15840278 -OEChem-09042104193D 30 29 0 1 0 0 0 0 0999 V2000 0.3000 -1.7142 1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -1.1494 1.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.5954 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 -0.6497 0.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2756 0.4397 0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2467 0.5890 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 -0.4509 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 1.7663 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.0879 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 1.7041 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 0.0340 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -1.0764 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 1.4311 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 0.8947 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 -0.9688 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 -0.3124 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 1.0240 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 1.6733 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 2.5711 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 2.0729 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -0.5243 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -0.8977 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 0.6280 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 2.1868 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 2.4687 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 1.3154 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.6880 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -2.5234 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 -1.3125 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -1.7646 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 28 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 M END > 15840278 > 0.6 > 6 227 267 176 149 223 144 181 309 237 320 235 232 73 310 90 292 126 150 117 263 276 115 138 3 289 132 265 243 174 190 137 2 193 11 86 66 273 270 124 266 335 200 236 79 271 241 206 307 210 175 248 201 306 285 252 24 337 255 192 38 128 242 239 22 74 148 299 301 172 69 280 9 103 269 315 188 154 131 219 80 85 76 308 19 158 108 204 92 47 41 296 185 326 94 312 39 116 186 282 250 319 147 264 54 247 27 84 251 162 26 18 145 202 244 213 283 161 233 275 10 205 218 336 316 203 65 20 196 226 221 72 291 211 142 134 118 151 245 298 101 107 332 139 260 140 294 184 153 268 166 277 180 13 258 302 155 164 325 89 63 78 42 297 216 97 274 208 157 209 207 327 191 95 323 5 125 4 67 105 194 178 331 238 322 290 199 30 295 284 14 160 288 278 256 100 106 135 51 59 102 122 182 333 321 152 36 111 15 7 110 71 57 104 49 246 60 136 120 46 109 240 257 179 169 195 197 119 230 305 98 143 212 234 334 123 183 168 281 17 215 300 314 293 43 82 262 177 222 173 317 37 254 141 167 329 146 171 170 253 75 70 313 45 21 93 32 198 156 64 324 114 68 249 48 53 87 31 163 33 12 311 225 304 165 34 220 129 23 61 44 214 189 83 112 224 77 91 133 229 35 261 52 318 1 287 130 40 29 259 228 303 55 99 217 330 56 272 25 286 50 127 28 187 88 16 121 328 62 81 279 159 58 96 231 8 113 > 12 1 -0.68 11 -0.29 12 -0.3 2 -0.57 27 0.15 28 0.4 29 0.15 30 0.15 4 0.34 5 0.14 6 0.06 7 0.45 > 5 > 6 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 6 9 10 hydrophobe > 12 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 00F1B41600000006 > 12.1264 > 30.456 > 11137873 295 17631465483175079918 12716758 59 18408328799661430346 12932764 1 18335145318701918458 13380535 21 17968106257097520339 13705890 14 16988553615506583212 13764800 53 18041007232483466337 14390081 3 18335975419942381417 15775835 57 16081090389503758420 17834072 14 18201719506042202442 18186145 218 18334859402723644860 20112054 60 18334292114726738529 20201158 50 18201443571320024662 20279233 1 18341047505867698086 20361792 2 12823290225904624889 20645464 45 18336541732939494288 20645477 70 17775286045253066078 20653085 51 18202284676003235385 20671657 1 18116421549384356171 20671657 53 17274553022894989940 20711983 171 16008746913757851694 20715346 28 18337677528398148256 21028194 46 17821717334614533617 21501925 9 9799107653029749509 21947302 44 18341606062191141776 22096605 113 17774147050065108768 22802520 49 18341903965111804504 22959321 28 15285648655076148645 23532345 88 17846494846685291268 23557571 272 18119248608348066306 23559900 14 18335991892181237310 2748010 2 18262801885868436816 3248919 1 18335980951828694596 6049 1 18337404836555828416 8030462 33 18334849485717842447 81228 2 17681283470345806723 93112 12 17917990546841161701 > 235.22 6.2 1.64 1.28 0.37 0.5 -0.08 0.61 -2.24 0.6 0.2 -0.34 -0.47 0.72 > 439.155 > 148.3 > 2 5 10 $$$$