69962672 -OEChem-04262404133D 51 54 0 1 0 0 0 0 0999 V2000 -4.3968 3.5789 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -3.0958 -0.5442 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1864 -2.7708 1.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.7545 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -0.0654 0.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 2.2735 0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 -2.3806 0.2543 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3049 -0.2996 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2811 0.1918 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 0.0725 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.3291 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7967 -0.5913 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -2.2466 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 0.8916 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -1.6622 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1718 -0.0381 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 1.0698 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 0.4280 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 0.0164 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4642 0.0381 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 1.2986 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 2.4725 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -1.0784 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0580 0.9485 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1670 0.5368 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7594 1.0028 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 1.4454 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5127 -0.9347 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9426 0.3236 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 0.1798 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -0.4710 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 1.1785 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 1.1630 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -0.2113 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 -0.6457 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0527 0.9836 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -2.0241 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -2.0469 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 -3.3345 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 0.2173 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 1.8593 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 -2.1447 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.9725 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 0.3986 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -0.3464 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5190 1.3124 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7136 0.5783 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4927 2.4160 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7668 1.4080 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1538 -1.7963 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9052 0.4298 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 17 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 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 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 69962672 > 0.8 > 1 208 82 24 99 237 330 49 212 168 259 186 39 17 28 85 2 144 283 258 54 63 118 3 19 90 143 112 115 356 14 250 68 242 44 346 66 354 146 227 31 22 188 59 83 223 206 342 252 27 332 76 96 207 100 234 32 352 322 305 102 12 23 38 159 249 62 16 181 238 297 152 360 135 244 34 120 211 108 255 195 294 18 60 73 50 236 10 92 286 110 284 43 225 103 147 52 36 340 311 194 162 47 315 48 210 140 343 67 278 156 93 70 37 257 290 160 11 173 204 192 29 228 224 153 339 116 148 163 218 6 69 130 132 45 196 35 336 15 299 289 4 281 129 231 58 226 344 64 149 301 287 55 127 176 74 263 308 293 91 7 107 303 88 269 220 89 151 172 327 86 134 221 318 42 40 21 9 347 304 26 138 253 277 157 229 164 266 184 205 333 317 324 179 105 285 139 53 104 298 128 33 79 314 323 214 359 97 185 276 254 141 178 312 273 77 123 203 65 95 122 165 142 326 190 5 180 171 337 251 51 219 201 235 321 106 350 274 25 272 126 328 71 133 243 154 46 353 117 101 75 338 174 245 302 41 199 288 264 209 280 300 241 358 78 8 150 348 136 240 56 256 233 119 239 145 329 216 292 351 270 94 167 61 125 189 191 271 72 361 341 261 334 137 187 279 114 349 81 202 158 175 200 111 80 267 121 98 275 357 325 319 345 307 310 166 109 295 222 246 296 197 248 170 161 291 309 230 320 87 84 183 177 124 355 331 113 215 198 306 213 335 30 260 169 282 182 131 217 232 247 265 57 316 193 155 268 362 20 313 13 262 > 38 1 -0.57 10 0.14 12 -0.17 13 0.41 14 0.06 15 -0.29 16 0.03 17 0.44 18 -0.15 19 -0.15 2 -0.52 20 0.1 21 0.09 22 0.69 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 37 0.36 4 -0.9 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.66 7 0.91 8 0.27 > 6.8 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 16 18 19 24 25 26 rings 6 20 21 23 27 28 29 rings 6 4 8 10 12 13 15 rings 6 5 6 17 20 21 22 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 042B8BB000000001 > 80.9561 > 61.038 > 10076449 9 18412545432156564675 10391435 84 18342733052708590826 10462674 296 17483100940599689991 10554248 39 16443072682096831814 10669705 176 18411705366344152534 11204353 107 17917139628585467142 11315181 36 18113337518421846625 11719270 70 18271520910889619962 11756154 67 18196933491157782239 11973863 73 12391248050304912924 12082328 90 18411135814271486780 12373685 5 17821721724757238114 12821665 9 18335989735052821141 13668630 136 16343980308180018365 14118638 360 18202003188125740034 14347424 109 12613043808098040670 14461889 52 18273206492126479458 150020 25 18131631184373976820 15064986 266 18200324208522315745 15183329 4 18335422357204382392 15352257 5 12679459777466493332 15461852 350 18259991491936646538 16989713 51 18058724844305256383 17686467 74 17968376865743921596 21150785 3 18411980256571651540 21774942 28 17023459738392702836 21792961 116 17703795795759067630 23559900 14 18341322362643126193 24771293 8 18186809063292193292 2838139 119 15068621599788377927 3103668 31 17843958385146090502 335352 9 18412536601878280205 395649 100 18333730242778596515 4073 2 18337958895958933331 4325135 7 18411699894059737220 437795 51 17203599420304493960 45377200 153 15266767927345374638 5109719 28 17274526738074960384 70634741 139 18412827980205374561 9862886 166 18413670223049546531 > 559.27 26.97 2.68 1.29 30.02 0.44 -0.03 -3.65 6.57 -5.31 0.26 0.55 -0.02 1.04 > 1210.433 > 303.6 > 2 5 10 $$$$