4863900 -OEChem-05211322403D 65 69 0 1 0 0 0 0 0999 V2000 -2.6402 2.0576 -1.6452 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 1.4945 1.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 1.8694 2.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -0.4402 -2.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -5.5998 1.0142 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9377 -3.9271 2.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 0.7987 0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 2.2410 0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 0.4118 -0.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 2.2962 -0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -4.3796 1.1286 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8038 0.2115 -0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3403 0.4765 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 0.8907 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 2.1537 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -1.2429 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 1.3149 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 1.0862 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 0.1200 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 0.4728 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -2.1229 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 1.0569 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 3.4545 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -0.2810 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -1.7239 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 1.6617 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4086 0.2042 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -3.4833 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -3.0844 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 1.3953 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 -1.6558 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 1.1040 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 4.6973 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -3.9641 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0042 -0.8613 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4344 1.5305 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3354 -0.7036 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0396 0.4698 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 0.7883 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -0.0338 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 0.9065 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 2.9952 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 2.1716 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.7404 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 0.9291 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 0.1453 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 3.4330 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 3.5716 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -1.0500 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -3.4583 -2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.9137 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 -1.6586 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -2.3456 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -2.0511 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5179 1.8128 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1256 1.3534 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4140 0.1200 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 4.8312 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 4.6894 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 5.5861 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -5.0173 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -1.7783 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9915 2.4394 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8296 -1.5125 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0729 0.5627 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 51 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 26 2 0 0 0 0 10 30 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 28 1 0 0 0 0 21 44 1 0 0 0 0 22 32 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 33 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 27 30 1 0 0 0 0 27 35 2 0 0 0 0 28 34 2 0 0 0 0 29 34 1 0 0 0 0 29 50 1 0 0 0 0 30 36 2 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M CHG 2 5 -1 11 1 M END > 4863900 > 1 > 1 202 199 81 148 177 272 94 264 297 250 312 201 313 209 270 117 307 183 233 324 244 212 200 172 242 277 253 280 174 37 235 216 290 125 152 47 56 123 97 258 291 33 124 167 278 316 283 187 234 114 343 279 169 205 287 48 314 135 301 284 210 327 160 184 318 104 106 259 146 243 204 254 292 154 267 211 149 221 185 8 102 346 237 57 75 198 76 165 40 100 191 166 320 161 32 109 113 305 282 140 294 232 181 348 67 303 31 265 89 251 77 333 224 42 118 108 63 186 17 130 215 230 261 68 98 239 304 286 325 295 120 300 182 249 159 228 23 133 317 208 127 82 71 281 344 268 225 288 78 80 275 326 298 189 39 302 49 315 347 339 73 132 276 271 331 247 173 4 197 274 293 311 151 137 260 95 349 206 29 248 273 116 115 168 322 227 41 52 54 240 121 18 334 190 340 45 203 319 289 134 332 285 30 103 157 3 231 61 38 170 13 220 35 110 178 93 188 176 299 72 226 345 88 145 192 337 328 34 163 87 27 193 20 55 128 16 309 90 96 335 79 306 155 256 217 105 66 263 10 92 119 85 28 246 46 26 158 330 25 308 179 236 7 51 122 131 310 84 50 222 175 91 180 107 245 338 238 2 15 65 195 341 11 196 194 44 171 136 129 323 219 214 266 60 143 138 99 58 70 22 255 269 262 162 329 229 342 139 150 9 252 12 241 59 64 43 21 86 141 36 156 69 14 24 223 6 213 257 207 142 336 74 126 164 53 19 5 144 296 147 62 218 101 112 321 111 83 153 > 45 1 -0.16 10 -0.57 11 0.91 12 0.58 13 -0.12 14 0.3 15 0.27 16 -0.14 17 0.62 18 0.09 19 0.54 2 -0.53 20 0.12 21 -0.15 22 0.27 23 0.27 24 -0.17 25 -0.15 26 0.24 27 -0.15 28 0.13 29 -0.15 3 -0.57 30 0.23 31 0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 44 0.15 49 0.15 5 -0.52 50 0.15 51 0.45 6 -0.52 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.66 8 -0.81 9 0.33 > 9.4 > 13 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 cation 3 9 10 26 cation 5 1 9 20 24 26 rings 5 7 12 13 17 18 rings 5 9 10 26 27 30 rings 6 16 21 25 28 29 34 rings 6 27 30 35 36 37 38 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004A379C00000001 > 99.8858 > 66.408 > 10369192 42 18335979882677705324 10673678 19 18339646745356087492 10930396 42 9150617817551910372 11093857 5 17970087710158576435 11135926 11 18271796930497820220 117089 54 17407412338692736295 11991303 11 18191308380831199374 13782708 43 18340489942658114175 15183329 4 13614252489779301637 15849732 13 11891330959246509184 15927050 60 18342171206609854695 18393751 57 18115303505094153532 18608769 82 18340490071148261091 19315958 150 18408889513060588033 19319366 153 18343016701102010910 21927370 108 17766560154089437790 23559900 14 18042690508188193789 3178227 256 18201719578677312968 3411729 13 18343582932320853558 376196 1 15263079164756083944 4058900 60 18411985767252101832 4073 2 18410578414170309211 4093350 32 16917075425468181308 4340502 62 18408325488373455598 437795 51 18342464724832469358 5104073 3 18266744576501314185 5109719 28 18411707607705430304 5265222 85 18194122043465534968 563151 40 18269836583028149318 > 731.62 18.79 5.34 1.72 15.26 5.97 -0.18 -16.11 4.22 -10.14 1.25 -0.02 0.69 2.02 > 1594.194 > 403.9 > 2 5 10 $$$$