66904714 -OEChem-04192408393D 52 56 0 0 0 0 0 0 0999 V2000 -1.9807 -0.2057 0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -0.0187 0.6788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 2.0787 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.1868 0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 -0.1185 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -0.6536 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 -0.5287 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.9541 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -1.2251 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 -1.4093 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 0.5814 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -2.0444 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9599 -1.6481 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 1.9168 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -2.4746 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5461 -2.2739 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 2.6469 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.7769 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 2.5214 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1855 3.9868 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7906 -1.1821 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 3.8620 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 4.5953 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -1.5144 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 -1.3384 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -2.4086 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.2143 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 0.0327 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 -0.9732 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -0.0445 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -1.6906 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 -0.9548 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 0.5286 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -1.8354 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 -0.3264 -1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 -2.2036 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5498 -1.4936 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 -2.9629 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 -2.6035 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 1.9738 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 4.5828 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 0.7933 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -1.8388 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -1.3847 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 4.3328 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -0.8721 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -2.5444 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 5.6424 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 -3.3725 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -3.0281 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 1.0190 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5683 -0.7989 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 4 42 1 0 0 0 0 5 25 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 66904714 > 0.8 > 1 47 165 198 172 88 261 195 38 328 125 209 266 349 240 338 337 300 259 216 171 201 70 340 244 288 89 148 138 109 213 108 249 237 243 11 320 139 57 248 256 90 35 246 192 298 146 279 224 225 207 101 303 304 326 69 289 185 208 339 329 122 286 220 310 269 231 85 215 330 191 118 173 238 197 23 236 116 324 309 302 91 164 72 180 6 232 92 155 62 205 181 104 2 307 292 287 42 290 48 119 99 79 305 54 226 159 217 200 239 141 67 252 21 301 151 321 211 127 245 188 186 203 22 260 254 10 55 162 150 115 130 344 20 221 39 158 351 111 228 149 73 348 66 78 331 177 346 319 295 8 219 276 81 296 210 52 45 334 120 342 294 229 136 60 277 95 40 282 29 44 167 194 190 280 316 312 137 76 132 142 318 133 32 281 255 242 30 161 267 291 166 272 169 147 268 314 63 274 13 110 176 230 157 332 98 336 271 36 80 16 75 343 235 189 46 174 187 325 308 223 93 77 315 275 49 222 97 270 9 82 51 263 202 335 154 134 86 19 214 24 168 84 293 306 126 34 327 278 25 59 156 18 113 65 153 170 140 163 297 103 28 345 26 50 196 347 212 53 117 160 123 273 68 43 64 114 100 15 233 27 193 241 311 129 227 323 183 112 341 285 283 258 144 14 247 284 253 178 250 257 313 143 179 131 31 145 41 234 206 17 128 4 106 317 333 3 175 199 152 96 218 322 87 124 7 262 61 350 105 251 83 94 102 33 299 37 135 5 56 184 107 182 12 58 264 74 265 71 204 121 > 41 1 -0.84 10 -0.14 11 0.41 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 0.31 18 0.72 19 -0.15 2 -0.62 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 0.14 25 0.17 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.62 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.4 45 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 0.37 7 0.14 8 0.51 9 -0.14 > 5.8 > 8 1 4 donor 1 5 acceptor 4 2 3 4 18 cation 6 1 6 7 8 9 10 rings 6 14 17 19 20 22 23 rings 6 2 3 11 14 17 18 rings 6 5 25 26 27 28 29 rings 6 9 10 12 13 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03FCE28A00000001 > 105.3223 > 40.652 > 10319926 262 15482405204405175915 10411042 1 18335977636345927401 10692045 39 9295023349263484404 10693767 8 18268991071181030606 11331351 85 18202009832762361969 11497681 19 18131071571762820046 11991303 11 17755008710222716397 12422481 6 17561079215689117007 12516196 113 18335415802730737666 12788726 201 18186795842659695546 13009979 54 18130511950377418227 13540713 4 18198600212808213960 13540713 5 17679010501218152746 13673619 4 17988925565952121954 13690498 29 18411420566661542238 13782708 43 17917425406892574330 13911987 19 17822012016484629698 14114206 34 17530962441385582113 14117953 113 18343576344585067247 14251764 30 17703513216669884890 14347332 77 18410292484911462396 14556957 393 17968673652320929684 14767858 380 18113343024754562334 14840074 17 18272374178571748350 15198563 99 18335419024072618653 15361156 5 18262814977018542824 16087824 20 18191302677511321437 16994733 274 14345782826167354239 1813 80 18341336664382678397 18222031 100 18411692218647497242 19301676 85 16684013856884779438 21120745 212 18334861567250648732 21424621 283 7997975677964085934 21641784 216 17822013073573442692 21703447 108 18337383946389503088 22122407 14 13262981627893046438 23522609 53 17914086233139494640 23536364 44 18114446895594653301 23559900 14 17168420592791775643 24771750 20 17032205562690969245 255183 451 18266737068808881599 2838139 119 12251898205089105246 437815 12 18335136527362571919 44062 13 18195245508489423798 497634 4 17917438583946749336 513202 73 18341050701144642214 57527295 17 17677031496489896299 5969126 39 18409446968869778660 6058803 2 17680986293812180576 613672 6 18189043355948131523 6700243 42 17842868571738383708 6898599 12 17971473996931931068 70251023 43 18411133679535766088 7237137 82 18113898204542485324 > 571.9 17.1 4.69 1.56 16.61 6.94 0.03 -20.58 -5.63 -3.21 -1.93 -0.1 -0.97 -0.27 > 1261.792 > 299 > 2 5 10 $$$$