67245967 -OEChem-05082417463D 40 42 0 1 0 0 0 0 0999 V2000 1.1023 2.4503 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 0.0619 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 -1.5434 -0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.3080 0.8213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 2.5674 0.3984 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -0.0962 -0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3447 0.4503 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -1.3612 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 -1.8474 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7241 0.1936 -1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 0.7830 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8817 1.3501 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.1074 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 0.0058 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 0.2930 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.3061 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 -0.7317 -1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 1.6896 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -2.3308 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 -2.0436 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 0.4007 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 0.0668 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 1.5365 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.9421 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -1.5327 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -1.3917 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 -2.9308 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 -1.8867 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 -0.2887 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7282 -0.1652 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 1.2710 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 2.0300 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 0.8295 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -1.5449 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 -0.5257 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 2.3315 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.1035 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 1.7286 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -3.3523 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -2.8415 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 67245967 > 0.6 > 1 124 231 307 221 102 313 159 19 190 94 191 251 296 330 229 68 241 207 44 318 169 76 79 257 220 326 301 37 310 25 267 35 81 286 279 31 93 223 52 303 99 261 329 198 274 67 285 112 201 199 90 146 77 189 56 246 147 309 184 208 151 186 320 95 83 45 192 217 153 98 298 22 160 61 178 269 87 43 3 128 250 324 126 118 275 210 291 216 300 62 72 34 105 127 297 51 227 183 11 106 89 273 283 120 16 125 308 230 305 237 15 131 271 200 185 315 84 107 23 213 312 293 14 138 259 277 249 132 182 109 215 173 314 247 104 48 203 282 321 284 24 256 211 234 136 150 224 263 179 306 194 266 225 30 174 226 171 168 294 2 255 302 327 86 163 176 116 60 139 236 50 26 54 158 272 129 240 295 258 148 156 193 74 322 233 27 69 243 252 85 289 155 175 141 110 41 268 167 323 49 143 180 162 58 42 100 92 235 281 137 28 6 17 13 149 181 328 108 206 238 121 316 32 214 262 161 212 218 63 57 113 47 152 290 278 209 325 88 188 12 20 265 103 197 64 172 157 130 59 317 270 71 97 242 73 144 311 122 245 232 80 264 29 165 101 319 195 75 170 260 66 70 142 145 5 292 82 140 123 8 166 253 46 115 134 96 202 280 154 21 111 177 254 65 9 164 40 4 204 119 276 36 287 133 18 38 7 33 248 135 53 39 114 222 55 304 91 78 288 10 299 205 187 196 228 239 244 117 219 > 24 1 0.18 11 0.46 12 0.34 13 0.32 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.82 20 -0.15 28 0.36 3 -0.9 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 5 -0.51 6 0.27 7 0.37 8 0.37 9 0.27 > 4.2 > 7 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 12 cation 5 1 4 5 11 12 rings 6 14 15 16 17 19 20 rings 6 2 3 6 7 8 9 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0402178F00000001 > 41.5081 > 35.748 > 10042902 136 17345752030868130166 11046707 91 18059857250865356064 12363563 72 18131353033316584585 12390115 104 8069744156241228971 12553582 1 18411142424136380835 12596602 18 12895059717594090431 12670546 177 18040715874586339628 12788726 201 18127411151061570121 12892183 10 12247678287840275389 13544653 18 17704069607601447544 13675066 3 8286201652074720080 13944108 23 16311299241033348013 14178342 30 11959737118139449165 14251757 5 18263640680503197453 14251764 38 12902699202099796430 14576447 43 18410857685454114010 14767858 380 18263943188403898140 14790565 3 17762056541139432281 14931854 50 18334008410868243071 14950920 106 13614520761888978982 15209294 21 8142088641198954864 15537594 2 18338248101728979914 15880784 105 16128649786396172003 17870717 6 18413109459508525879 1798214 20 18411414020720101550 18186145 218 14562536171436373524 18222031 100 17918268766496211012 18915474 69 18410014321307051130 193927 3 17846787337778134911 19784866 240 17703790379609927391 200 152 18333453118920033784 20281475 54 18341333314334762880 20291156 8 18343020025311700267 20645477 56 12973897991271748545 20671657 53 18341331179852255961 20693207 138 18338503236045901381 20739085 24 12175623997223204522 20775530 9 18125433374667521591 20871999 31 18260828202620107883 21054139 6 18408606976958092246 21634736 98 18340485698154135482 21864079 5 8718534021841163754 221357 26 18335414716673788663 221490 88 18264210394718191507 22393880 68 18408317804613659404 23402539 116 18408328761523578748 23402655 69 18040438746338110756 23403322 49 18342736343012060087 235170 7 16732700562416347566 23559900 14 18341882022108383769 238078 22 18412832386335353137 27216 239 9007062379172027863 2838139 119 15502662654454539628 2916195 48 12757439392390973398 3004659 81 18113892707353747898 312425 83 17241318075826076094 339767 52 18342164558126424558 351380 3 18201723980775989991 44062 13 18412536627046502527 46194498 28 17387131081943800407 474 4 9367355820585753633 4921388 177 16732990846892943019 602551 16 17132112446783950294 633830 44 16588309332628870360 6669772 16 17622450858529448428 6913067 236 18041549330755956044 7808743 9 8718241569318343410 9709674 26 18192140710816862659 > 395.52 11.63 2.58 1.29 7.89 0.24 -0.23 -5.42 -5.21 -1.13 0.25 -0.27 0.02 -0.57 > 821.487 > 227.2 > 2 5 10 $$$$