75213081 -OEChem-09042101013D 48 50 0 1 0 0 0 0 0999 V2000 -1.1877 -0.7493 2.0942 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 0.5748 0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 -2.5294 1.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.2143 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 1.3748 -0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -0.1008 3.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -1.7988 2.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 3.3588 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 2.4826 -1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8903 -2.0908 -2.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 -1.3086 0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -1.2735 -1.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 3.5230 -0.9925 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 -1.4516 0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2890 -0.5506 0.9089 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6729 -0.6501 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3681 0.5808 -0.7417 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2241 1.3845 -0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4794 -1.8503 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 2.4424 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.5184 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -3.0228 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 0.1969 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 1.8374 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -3.1289 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 1.1945 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 2.8350 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 2.5137 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -4.0980 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -1.8834 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -0.2185 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -1.2672 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 0.2577 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 1.8760 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -3.0632 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 0.3659 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 0.8223 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 -3.6992 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -0.8229 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 2.1094 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 4.0621 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 0.9315 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 3.8587 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -4.5576 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 -4.8963 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -3.6069 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 3.2915 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 4.4794 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 13 28 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 75213081 > 1 > 1 197 246 288 191 324 122 251 134 14 319 181 212 258 176 211 312 194 305 309 54 72 214 171 59 40 265 170 107 306 220 99 119 16 89 178 156 289 291 10 140 239 108 93 37 166 103 36 12 135 228 83 141 294 97 112 226 206 187 223 313 96 232 329 316 70 293 145 79 52 155 65 92 6 262 198 244 17 147 199 314 144 44 26 254 204 292 13 328 188 222 323 165 47 263 34 207 57 87 299 302 24 303 325 183 209 121 77 76 31 164 30 157 269 55 266 174 240 169 276 142 129 51 85 41 173 284 3 118 224 278 219 189 243 69 159 282 167 185 256 71 128 168 43 205 200 68 58 234 18 109 62 264 105 8 126 20 295 139 29 208 304 318 217 221 231 148 186 21 311 146 287 158 27 154 132 149 151 110 271 80 53 301 317 195 4 233 260 116 113 78 273 127 242 61 102 161 321 5 172 64 255 315 131 310 267 88 45 133 257 84 23 136 125 25 120 322 150 137 297 2 270 152 300 11 60 247 184 46 280 192 63 241 296 327 33 153 238 190 90 250 32 98 213 275 215 253 235 225 91 124 42 290 75 330 123 86 216 245 283 143 201 249 50 35 22 237 285 130 117 202 279 111 38 94 182 49 9 101 28 19 268 82 114 7 48 229 196 320 326 95 248 15 193 138 261 162 160 39 252 281 100 286 104 272 177 175 236 66 74 106 298 210 163 115 67 277 307 274 308 81 56 180 218 259 179 227 73 230 203 > 40 1 1.45 10 -0.02 11 -0.64 12 -0.41 13 -0.9 14 0.28 15 0.64 16 0.28 17 0.28 18 0.34 19 0.43 2 -0.56 20 0.66 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.04 26 -0.15 27 -0.15 28 0.1 29 0.18 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.5 42 0.15 43 0.15 47 0.4 48 0.4 5 -0.68 6 -0.65 7 -0.65 8 -0.65 9 -0.57 > 6.2 > 18 1 12 acceptor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 20 anion 5 10 12 19 22 25 rings 6 2 14 15 16 17 18 rings 6 21 23 24 26 27 28 rings > 29 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 047BA91900000001 > 74.3624 > 91.476 > 10871710 139 17689735459251988037 11370993 70 17986375699154350681 11578080 2 17558260187955417689 12156800 1 17548647132282664257 12633257 1 17459472156423725640 12788726 201 18268984457084784615 133893 2 17269218067580525619 14251751 93 18123217802891805212 14790565 3 17824283690145903484 15210252 30 17543040821650890037 15238133 3 17532099302385963314 15664445 248 17117734382303672487 16945 1 18116172024579274114 17492 54 18196650916388706335 17980427 26 17459177491486391570 20600515 1 17100334193697084236 2132832 1 18048854563045458954 21860390 5 17829331289449243975 22907989 373 17845099643353712151 26353 1 17338423919260993471 3493558 16 17097499949896484079 35225 105 18043270113254766413 4017518 198 17629190525769283950 469060 322 17473833199853150393 5081480 168 16977329539266218461 6287921 2 17696206811436942113 7164475 11 18127123298068623478 9925002 15 18198330943816464165 > 532.89 6.45 4.7 2.33 3.34 1.6 -0.69 -4.06 0.76 -3.3 3.57 -0.81 1.23 -1.7 > 1128.547 > 298.3 > 2 5 10 $$$$