442911 -OEChem-04242423353D 56 56 0 1 0 0 0 0 0999 V2000 -0.4825 -2.8612 1.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 -2.7781 0.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 1.9744 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 -0.6799 1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 3.0156 1.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -1.8498 0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3361 -1.6067 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -2.3067 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.6021 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -0.3745 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 0.7324 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 0.8040 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 1.7638 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 1.9358 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 3.0076 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 -0.1056 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -2.6571 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 3.3725 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 2.7827 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -0.1465 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -2.1382 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 0.5079 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -2.5342 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.0833 -2.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 0.4259 -2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8310 1.4012 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.5676 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 -3.2269 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 1.5412 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 0.9214 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 3.8526 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 0.8335 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -0.8713 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3799 -3.4410 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 -2.6217 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3061 2.5370 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 4.2257 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 3.6577 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 2.5379 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 1.9599 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 3.6832 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.8083 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.5693 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 2.7070 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 -1.6758 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 -2.9081 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7016 -3.3238 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -0.4730 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 -0.3772 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -1.5446 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 0.0187 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -0.2208 -3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 1.4197 -2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 2.4516 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9035 1.2120 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 1.2504 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 35 1 0 0 0 0 2 7 1 0 0 0 0 2 43 1 0 0 0 0 3 12 1 0 0 0 0 3 44 1 0 0 0 0 4 9 2 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 442911 > 0.8 > 1 99 32 114 139 325 234 266 132 286 338 229 86 257 119 148 263 339 337 326 34 205 174 208 294 324 170 261 210 314 260 17 281 125 268 220 70 254 298 82 163 159 340 88 97 238 200 115 319 330 217 289 262 272 350 224 184 87 84 171 322 328 334 247 271 258 214 93 233 335 151 304 169 296 75 177 46 284 74 79 215 165 249 103 310 56 297 28 143 68 219 3 280 292 137 290 108 213 78 164 348 336 118 253 243 33 228 342 197 276 227 47 291 318 235 166 270 256 124 176 216 241 274 102 187 309 105 140 211 185 153 131 112 145 100 259 179 43 346 250 138 173 209 299 49 120 11 92 231 329 347 158 57 242 288 117 111 305 52 293 190 71 332 106 207 237 255 189 341 90 147 323 204 199 343 252 94 89 285 191 303 9 67 218 144 172 77 232 53 306 311 273 168 37 302 15 27 186 269 321 244 59 160 136 283 141 316 313 317 12 83 183 16 13 230 98 223 63 2 349 62 225 194 333 192 345 178 38 301 239 121 282 157 58 308 128 30 188 331 127 152 201 240 295 193 95 76 287 60 236 40 122 181 307 312 150 24 8 48 54 344 26 206 156 123 10 300 116 195 279 64 81 14 91 31 275 251 44 134 69 264 221 315 154 180 66 327 20 222 245 21 248 267 129 155 29 113 61 203 101 107 133 126 4 196 109 55 135 85 167 162 146 182 6 149 42 96 320 202 212 65 41 22 110 265 73 278 72 246 277 226 5 45 51 198 142 35 80 130 175 7 36 23 104 50 25 39 161 19 18 > 28 1 -0.68 10 -0.14 11 0.03 12 0.08 13 0.06 14 0.49 16 0.28 17 -0.29 2 -0.53 20 -0.29 21 -0.28 22 -0.28 23 0.14 24 0.14 25 0.14 26 0.14 3 -0.53 34 0.15 35 0.4 4 -0.57 42 0.15 43 0.45 44 0.45 5 -0.57 6 0.48 7 -0.06 8 0.14 9 0.49 > 7.2 > 10 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 15 18 19 hydrophobe 3 21 23 24 hydrophobe 3 22 25 26 hydrophobe 6 6 7 9 10 11 12 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 19 > 0006C21F00000001 > 49.9577 > 50.759 > 104564 63 18270384067068009967 10759866 29 18191861232910488011 10871710 139 18334863835061205781 12035759 4 18338228370865421634 12788726 201 18337663213151234418 13383661 66 16414333741110457751 13994607 96 18114191830197609653 14251757 5 18341894134026648983 15210252 30 17826210055506826077 15295992 7 13768481050779791158 16752209 62 18410290350402465306 17357779 13 18058447780433524566 17492 54 18337376146855078661 17980427 26 16951967232753250283 20871999 31 18413106190869634292 21344244 181 17631737054284104623 21641784 216 18334008427899828405 22393880 68 18343017792361482804 22620623 9 17846769724338917271 22907989 373 18041288767352244844 25147074 1 18188196612358352986 255183 451 17553476290864063351 2838139 119 16009572711831994726 5104073 3 8790608036588578084 5171179 24 17986382515436846152 5283173 99 18341323492077177752 53917941 68 18408036316994906112 7237137 82 18412546530507974380 > 505.72 9.64 4.29 1.87 12.01 1.01 -0.8 3.34 -6.76 -5.89 -0.29 0.23 -0.37 -1.14 > 1032.792 > 293.4 > 2 5 10 $$$$