59087978 -OEChem-05072402003D 46 47 0 0 0 0 0 0 0999 V2000 2.2617 4.1967 1.1310 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -2.9845 0.3884 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -3.6205 0.9868 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.2179 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 2.3802 -0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 -1.1491 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -0.1708 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 -2.1619 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -1.9645 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 -0.3610 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 0.7992 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -0.2553 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 1.6003 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 1.6847 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 0.6303 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 2.5471 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.2551 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 2.8728 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -0.0449 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -0.9284 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -0.3692 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -2.1363 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -1.5770 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -2.4605 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -1.6616 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -2.7963 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -2.8335 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 -2.5140 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4348 -1.3293 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 -2.6955 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 0.3074 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 0.2541 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -1.0382 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 0.8862 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.9898 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 2.4360 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 0.5518 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 3.5684 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 2.5569 1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 1.4381 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 1.4325 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 1.2317 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 2.8496 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -0.6991 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 0.3113 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8157 -1.8299 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 M END > 59087978 > 0.8 > 2 315 33 347 119 84 281 348 146 280 295 88 34 136 12 271 151 298 285 25 346 92 240 247 321 32 250 148 228 318 339 336 286 111 264 351 61 189 27 114 145 162 254 169 56 185 138 21 55 133 173 265 53 196 326 349 312 262 259 139 273 239 68 142 197 106 89 215 236 252 134 181 93 278 123 320 74 317 57 293 167 223 9 340 343 235 194 249 284 337 313 344 328 104 163 126 165 253 152 179 245 98 23 153 192 54 102 210 188 357 219 101 263 291 37 195 356 323 24 14 157 113 211 232 85 63 342 332 175 60 118 335 212 158 82 213 260 283 120 322 132 355 97 358 334 72 70 248 244 52 108 29 87 241 275 350 307 303 77 13 305 39 345 46 324 308 128 105 266 230 268 58 124 214 115 301 40 269 129 75 160 110 164 64 190 122 207 95 229 154 184 176 316 341 205 270 159 180 86 112 257 255 178 103 306 193 67 282 30 276 140 76 127 99 116 150 246 43 171 209 221 177 17 81 296 174 325 231 141 155 22 279 36 203 4 11 187 218 319 243 267 200 191 83 156 31 309 238 294 251 6 217 7 206 222 314 168 109 50 69 297 327 125 80 226 5 201 227 234 302 225 62 311 161 38 204 18 41 143 299 331 48 186 96 329 137 333 242 144 199 35 224 107 274 272 117 290 147 149 182 130 166 131 49 310 289 121 288 256 65 90 220 66 261 51 15 202 73 338 91 183 172 44 300 353 59 45 258 94 198 208 292 354 170 216 71 304 352 3 277 79 237 47 330 26 28 78 1 233 135 8 287 20 42 10 100 19 16 > 30 1 -0.38 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 0.44 18 0.5 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 0.19 3 -0.19 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 40 0.37 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.14 7 -0.14 > 7 > 6 1 1 acceptor 1 4 donor 1 5 donor 4 6 8 9 10 hydrophobe 6 19 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859C6A00000002 > 60.9923 > 30.486 > 10319688 67 17984691476129984296 11069576 57 18334303050283264878 11070050 100 17414422102938690224 114674 6 18266461086620666704 11552529 35 17690277106853046634 11991303 11 17469609972251353780 12166972 35 18040722424601694966 12553582 1 18125178055872351136 13533116 47 18341336699233267457 14117953 113 18055917585245482847 14429380 30 18263648372926839554 14910302 57 18114452444808723661 14931854 50 18334022665996138822 15110567 62 18337678615051416779 19026451 147 18411979161133516626 20028762 73 18343866593969376126 20567600 70 18410569587584988154 20775438 99 18049704498277265723 20775530 9 18116445743161584824 21315764 119 17749103371182950015 21703447 108 18201716305532860737 235170 7 17531521105019164413 23559900 14 18113900511161397781 345986 75 17846509144668434209 439807 62 18260552234293065779 463206 1 18339363079866304359 556388 4 18410577300945500356 59682541 52 18337092554686006919 6433294 58 18337957912353458519 6669772 16 18125718148352955056 7471813 234 18338233769834446074 88748 71 18335987475957681791 > 473.25 12.26 4.51 1.3 10.12 1.33 0.06 -8.58 1.6 -5.71 -1.54 0.37 0.08 -0.68 > 980.084 > 275.9 > 2 5 10 $$$$