13932171 -OEChem-10111913583D 46 45 0 0 0 0 0 0 0999 V2000 -4.6405 1.2626 -0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9437 -0.4490 0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.0197 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -3.3534 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -1.5893 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 2.9043 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -3.8331 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 3.0732 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 2.4971 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 3.4713 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -0.2802 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -2.8863 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 1.1544 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 -1.3722 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -2.3172 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 3.6296 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -0.0333 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 0.1412 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -1.2340 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 -2.1155 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -3.2595 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -4.1216 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -1.4832 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -2.3789 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 2.1632 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 3.8520 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 -3.9905 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -4.8078 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9996 2.1357 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 3.8320 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 2.4833 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 3.2490 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 2.7125 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 4.4155 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.3968 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.5181 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -2.6682 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 1.1650 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 -1.7964 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -1.2603 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.5480 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 3.9161 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 4.4042 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2987 2.6914 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -0.0390 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 1.5302 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 46 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 M END > 13932171 > 1 > 3 42 210 306 95 49 190 119 80 12 186 319 139 152 277 286 11 303 72 317 67 58 120 288 5 318 111 143 188 79 309 16 315 23 222 242 201 283 55 335 266 75 307 17 284 225 343 81 289 87 313 178 97 329 218 125 321 28 337 115 103 211 22 164 268 59 292 235 135 156 33 136 122 74 224 145 19 185 83 91 264 246 27 126 271 339 104 275 151 195 189 274 328 102 133 301 254 64 299 261 304 230 36 243 116 348 214 338 331 181 121 160 142 203 101 295 172 197 1 98 166 182 179 180 342 141 173 128 69 10 340 30 232 220 194 256 138 204 100 345 231 234 285 15 112 263 105 168 208 56 154 191 196 330 47 316 129 282 174 250 113 269 175 2 52 349 124 184 117 43 287 290 298 237 241 273 161 192 259 314 44 213 108 34 296 267 207 70 57 60 324 326 216 146 227 41 333 50 90 37 155 96 187 209 272 84 240 327 215 202 334 159 236 99 219 270 21 323 35 132 46 332 223 257 93 193 247 147 148 38 262 137 85 206 76 158 297 88 248 6 171 344 107 77 14 26 238 199 217 229 325 253 322 255 68 31 153 320 251 40 118 162 20 226 176 280 205 228 94 65 63 157 291 165 281 183 312 302 53 310 29 341 221 114 140 8 86 149 233 278 92 346 32 144 48 62 82 169 106 347 258 45 252 276 308 13 265 167 260 24 200 305 9 249 212 170 163 109 130 61 245 110 279 78 4 51 336 311 198 131 39 18 54 89 25 244 239 150 293 73 127 66 7 123 294 177 300 71 134 > 16 1 -0.65 11 0.06 12 -0.29 13 -0.29 14 0.28 15 -0.29 17 -0.29 18 0.66 2 -0.57 37 0.15 38 0.15 41 0.15 45 0.15 46 0.5 7 0.14 9 0.14 > 12 > 7 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 3 5 11 hydrophobe 3 4 7 12 hydrophobe 5 6 8 9 10 13 hydrophobe > 18 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00D4968B00000003 > 1.7322 > 35.581 > 10429389 16 15598117060841703060 10708813 3 17980769237777441944 12038231 1 17689716355268694380 13122387 1 17762336912181966224 13422730 73 17542167637250485919 14251757 17 17970331638583432733 14428016 6 18191840428447401997 14466204 15 17546157971855661920 14940714 1 9264184255052685468 15322535 138 17546997989200002897 15322687 12 18338513165809361923 16760501 71 18194973946556124305 17093844 170 18412254056726680160 17977149 70 15022756979627629517 19930381 70 18409728456815839171 20398071 114 17906167713071595764 20621476 13 18410008840485656910 3014063 31 18339078172967858348 6433294 58 18410571807788376100 > 358.69 8.33 6.35 0.9 6.71 0.96 -0.09 1.1 1.22 -2.18 -1.26 0.21 0.5 -0.55 > 663.978 > 224.4 > 2 5 10 $$$$