71070391 -OEChem-04262406053D 82 85 0 1 0 0 0 0 0999 V2000 1.7587 -2.2098 0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -1.1839 -2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -2.9102 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 0.0957 -0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -1.8186 1.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -0.9176 2.4214 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -1.7605 -1.0773 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 1.1166 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -5.2689 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -0.0815 0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5549 0.9775 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 0.0741 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 1.7403 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 0.0032 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 0.8272 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -1.4656 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.5643 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 1.1105 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -0.4854 -0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6552 0.6811 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 2.3920 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 0.8581 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 -3.1290 2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 1.0920 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -2.8987 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 3.4212 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 1.8872 -3.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 -1.3889 2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 -0.5059 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 2.2228 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -4.1510 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 3.1687 -2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 0.4318 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 2.2149 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -4.5105 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -3.9583 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 3.2555 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 3.1920 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 4.2396 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 4.2065 1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 1.6939 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.5084 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 1.0372 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -0.7123 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 2.5291 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 2.2445 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 -0.9395 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 0.2717 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.0832 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 1.4235 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -0.4158 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 0.4304 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 1.5479 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 2.6098 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -0.1375 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -1.8373 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -3.7081 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 -3.6791 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -3.0157 3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 4.4180 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 1.6900 -4.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 -0.5717 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 -2.1935 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8998 -1.7801 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -1.2700 4.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 0.4121 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 -0.3031 4.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 3.9696 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 -0.4628 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 0.8545 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 -4.5807 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -3.7591 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -5.4710 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -3.6541 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 -3.1800 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 -4.8802 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 3.3067 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -5.4093 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -5.0525 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8406 3.1671 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 5.0398 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 4.9814 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 56 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 70 1 0 0 0 0 9 31 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 55 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 24 33 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 37 2 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 38 2 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 1 0 0 0 0 38 80 1 0 0 0 0 39 40 2 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 M END > 71070391 > 1.2 > 1 227 105 133 218 344 87 180 157 188 357 184 51 352 341 55 248 169 149 297 96 292 154 214 343 270 237 290 354 203 162 256 52 303 364 122 185 277 145 217 43 100 368 103 335 313 173 120 82 8 117 41 239 355 115 291 286 321 327 224 25 85 126 308 264 259 44 189 273 141 16 78 69 236 54 66 137 362 371 118 269 10 280 359 99 102 213 272 206 266 88 24 241 116 150 77 174 294 358 300 299 21 332 314 73 336 207 366 127 320 123 125 86 333 161 243 210 112 11 301 331 53 186 202 29 265 111 194 124 148 61 163 37 143 309 338 170 50 90 367 250 93 49 228 325 139 199 242 140 284 33 35 260 267 238 211 76 363 106 298 108 89 302 80 28 281 353 278 172 46 342 316 318 155 232 42 295 60 201 289 285 200 205 322 110 97 166 146 246 165 153 330 306 231 192 72 138 317 129 56 147 369 32 311 168 274 160 134 95 305 47 20 287 288 144 132 190 70 337 271 142 329 27 361 152 177 293 113 282 131 71 251 222 74 104 219 13 315 229 350 107 4 176 121 130 136 360 94 263 83 30 63 114 221 84 348 65 212 254 38 249 119 164 324 226 67 312 128 257 171 244 198 36 45 310 40 92 223 345 307 9 334 347 319 253 91 48 179 372 351 159 79 261 262 18 109 64 349 58 230 182 34 22 275 81 187 15 245 39 12 296 340 98 181 326 101 151 215 19 234 183 68 62 178 235 233 135 175 196 197 283 346 208 323 216 14 255 279 252 225 276 191 59 2 193 247 240 195 268 167 158 365 328 26 7 6 204 339 17 75 23 156 3 57 370 356 258 31 304 5 220 209 > 49 1 -0.57 10 0.06 12 0.3 14 0.14 15 0.3 16 0.57 17 0.57 18 -0.14 19 0.36 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 0.3 24 -0.18 25 0.57 26 -0.15 27 -0.15 28 0.27 29 0.27 3 -0.57 31 0.33 32 -0.15 33 -0.3 34 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 40 -0.15 5 -0.35 54 0.15 55 0.15 56 0.37 6 -0.55 60 0.15 61 0.15 68 0.15 69 0.15 7 -0.73 70 0.27 77 0.15 78 0.36 79 0.36 8 0.03 80 0.15 81 0.15 82 0.15 9 -0.99 > 13.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 31 35 36 hydrophobe 5 8 24 30 33 34 rings 6 18 21 22 26 27 32 rings 6 30 34 37 38 39 40 rings 6 4 10 11 12 13 15 rings > 40 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 043C72B700000001 > 123.6401 > 66.063 > 11049842 53 18127978511882899534 11445158 3 17898570869471093607 12788726 201 18266738163751624975 13540713 5 18187918534326252574 13726171 33 18128273352940525936 13782708 43 14924510702680406352 14347329 18 18130802134778243037 14790565 3 18269286659900739301 15001296 14 18268717271369952429 15021287 119 17604982629276757448 15131766 46 17531815795241746789 15238133 3 18272082747855226456 15328829 1 18334860464229777408 15351339 4 17688307206701597245 15444296 121 18343011173563445152 15968369 153 17630870794083195365 15968369 26 17986111812374686111 16991981 162 18269850838108870417 17809404 112 16343407492829045178 19319366 153 18186804673080742112 21033650 10 17976571569340492436 21120745 212 18123201361941573493 21796203 349 17169831068810555106 24771293 8 18041825321671015528 25147074 1 18187355575761856190 38570 142 18043275529414443364 4058900 60 17984163482376736065 50150288 127 18336563697624098011 508180 173 14762961640653452339 5912855 24 18042410290693018899 6058803 2 18261944232661196314 6700243 42 17700708516446068534 79837 15 18270673178818605707 > 775.69 14.43 6.43 3.17 1.7 4.18 0.47 -9.75 1.47 9.24 -0.33 -5.86 -0.31 -9.13 > 1652.885 > 429.2 > 2 5 10 $$$$