66218142 -OEChem-05012417143D 26 25 0 1 0 0 0 0 0999 V2000 0.2669 0.4440 0.6530 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 1.1071 -0.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 0.7118 1.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 0.3334 -0.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 0.1119 -0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9927 0.5173 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6139 0.2604 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 -1.3685 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 -0.4266 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -2.3631 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 0.6723 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 0.7049 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 1.5529 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 -0.7534 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 0.9641 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.6878 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -1.4589 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -1.4766 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.2497 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.2784 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 -2.1119 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -2.3972 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -3.3696 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8451 0.9926 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 0.5550 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 1.4516 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 66218142 > 0.6 > 1 336 337 204 138 283 101 330 328 348 75 298 234 220 265 261 342 299 154 219 274 324 312 320 21 315 250 350 325 98 313 156 175 136 316 169 192 231 281 241 326 292 168 145 210 57 128 184 221 293 319 162 284 87 332 232 323 200 223 117 269 335 240 267 97 203 194 300 131 116 260 45 273 80 251 270 119 254 247 294 95 6 308 311 237 230 224 185 222 297 133 353 115 216 236 266 331 28 157 256 268 2 289 303 181 280 276 243 186 343 126 314 321 309 91 72 110 86 339 214 310 173 103 40 78 209 193 215 258 150 94 205 129 29 351 191 149 233 307 277 291 67 290 352 27 167 278 333 190 282 226 252 34 208 113 301 88 302 7 275 43 198 257 195 125 271 259 287 163 107 229 212 349 249 286 285 62 174 108 196 189 288 295 24 92 161 151 111 245 182 38 340 242 16 142 217 26 33 264 51 11 132 37 304 272 329 109 160 14 341 170 263 105 83 23 346 127 327 100 338 239 82 188 228 85 246 159 42 279 206 166 255 74 25 81 354 213 30 158 180 121 47 141 55 152 140 106 305 71 118 99 345 147 130 102 32 93 76 135 176 70 318 164 227 120 59 144 202 31 52 262 201 344 36 89 96 225 53 187 178 177 20 9 15 123 124 306 56 112 49 5 238 171 13 8 143 134 207 39 347 68 244 199 179 3 58 183 139 12 69 114 19 172 50 54 155 84 197 18 10 41 218 248 253 73 122 296 46 148 90 153 4 60 63 104 146 165 64 22 65 77 322 334 66 317 79 44 137 235 61 211 17 48 35 > 11 1 -0.46 11 0.66 2 -0.65 24 0.36 25 0.36 26 0.5 3 -0.57 4 -0.99 5 0.29 6 0.27 7 0.23 > 5 > 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 4 1 5 7 8 hydrophobe > 11 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03F2689E00000001 > 8.4639 > 35.587 > 124424 183 17561083592666751998 12716758 59 18060700597837902394 12932764 1 18186517735216847532 13296908 3 17632016454970958494 14325111 11 16226051080636513240 14993402 34 18335413574011885277 15310529 11 17458063755058539680 15775835 57 18186518808794874884 18186145 218 17489306334890938960 20201158 50 17132115732238492828 20279233 1 16917063387107418614 20645464 45 17917439725943748047 20645476 183 18261112988763688606 3248919 1 17917709128057669704 528862 383 18043800983923529595 53748568 43 18040435512254208106 74978 22 18411132580303686816 9939556 21 18187362181447632444 > 213.5 6.23 1.56 1.16 4.45 1.13 -0.16 -1.32 0.16 -1.48 -0.06 0.22 -0.04 -0.28 > 381 > 139.3 > 2 5 10 $$$$