593524 -OEChem-10111910563D 55 54 0 1 0 0 0 0 0999 V2000 -0.3772 1.2476 -0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 0.0901 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1988 1.0407 0.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6417 1.1781 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 1.9193 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -1.3312 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 -0.2947 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 0.0503 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 1.7728 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -1.9067 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -0.1846 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 1.9417 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 1.3944 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 3.1095 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -3.2726 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.5336 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -3.8425 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -1.3785 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 0.3249 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 0.7813 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.9732 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 2.1603 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 2.2168 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 2.8536 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 -2.0176 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.3356 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -0.9033 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 -0.8635 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6106 -0.6760 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 -0.2875 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 1.1273 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 1.9686 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -2.0182 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.2152 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 0.2921 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 0.4560 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.4213 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 2.9752 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 1.9642 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1426 2.0987 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 1.2630 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 1.8392 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 3.8601 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 3.4949 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 3.0052 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -3.9709 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -3.1854 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -2.2093 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -1.9986 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6604 -3.9764 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -4.8175 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -3.1797 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -0.9498 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 -2.3534 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -0.7274 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 M END > 593524 > 1 > 1 73 156 168 53 82 84 262 274 227 113 134 308 83 48 147 109 287 25 139 237 18 217 323 110 265 303 219 29 253 153 249 187 56 128 245 226 108 120 165 118 45 103 67 39 135 300 302 214 177 273 233 264 126 123 121 189 263 133 203 278 116 200 279 186 62 5 179 271 40 157 248 35 87 311 320 191 163 174 31 206 60 257 154 146 224 172 169 142 325 75 91 183 36 52 34 242 301 68 209 305 7 69 185 130 94 246 98 164 316 238 79 275 9 291 322 328 171 100 132 3 208 138 6 223 281 99 290 155 33 255 221 284 241 173 77 74 57 268 54 92 327 314 20 304 16 283 119 38 202 234 182 43 220 188 306 124 15 144 326 193 44 112 17 161 59 117 104 261 41 318 131 292 122 162 89 289 159 47 81 243 194 225 158 259 201 299 150 136 51 317 230 298 247 111 310 270 294 50 329 22 148 61 321 4 250 296 215 28 319 65 88 11 286 295 46 285 309 149 288 198 30 199 143 236 297 266 49 64 196 204 58 101 72 93 102 272 129 228 282 70 167 19 170 211 145 66 256 216 76 166 260 175 21 55 85 205 10 80 212 254 213 293 160 280 63 178 244 14 267 140 27 137 324 180 312 95 42 239 152 235 8 32 181 37 125 276 97 190 313 106 26 240 96 277 195 197 252 107 13 114 115 71 258 90 315 78 23 184 269 127 231 251 307 151 210 229 192 12 232 141 207 218 86 222 176 2 105 24 > 4 1 -0.81 12 0.27 4 0.27 5 0.27 > 12 > 7 1 1 cation 1 13 hydrophobe 1 14 hydrophobe 1 17 hydrophobe 1 18 hydrophobe 5 2 6 8 10 15 hydrophobe 5 3 7 9 11 16 hydrophobe > 18 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00090E7400000001 > 17.3622 > 35.527 > 10366900 7 17697581540010588009 12507560 18 18059298634750298721 12633257 1 18122026992780358200 12788726 201 17984433945025560330 13533116 47 17916577769584835605 13544592 145 18341894077949149214 14178342 30 17901651980330530009 14251740 79 18050301267103564094 14251745 187 18336546135492007990 15375462 175 17969206868004698405 17804303 29 18343587313298304197 19930381 70 17413880825289946215 20832881 197 18128820746273695393 23175994 123 17846223202619617756 23557571 272 17830166170888600499 23559900 14 18201714076433764240 23598288 3 15865723489326173501 2748010 2 18191861447168424286 81228 2 17900247899940502843 9709674 26 18127964407146722607 9981440 41 17197668786942546089 > 365.45 7 4.05 2.07 0.49 2.61 -0.35 0.63 2.67 0.11 -2.66 1.54 -0.73 2.75 > 662.581 > 234.2 > 2 5 10 $$$$