44330014 -OEChem-05052421033D 65 68 0 1 0 0 0 0 0999 V2000 -0.7188 1.8720 -1.4041 P 0 0 2 0 0 0 0 0 0 0 0 0 0.5853 -3.3940 -0.7987 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -0.9788 0.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 2.2518 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 0.6303 -0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 1.2031 -2.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -1.2349 -1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -2.5446 -1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 2.6492 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7037 2.7451 -2.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 -0.5535 2.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 2.4667 1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 -4.6406 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -2.4706 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -3.7623 -2.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 0.5573 0.5989 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 0.2852 0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 -0.2264 2.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5910 1.3071 1.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0486 0.1123 2.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5858 0.1132 1.3217 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -0.0994 -1.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7525 -1.3788 -0.4054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7325 0.6799 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 0.7264 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9243 0.1613 -1.4028 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0975 0.3177 0.4657 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7671 0.9523 -2.0014 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6608 2.1855 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 0.3627 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -2.1576 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 1.0555 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 -0.8860 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 -0.0998 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 1.4107 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 0.9439 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5206 -1.0058 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 0.2486 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2275 0.1953 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -0.2921 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -2.0278 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 1.7627 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 0.3199 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.2564 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 0.3515 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 1.0203 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 1.0923 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 2.5971 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 2.8462 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 0.2580 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -0.6244 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -3.0460 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -1.5574 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 -1.5185 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 1.5654 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 -1.7283 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5190 1.3339 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 3.5187 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0675 -1.9135 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8731 0.4699 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1905 -0.3552 3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1079 -0.7353 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1089 0.9084 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -5.3433 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 -2.7183 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 7 54 1 0 0 0 0 8 31 1 0 0 0 0 9 58 1 0 0 0 0 11 34 2 0 0 0 0 12 35 2 0 0 0 0 13 64 1 0 0 0 0 14 65 1 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 16 34 1 0 0 0 0 17 27 1 0 0 0 0 17 33 1 0 0 0 0 17 35 1 0 0 0 0 18 34 1 0 0 0 0 18 38 2 0 0 0 0 19 35 1 0 0 0 0 19 39 2 0 0 0 0 20 38 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 39 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 31 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 36 2 0 0 0 0 32 55 1 0 0 0 0 33 37 2 0 0 0 0 33 56 1 0 0 0 0 36 38 1 0 0 0 0 36 57 1 0 0 0 0 37 39 1 0 0 0 0 37 59 1 0 0 0 0 M END > 44330014 > 1.2 > 1 90 280 14 261 81 259 32 305 65 70 176 89 122 169 345 324 299 93 202 315 69 312 311 6 197 46 218 214 37 76 83 109 134 100 230 129 132 193 107 213 285 75 61 152 314 266 126 199 264 268 188 184 316 341 298 163 51 2 342 168 196 309 24 269 242 334 159 98 224 47 27 102 15 245 301 322 45 217 95 39 326 203 77 131 183 86 260 226 58 236 135 271 181 80 281 143 56 72 310 189 200 137 111 340 160 33 88 333 304 223 212 96 296 329 133 34 289 119 92 275 43 4 233 295 22 232 127 234 192 332 18 300 40 55 273 144 182 30 335 54 148 246 267 167 283 110 290 52 257 112 282 87 318 151 21 206 158 287 28 277 67 288 209 210 175 319 10 85 227 344 231 49 120 229 338 3 130 166 286 186 330 91 279 237 11 63 343 249 79 291 7 62 207 251 53 141 66 258 59 149 244 26 145 139 154 12 221 255 328 99 278 124 262 191 219 211 41 302 284 71 38 20 174 162 29 317 252 297 150 23 270 36 239 185 35 320 170 5 101 238 155 220 74 42 235 136 263 250 106 153 97 294 105 253 308 195 336 68 156 146 19 292 228 339 265 57 247 84 172 243 164 321 118 187 125 64 240 205 31 17 272 115 180 331 44 215 337 194 60 25 161 78 147 303 173 114 117 307 274 177 48 116 171 123 157 276 113 190 327 222 201 13 9 165 16 293 103 8 204 241 179 256 306 121 198 108 94 178 138 225 216 254 73 313 140 128 104 248 208 82 50 323 142 325 > 50 1 1.51 10 -0.7 11 -0.57 12 -0.57 13 -0.77 14 -0.77 15 -0.7 16 -0.47 17 -0.47 18 -0.66 19 -0.66 2 1.51 20 -0.85 21 -0.85 22 0.28 23 0.28 25 0.3 26 0.28 27 0.58 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 -0.04 33 -0.04 34 0.84 35 0.84 36 -0.14 37 -0.14 38 0.49 39 0.49 4 -0.56 5 -0.55 54 0.4 55 0.15 56 0.15 57 0.15 58 0.5 59 0.15 6 -0.55 60 0.4 61 0.4 62 0.4 63 0.4 64 0.5 65 0.5 7 -0.68 8 -0.55 9 -0.77 > 12 > 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 18 donor 1 19 donor 1 20 donor 1 21 donor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 4 2 13 14 15 anion 5 3 22 23 24 27 rings 5 4 25 26 28 29 rings 6 16 18 32 34 36 38 rings 6 17 19 33 35 37 39 rings > 39 > 5 > 1 > 0 > 0 > 0 > 1 > 9 > 02A46C1E00000001 > 57.2879 > 101.65 > 10 15 16988847172543230749 10190108 129 17821722816037633458 10305334 12 17822293526306427819 10939801 23 18115029722878714820 11456790 92 18260557731978065697 12422481 6 18114740438933554221 12633257 1 18341890853088379076 13673619 4 14345790561002300022 14675020 138 18411991251703909687 14705955 166 17846497002627551304 14747282 305 18266165155222446002 15297060 5 18272359889437133530 15320294 125 18040710390277502294 15347590 135 18202283576133262752 15684393 108 16081088182813915690 16110190 28 18187639258952617580 16728300 4 17459449088486571258 16994733 274 16630525133364961059 1979834 28 18410018697467555431 20105231 36 17895191066440956794 20511986 3 17775004549371231181 20554085 129 17917996083038292146 21033648 29 17561075939346436092 21403212 168 18335141990866940493 21781055 127 18200052680595254956 24771293 8 18413387636261823143 25269216 80 15482373345075882831 4093350 32 17060345089424323246 439807 62 16950282918473805080 5372103 7 15626219152449583426 5385378 56 18342737378210500366 54039377 194 16805318869541599400 6058803 2 17684656815196064310 6176135 31 18410858784907739366 > 704.11 24.45 3.35 2.22 9.68 3.55 0.12 -7.15 22.15 0.46 -1.51 -2.7 -0.34 -0.98 > 1463.809 > 401.8 > 2 5 10 $$$$