74008 -OEChem-09042102053D 27 27 0 0 0 0 0 0 0999 V2000 -0.0356 0.0031 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -0.7168 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -2.0344 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -0.2318 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.4028 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 0.8320 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 -0.6501 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2665 0.2038 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -0.8090 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.0231 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 1.3133 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8933 1.4873 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.2229 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -0.8645 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8848 -0.8829 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 1.0430 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 1.0634 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 1.4713 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7543 1.4767 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -1.2746 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -1.2858 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -0.4153 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 -0.4245 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0357 0.9823 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 2.0883 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 2.4178 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.1575 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 M END > 74008 > 0.6 > 1 259 110 236 210 222 352 350 132 27 109 10 81 175 8 194 268 141 331 285 208 302 55 324 233 95 159 214 124 296 250 103 318 291 18 223 98 200 144 12 76 154 349 346 251 35 213 80 290 153 40 230 239 261 219 226 269 288 185 105 52 225 197 48 306 170 264 207 9 129 231 322 4 217 276 325 242 270 232 237 253 234 149 139 39 116 51 168 20 240 246 25 75 320 252 243 212 238 303 183 287 42 3 163 283 63 221 256 248 127 224 241 342 147 115 317 353 220 274 30 97 101 257 258 340 53 305 281 201 131 123 107 36 267 93 312 21 249 89 203 100 211 50 298 148 177 173 309 145 22 85 209 152 181 58 188 136 37 182 265 176 215 339 341 78 218 41 348 334 114 294 297 137 60 19 71 198 128 17 255 47 126 227 155 33 263 94 117 14 195 91 187 229 162 102 165 157 2 90 62 133 205 5 333 336 293 311 169 104 83 299 86 72 304 273 278 142 337 184 254 15 108 45 328 262 321 272 314 310 338 235 28 332 295 106 351 67 87 284 161 204 134 82 335 189 196 247 70 277 64 31 167 329 326 13 99 54 121 11 130 286 96 43 66 122 150 347 179 260 178 84 186 23 245 59 158 279 138 135 88 65 323 199 271 32 313 7 166 192 57 125 46 319 280 345 244 266 146 343 156 6 190 327 24 69 216 34 171 300 49 330 92 301 118 73 289 77 74 275 164 174 112 344 308 113 160 26 292 151 111 202 79 16 140 119 180 56 191 172 61 228 315 307 316 282 193 120 143 38 206 44 68 29 > 12 1 -0.43 10 0.05 11 -0.15 12 -0.15 13 -0.01 2 -0.28 25 0.15 26 0.15 27 0.15 3 -0.57 7 0.28 9 0.81 > 6 > 4 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 5 2 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001211800000001 > 6.0411 > 20.302 > 100836 57 18334581269226280820 10354089 29 18260268555206646640 11287383 113 18335142016394034379 114248 4 13614239287117599817 11471102 20 18412263926139195056 12815109 37 9079115557514219965 13081056 2 18408322172680022821 13167372 99 18270685251713238041 13533116 47 16950834809028397105 14123238 8 18040154016050398909 14251718 22 17989203772653665087 14252887 29 11674871174316774816 14455015 7 11167940294985874173 17834072 33 18201996655897032455 17834072 8 18201728344868503230 17834076 25 18342457041462712097 20279233 1 17822302262427435139 20645477 70 18200315416086379679 212847 35 18410293627325537192 21652331 79 18408884031912386349 23402539 116 18131062757783099165 23402655 69 18201719569612078708 23532345 1 18409453561739562675 3545911 37 18408888434295601447 4047638 21 18334859419924457162 42 15 8214144062426445121 42788 4 18410573985742346789 449060 50 18408324376414697727 449060 62 18412826876082034401 522135 26 18410856547213836614 > 249.93 12.25 1.36 0.59 15.07 0.19 0 -3.77 -0.15 -1.05 0 0.04 -0.02 0.01 > 499.271 > 149 > 2 5 10 $$$$