81 174 131 284 266 164 122 70 207 48 247 62 296 18 63 183 189 196 141 236 79 15 125 282 123 268 42 276 285 75 134 40 214 257 87 91 165 30 129 263 59 26 23 50 292 206 159 76 99 241 169 38 175 85 298 92 221 151 154 251 244 238 231 192 108 13 168 52 176 222 56 54 191 234 84 229 98 289 118 104 93 233 185 35 299 19 152 51 78 187 143 202 88 258 295 31 199 105 177 245 83 242 167 53 179 110 37 210 117 211 217 195 293 133 5 255 6 267 77 172 250 8 28 205 57 148 261 147 11 138 65 25 303 61 265 24 225 287 4 140 103 111 16 173 46 194 10 281 17 82 22 124 178 212 27 271 33 219 216 101 89 86 160 235 2 272 109 146 182 43 12 20 32 136 90 55 249 9 213 21 126 119 97 248 39 7 107 114 193 232 254 106 44 204 95 113 198 3 243 162 29 68 153 226 256 170 34 270 142 259 223 69 132 128 166 145 158 74 112 > 40 1 1.51 10 -0.65 11 -0.57 12 -0.65 13 -0.57 14 0.05 15 -0.57 16 -0.88 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.54 21 0.28 22 0.28 23 -0.07 24 0.04 25 0.14 26 0.72 27 0.36 28 0.06 29 0.66 3 -0.68 30 0.66 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.37 46 0.5 47 0.5 48 0.5 49 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.57 9 -0.7 > 11 > 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 16 cation 1 16 donor 1 17 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 29 anion 3 12 13 30 anion 3 14 15 24 cation 4 1 6 7 9 anion 5 14 15 23 24 25 rings 5 2 18 19 20 21 rings > 30 > 0 > 5 > 0 > 0 > 0 > 1 > 3 > 000003D500000001 > 20.7532 > 111.817 > 10 15 18335430079797764833 10554248 39 18130784529970437334 10835480 77 18411696599566860228 10883706 163 18334575694844956445 10906281 52 17846232037641457379 12107183 9 18335696084128591802 12422481 6 18260267477397112060 12596602 18 18334576897202866034 12616971 3 16153433860965805599 13073987 5 18188492500765312810 13167372 99 18410011026988319152 14251764 30 8430309135031786829 15840311 113 18260268542459090021 17844677 252 18334295396783086702 20281389 69 18334296461608149433 20715895 44 18342459210078513212 21033648 29 18059841900847341426 21585482 111 18336263556968354236 21814621 53 17968101923369757984 21859007 373 17606393251229258279 23559900 14 18057905579604917182 23569943 247 16589126257231924170 2748736 6 18343300332347950281 2838139 119 18272925004127703461 312425 54 17676485064442560314 393628 194 18342177709939615025 4073 2 17968662734661872946 4144715 1 18261965148972216322 504843 32 17489585710077490695 5104073 3 18113335344783299450 6328613 192 18410571799240464225 > 530.88 20.8 3.9 1.2 1.86 2.37 0.3 17.28 -3.89 2.32 0.1 -0.3 -0.34 -0.28 > 1094.578 > 306.6 > 2 5 10 $$$$