44142946 -OEChem-05062417083D 75 79 0 1 0 0 0 0 0999 V2000 3.1127 -2.7046 2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -2.5663 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -2.8364 -0.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.8602 1.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -3.1505 0.9772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9014 -3.6555 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -2.9940 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -2.9024 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 -4.1529 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 -2.4917 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 0.4309 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -0.2204 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -1.6752 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -1.0898 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -0.3040 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 1.9026 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 0.3932 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 0.0385 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -0.3720 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.7108 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 1.4521 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -0.8919 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 2.4016 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -0.6987 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 1.4185 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -1.0278 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 4.0182 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 1.4190 -2.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -1.5477 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 3.7087 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -0.7319 -3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0211 -1.6156 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 4.5170 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 0.3270 -3.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 1.9898 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 2.1236 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 3.2665 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 3.4000 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 3.9715 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -3.4421 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -4.7436 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -3.6163 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -2.0030 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -1.0553 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -4.4718 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -3.7376 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -5.0551 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -2.5972 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 -3.2184 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 0.3795 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 -0.2312 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 -0.9260 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.0273 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -0.1012 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -0.0197 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.1157 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 2.3594 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 2.3050 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 -0.8399 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.8312 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -1.5709 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 -1.0698 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 4.6490 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 2.2387 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 -1.9999 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 4.0984 3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 -1.5893 -3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9678 -2.1224 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 5.5352 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 0.2978 -4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 1.4496 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 1.6882 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 3.7113 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4869 3.9490 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 4.9654 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 14 18 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 26 1 0 0 0 0 19 56 1 0 0 0 0 20 27 1 0 0 0 0 20 57 1 0 0 0 0 21 28 1 0 0 0 0 21 58 1 0 0 0 0 22 29 2 0 0 0 0 22 59 1 0 0 0 0 23 30 2 0 0 0 0 23 60 1 0 0 0 0 24 31 2 0 0 0 0 24 61 1 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 32 2 0 0 0 0 26 62 1 0 0 0 0 27 33 2 0 0 0 0 27 63 1 0 0 0 0 28 34 2 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 44142946 > 1.2 > 1 151 187 208 261 268 192 136 225 166 353 121 41 330 10 122 279 204 175 173 79 339 287 89 184 132 260 242 355 237 139 267 348 263 281 24 74 182 178 191 229 42 134 270 75 230 197 257 292 338 68 159 98 156 149 113 324 243 284 176 215 40 140 340 295 78 65 274 307 16 317 70 64 57 352 73 137 227 171 363 93 367 335 326 97 183 13 128 46 28 241 48 349 217 221 312 311 157 258 306 301 253 76 90 195 107 271 302 368 66 342 47 224 9 104 143 71 82 347 49 127 282 129 72 200 322 117 87 256 193 162 158 135 233 213 323 54 240 364 291 259 5 92 83 155 331 319 152 298 255 145 232 167 142 12 327 198 219 334 86 52 288 226 21 164 314 118 305 207 344 294 33 351 278 329 293 27 299 273 133 262 169 222 116 332 58 194 106 181 189 303 296 111 45 320 248 163 96 210 231 108 249 309 67 51 34 103 289 165 308 235 69 6 36 345 286 59 209 247 276 337 124 174 14 275 220 131 362 130 138 236 365 154 50 94 119 280 265 356 126 168 196 245 32 321 216 123 81 39 190 44 318 180 185 361 55 77 170 150 239 285 25 105 110 101 91 246 366 328 214 147 19 125 316 223 115 56 60 304 85 341 272 264 172 26 7 336 88 203 141 205 234 61 148 30 53 202 15 297 211 114 153 2 254 212 199 269 250 160 251 300 218 109 252 238 206 31 3 333 37 188 161 186 179 357 102 29 43 95 201 120 266 346 20 313 8 17 22 343 283 315 84 277 228 35 359 177 144 244 23 18 38 112 62 99 100 325 63 310 146 4 11 80 360 350 290 354 358 > 57 1 -0.57 10 0.3 11 0.43 12 0.06 13 0.57 15 -0.14 16 -0.14 17 -0.14 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.73 44 0.37 5 0.36 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.57 > 11.8 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 5 6 7 8 rings 6 15 19 22 26 29 32 rings 6 16 20 23 27 30 33 rings 6 17 21 24 28 31 34 rings 6 25 35 36 37 38 39 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02A1916200000001 > 130.7245 > 40.599 > 10032420 55 18059008505615609752 10439779 11 18337662020010260586 10653451 467 17830740120728209355 11112241 14 18196083567544800255 11578080 2 18188198794244190909 12107698 1 18130793352155029158 12633257 1 17901947435473553938 133893 2 17024620857289783231 13617811 41 18265604562820669217 14068700 686 18409167731487016757 14279260 333 18201728345623273508 14394314 77 18269843163629825939 15082195 135 18196077864060573423 15274700 34 17244429930383177171 16112460 7 18335691764108728336 16992787 43 18339082713618579147 20764821 26 17970623000911922660 21860390 5 17839748063011622734 25265897 201 17411082555506837647 6086070 43 18046614621494494974 6371009 1 18337377293426457730 77296 10 18336264531835532237 > 780.9 12.11 6.27 2.4 3.87 2.32 -1.13 6.11 0.14 3.05 3.42 -0.45 -0.25 -1.27 > 1693.843 > 424.3 > 2 5 10 $$$$