53347995 -OEChem-04242408173D 67 70 0 1 0 0 0 0 0999 V2000 4.8247 -1.6557 -1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 1.9676 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -2.0603 0.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 0.8723 -0.6006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -1.9356 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 1.2837 -1.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 0.4446 -0.7775 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 2.5464 -1.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 2.5578 -1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 1.2552 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 2.7784 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3123 0.6742 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -3.2158 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 3.2081 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 1.1076 2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 2.6260 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 -3.4392 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -4.3667 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 0.0478 -1.7115 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7633 -3.9511 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -4.5082 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.2540 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 1.2814 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.7710 -2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 0.8337 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 1.2883 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 0.9064 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -0.4073 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3809 1.8493 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 -0.7782 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 1.4784 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8976 0.1647 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 -2.3704 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 0.8462 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8493 3.2811 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 3.1596 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -0.4192 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.9712 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -3.2734 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 4.3019 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 2.8784 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 0.6573 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 0.7308 3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 2.8976 3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 3.0675 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -4.2155 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -2.5417 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -4.2023 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -5.2891 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -0.2154 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -3.1331 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -4.7127 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -5.5497 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -3.9240 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -1.5456 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 1.7460 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 0.1867 -3.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 0.9375 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.2636 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -0.2575 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -1.1641 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2212 2.8805 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4525 2.2131 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9081 -0.0548 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4443 -3.4311 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1621 -2.2399 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7048 -1.8075 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 23 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 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 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 53347995 > 1.2 > 1 171 177 146 266 39 85 154 291 72 99 128 51 173 119 126 320 230 69 10 308 84 20 209 183 152 238 53 97 259 16 273 196 263 13 112 118 98 189 12 163 47 267 142 137 117 158 90 105 306 258 103 141 138 135 208 136 139 282 61 268 122 107 131 133 303 322 59 153 276 301 318 60 188 261 55 240 116 237 205 305 66 252 94 80 102 185 22 27 326 224 114 30 274 4 74 217 144 77 101 239 42 229 29 81 70 5 41 204 65 108 44 76 247 275 192 31 28 71 250 214 193 211 255 220 106 212 180 93 161 324 233 86 199 307 67 285 56 82 289 149 226 241 48 115 155 293 129 52 221 25 167 166 151 140 179 75 58 35 186 68 40 190 262 95 249 313 270 7 143 296 216 147 182 109 24 227 325 130 3 132 175 88 104 9 321 244 174 319 269 79 170 181 297 236 246 83 38 32 14 63 124 215 19 272 312 176 11 299 165 277 228 8 96 92 127 157 18 54 304 253 110 187 159 34 45 100 288 231 91 43 294 148 222 242 316 21 323 315 213 120 234 178 198 33 164 150 314 290 256 254 309 121 194 245 172 89 271 218 195 113 202 125 191 78 17 235 184 23 201 298 295 134 264 64 292 160 232 162 200 203 62 87 73 168 207 281 15 248 57 265 37 169 278 286 6 287 111 49 50 46 145 123 223 300 156 284 257 206 283 197 219 2 36 310 280 26 260 251 210 279 243 225 311 317 302 > 28 1 -0.57 10 0.3 13 0.3 19 0.36 2 -0.57 22 0.57 23 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 4 -0.66 5 -0.73 55 0.37 6 0.58 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.71 8 -0.42 9 -0.23 > 12.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 9 26 cation 5 13 17 18 20 21 rings 5 6 7 8 9 26 rings 6 10 11 12 14 15 16 rings 6 27 28 29 30 31 32 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E069B00000001 > 77.5368 > 45.672 > 10169797 241 18409170991409749818 11070050 100 18130210662416131208 11443803 9 17532670121089367260 117089 54 17552088298619557167 12342043 65 18270690748696137068 12596602 18 17704077326285237403 13150687 139 17533247295968698166 13533116 47 18339083666732189885 14068700 686 18335136488418326797 15347590 135 18129943506892190137 17909252 39 18267023860248060658 18681886 176 18041010565763385932 1979834 28 18334857225280655937 21315759 148 18412265051922254593 21716022 299 17906758924806910694 22149856 69 18336563680997895713 23559900 14 18115869590315445157 3178227 256 18271233951344453224 3552219 110 13972863602669348420 437795 51 18273498979478094404 5104073 3 18272938185466874225 5776283 40 18263664994803190444 653340 110 18052531359693566614 86090 222 18336554892624694747 > 631.63 16.6 5.37 2.16 34.79 6.71 0.65 -2.65 6.2 -5.32 1.2 -3.54 -1.02 4.21 > 1327.726 > 354.7 > 2 5 10 $$$$