107938 -OEChem-10012102063D 46 47 0 1 0 0 0 0 0999 V2000 -2.9715 -1.7157 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.3740 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 0.2758 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 0.9797 2.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -0.1381 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.6684 0.9470 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2967 -0.0261 0.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7142 -1.4733 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6502 -0.2657 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -1.6346 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 0.8038 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 1.8833 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 1.8719 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 0.4618 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 0.0067 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0264 -1.4244 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 1.1304 1.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7783 0.0638 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -2.5074 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -1.8766 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.5422 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -0.0166 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -2.1933 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -0.2011 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -0.0898 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 -1.8417 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 -2.4254 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 2.7670 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 1.9291 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 2.6428 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.2348 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -0.4918 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -1.9455 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -1.3984 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 1.0370 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -2.6070 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -3.4817 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -2.3022 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -2.8413 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -2.0013 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.1654 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 3.2823 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 2.7338 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 2.7255 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.3041 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 1.6603 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 33 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 45 1 0 0 0 0 4 17 1 0 0 0 0 4 46 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 107938 > 0.8 > 1 298 17 112 221 351 206 23 58 349 284 232 322 110 37 297 324 96 352 224 122 213 347 279 118 50 277 290 243 253 272 135 332 303 345 106 269 288 163 239 227 281 264 217 283 146 280 41 12 38 327 263 247 44 331 287 157 100 92 54 305 81 340 233 191 86 212 195 257 309 127 262 218 254 198 291 143 8 193 80 266 300 330 78 219 192 147 223 188 47 323 295 310 74 326 225 144 301 341 184 20 190 105 33 22 299 197 158 108 51 346 235 302 209 123 79 14 13 48 111 131 344 311 251 242 91 270 156 166 258 67 133 271 228 216 179 207 101 27 244 196 316 69 49 308 236 93 174 181 294 255 152 210 175 317 230 268 164 167 137 26 202 199 7 350 4 98 172 273 265 84 125 165 134 336 319 289 116 153 39 45 142 186 28 274 2 94 307 77 141 72 185 183 241 259 325 267 6 292 256 214 275 62 109 43 312 42 315 83 18 148 117 97 136 31 145 88 35 296 36 187 229 55 30 189 176 121 205 115 99 150 52 87 170 68 25 73 318 151 63 329 220 119 124 173 169 29 71 76 9 339 204 248 82 328 215 102 201 161 234 57 334 103 160 171 342 132 320 10 59 306 245 314 56 149 126 321 104 3 203 211 139 129 24 222 286 90 114 168 85 66 177 21 138 70 64 46 246 61 278 159 208 155 348 19 178 162 65 293 282 333 60 231 261 337 194 53 130 200 154 140 335 276 32 343 5 180 249 75 285 11 338 252 226 238 34 128 113 40 304 237 95 250 16 260 240 15 120 89 107 313 182 > 20 1 -0.68 11 -0.28 12 0.41 13 -0.29 14 0.42 15 0.34 17 0.28 18 0.66 2 -0.43 3 -0.68 30 0.15 33 0.4 4 -0.68 45 0.4 46 0.4 5 -0.57 6 -0.81 7 0.41 8 0.28 9 0.27 > 6.8 > 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 3 16 19 20 hydrophobe 5 6 7 11 12 13 rings 5 6 7 8 9 10 rings > 21 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A5A200000001 > 44.5743 > 56.165 > 10366900 7 18262798591665405176 11552529 35 17988644150904668407 11578080 2 17024012934523283941 12363563 72 15213288733884556724 12553582 1 17895484729679687095 12633257 1 17988936535045355811 13224815 77 17748823042287390519 13533116 47 18339076000242219463 13583140 156 18340194233115324989 14081887 123 18410288151094282121 14178342 30 17677318420935891472 14223421 5 18409162233696223248 14289901 80 18341889740122039561 14866123 147 16251949737584370938 17349148 13 17168137987832451955 17804303 29 18263370183177513007 1813 80 16515692151944943671 18186145 218 18060701693144123108 18981168 100 15482095202049696782 20442098 301 18040434352169848575 20681677 76 18342727550966442757 21065199 12 18411981360188193369 21503847 285 17775010102526703976 21756936 100 17766266953973237464 21864079 5 16200152118372003417 2255824 54 17170138050833320989 22646028 28 17458067083811044955 23559900 14 18334018263295931565 2838139 119 14187866723148704984 7097593 13 18412820274627623220 9709674 26 18186811287341083387 9882013 296 18129659854081962957 > 397.84 9.11 2.44 1.56 2.85 0.22 -0.15 0.96 2.29 -0.51 0.32 -0.89 -0.07 0.76 > 816.449 > 230.7 > 2 5 10 $$$$