71060522 -OEChem-05032419073D 81 85 0 1 0 0 0 0 0999 V2000 -6.2293 -4.7065 -1.4947 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 2.0967 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 1.1640 -1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 2.5628 1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 2.2097 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -0.3918 -0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 1.7396 -0.8158 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2698 -1.0118 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 5.0716 0.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 0.0499 0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9965 -0.0084 0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9687 -0.7503 2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -0.3814 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 1.2941 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 1.5658 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -0.8514 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -1.2777 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -1.2682 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 3.6421 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 0.4268 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 -2.3450 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8381 -1.3529 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 4.1242 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 4.0287 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 0.3896 -0.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8036 -0.6169 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 -3.5068 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -2.5146 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6988 -3.5915 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 -1.0338 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 2.7447 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 -2.2578 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 4.1134 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -0.2889 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -2.2185 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 4.6113 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 4.0505 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -3.3989 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 -3.2675 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -4.4560 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 -4.3892 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4328 0.1032 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 -0.3092 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -1.7731 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -1.4026 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 0.2718 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 1.2623 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 1.6217 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 0.1140 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -1.5702 2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -1.3478 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -2.2881 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 4.1194 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 -2.2916 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 -0.5529 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 5.2188 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 3.7902 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 3.7609 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 5.1181 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 3.6497 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 3.6311 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 0.1971 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -0.2101 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 -1.5128 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -4.3447 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 -2.5836 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 1.9743 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 0.6897 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -0.7047 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 4.5913 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 3.9923 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 5.6390 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 3.6494 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 3.4014 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 5.0423 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -3.4690 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 4.7576 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 5.1200 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 -3.2164 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 -5.3385 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 -5.2217 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 31 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 7 67 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 69 1 0 0 0 0 9 33 1 0 0 0 0 9 77 1 0 0 0 0 9 78 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 21 54 1 0 0 0 0 22 28 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 32 38 2 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 68 1 0 0 0 0 35 39 2 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 1 0 0 0 0 39 79 1 0 0 0 0 40 41 2 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 M END > 71060522 > 1.4 > 1 240 137 226 152 75 32 334 349 48 356 81 352 8 95 169 307 285 219 27 366 210 56 300 246 197 351 94 278 353 207 185 321 128 371 162 261 214 344 159 263 354 330 288 187 319 217 333 138 318 342 58 66 221 332 284 196 60 265 52 283 279 73 29 3 297 372 61 358 148 337 220 101 280 304 328 141 241 311 77 248 244 223 132 47 142 381 340 184 16 331 37 156 155 253 249 193 256 369 227 99 35 310 368 110 92 228 282 382 151 38 124 302 254 83 260 365 305 350 167 82 343 346 127 103 115 70 362 306 236 363 33 273 324 229 215 121 186 117 320 130 296 179 247 5 199 166 295 268 345 380 87 135 183 203 329 177 164 326 76 171 51 239 19 158 212 277 286 205 140 301 41 270 88 294 109 291 370 322 147 84 242 289 42 262 355 131 89 211 374 150 373 14 314 90 10 154 325 15 168 364 290 274 313 347 144 26 178 383 153 59 114 359 259 339 266 323 172 360 54 98 104 111 136 85 224 126 378 63 146 53 165 327 312 108 145 174 200 276 44 292 102 335 74 163 13 182 119 78 269 281 175 28 118 315 57 287 376 125 120 6 243 23 231 36 195 149 316 129 275 225 245 176 232 222 97 338 123 134 336 46 31 309 161 139 17 377 272 303 173 192 257 361 12 298 317 190 201 116 86 218 384 230 170 213 250 375 189 30 198 206 62 341 208 181 69 133 80 9 202 21 235 7 180 107 267 188 93 237 68 293 100 71 348 72 67 308 106 233 216 160 238 379 18 64 367 357 271 157 143 49 113 255 112 45 24 43 385 258 55 25 264 11 122 252 4 40 251 194 50 96 209 2 91 204 191 39 34 79 65 299 234 105 22 20 > 47 1 -0.19 10 0.06 11 0.14 13 0.3 14 0.3 15 0.57 17 0.3 18 -0.14 19 0.3 2 -0.57 20 0.57 21 -0.15 22 -0.15 25 0.36 26 0.18 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.18 31 0.57 33 0.33 34 -0.3 35 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.66 54 0.15 55 0.15 6 -0.66 65 0.15 66 0.15 67 0.37 68 0.15 69 0.27 7 -0.73 76 0.15 77 0.36 78 0.36 79 0.15 8 0.03 80 0.15 81 0.15 9 -0.99 > 10.6 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 19 23 24 hydrophobe 3 33 36 37 hydrophobe 5 5 10 11 14 15 rings 5 8 30 32 34 35 rings 6 18 21 22 27 28 29 rings 6 32 35 38 39 40 41 rings 6 6 10 12 13 16 17 rings > 41 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 043C4C2A00000001 > 96.4001 > 76.219 > 10622 236 18410006628731240495 11227688 84 18192713578193785819 11963148 33 17838891886708974367 12107698 1 18412267241896308157 1361 2 17479456089992454993 14068700 675 18342738498727076866 14150023 79 18121782992152900916 14347332 77 18411420613959527311 14394314 77 18264774264549066024 14784336 7 18335699425634526570 15361156 5 17752507373220713230 15911013 46 18261396692929048754 17492 89 18411418448947395817 18393751 57 17336164431298275233 19311894 1 18264487287128886009 19315092 285 18200600309867113538 19319366 153 17908983553924069404 21703447 108 18340764965638975472 23559900 14 18410568479378210305 249057 3 18266740174012012529 3388396 114 18193565690587376349 3504750 166 17904471914598682946 4015057 19 18186810175055538218 45266715 3 17969493999585642178 513532 50 17677882608214609394 57527295 17 18337408101121610284 6004065 56 18335979861661596594 6086070 43 18263347110708540781 6703917 75 10230881506182340730 9555976 147 17916873396035889666 > 793.97 15.92 7.82 1.65 3.34 4.08 0.08 -16.63 -1.8 1.21 -0.38 -1.03 -0.2 -3.93 > 1709.816 > 439.3 > 2 5 10 $$$$