21158474 -OEChem-04232423153D 55 54 0 1 0 0 0 0 0999 V2000 -0.6708 2.7749 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 3.3564 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 3.5632 1.6961 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3020 2.8926 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 -1.1767 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -2.2507 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 0.0353 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -1.7992 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -0.3377 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 1.7029 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 0.4057 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.5000 -0.7559 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1286 -2.9186 2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 0.2133 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -1.1994 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.8438 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 1.2669 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -2.3191 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -0.2960 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -2.9607 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -3.0977 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 -2.0223 -2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 -0.8906 -2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 2.7139 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -0.8212 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -1.6525 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8735 -3.0780 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -2.6708 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 0.6786 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 0.6090 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -1.3718 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -1.0050 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -1.2426 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 2.3489 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 2.2505 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 0.0639 -2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 0.9144 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 -2.5386 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -3.7189 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -3.3476 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.2499 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 0.4549 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -1.2125 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -1.4113 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 1.3565 -2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 1.2411 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 1.0156 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -2.4896 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 -2.6970 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 -3.9510 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -0.7894 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -3.8550 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -2.3211 -3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -0.3541 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 4.0530 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 55 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 2 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M CHG 1 3 -1 M END > 21158474 > 1.4 > 1 103 119 218 192 297 73 174 286 127 158 312 254 113 105 140 316 305 61 184 271 208 63 149 280 348 18 100 272 101 135 188 93 6 166 266 236 284 107 308 317 123 3 342 252 321 232 169 331 125 143 16 155 248 263 194 249 199 173 117 198 256 320 347 34 195 121 230 69 215 255 48 162 66 223 346 304 193 82 163 120 102 244 298 327 23 106 246 112 116 336 186 333 214 45 295 253 77 109 330 261 233 172 179 62 41 83 269 60 237 80 240 76 152 257 289 14 319 42 40 224 8 260 290 203 337 170 227 275 122 108 21 53 157 70 281 75 292 251 38 241 314 85 47 228 126 332 301 299 196 50 201 130 79 344 46 247 99 176 55 151 270 277 164 98 313 74 243 26 245 300 58 282 68 56 43 191 310 28 278 287 132 182 167 250 276 37 90 345 129 115 334 141 52 225 49 242 294 136 51 147 279 209 128 262 59 220 264 110 25 326 156 190 216 238 159 268 177 92 78 202 15 231 81 328 33 134 339 315 180 86 197 324 114 9 35 32 229 340 137 57 160 146 213 291 187 335 111 311 65 322 96 204 175 234 306 104 258 211 118 267 226 54 189 94 124 329 178 307 150 154 343 5 222 71 273 259 349 235 44 183 2 221 338 239 30 303 288 72 207 165 64 318 325 181 285 95 274 27 29 19 217 84 205 210 296 22 97 185 17 212 31 39 200 20 88 139 11 206 302 309 131 24 142 283 87 138 171 91 13 67 265 4 323 144 168 133 148 7 219 89 145 12 161 153 36 293 341 10 > 28 1 -0.28 10 0.14 11 -0.29 12 0.42 15 0.14 16 -0.29 17 -0.11 18 -0.29 19 -0.15 2 -0.4 20 0.28 21 -0.29 22 -0.29 23 -0.15 24 0.91 3 -0.9 33 0.15 36 0.15 4 -0.9 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 7 0.14 9 -0.29 > 15 > 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 14 15 17 18 hydrophobe 5 5 6 7 8 9 hydrophobe > 24 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 0142DA4A00000001 > 17.2786 > 30.502 > 10366900 7 18410572864344673198 11244481 83 18410019835976474522 12100795 323 18193271025428275106 12293681 4 17836080079347510034 12633257 1 18272079491985465098 14020679 6 17909560454047760617 14363568 33 18202275901881064712 161222 10 16008744761968843409 20397935 3 18114476573454918334 20765182 20 18341621454958129611 23559900 14 18114187414670582191 35225 105 17679832995381171450 > 470.43 8.16 4.61 2.52 4.19 1.86 0.49 -2.99 -1.91 -2.85 -1.9 0.05 -0.77 3.35 > 892.087 > 288 > 2 5 10 $$$$