6364671 -OEChem-10091914053D 39 38 0 0 0 0 0 0 0999 V2000 3.1179 -0.7479 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 1.2991 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 -2.0947 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -1.4264 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -0.0445 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -1.3544 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.7695 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -1.4356 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -0.3812 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -0.1575 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 2.0120 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 1.0737 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 -0.9547 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 3.4154 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 1.5661 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -3.1241 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 -2.1638 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -0.4101 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.9764 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 -0.0361 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -1.3179 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -0.8150 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -2.4234 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -0.5920 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 0.8757 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -0.1594 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 1.5430 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 2.0537 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 1.2600 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 1.6483 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -0.9715 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 -1.9957 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -0.5282 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 3.9957 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 3.3897 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 3.9323 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 1.4255 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 2.6337 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8921 1.0347 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 6364671 > 0.8 > 2 278 26 331 251 44 120 257 300 84 328 166 27 142 202 89 76 293 58 210 189 154 162 305 307 262 365 271 327 243 118 127 296 266 32 326 197 80 349 29 225 86 81 277 379 298 30 70 145 350 190 169 366 222 114 229 54 306 78 141 231 348 43 158 297 83 207 292 21 244 85 146 175 343 263 65 87 131 299 125 111 186 224 260 227 61 99 345 59 226 233 52 97 219 185 319 346 342 240 317 355 340 49 352 66 288 267 181 284 124 381 149 356 193 304 338 255 51 380 314 269 223 254 316 375 283 318 221 290 274 151 287 105 285 22 25 101 128 17 9 344 214 133 171 246 280 308 378 69 68 159 321 107 179 144 117 115 206 309 373 323 63 55 203 188 324 311 247 204 201 253 135 134 31 191 234 242 232 106 320 20 36 265 46 330 103 261 336 62 248 303 360 237 276 143 295 150 119 94 136 96 168 273 148 172 82 176 382 112 167 157 374 325 48 139 377 217 12 256 212 53 130 209 339 361 71 160 60 10 236 282 272 192 368 92 385 153 182 215 301 156 122 24 333 205 164 337 77 270 369 194 208 264 218 313 211 95 286 334 213 291 126 359 174 376 347 196 302 341 268 39 310 362 64 177 370 50 90 104 161 357 289 332 252 353 91 147 4 235 165 129 363 354 184 228 1 199 67 351 383 241 72 35 137 173 123 155 102 45 367 187 33 384 372 371 73 230 335 6 178 364 140 98 74 279 40 275 216 108 220 152 315 200 245 195 358 3 5 113 250 88 249 110 34 56 281 13 258 93 170 57 239 75 132 7 138 198 329 19 322 41 183 294 180 79 37 38 16 18 42 259 8 312 163 11 116 100 23 14 238 28 47 109 15 121 > 16 1 -0.56 10 0.28 11 0.28 12 0.14 2 -0.56 21 0.15 22 0.15 23 0.15 24 0.15 3 0.14 4 0.14 5 0.7 6 -0.29 7 -0.29 8 -0.29 9 -0.29 > 9 > 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 4 3 4 6 8 hydrophobe > 15 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00611DFF00000002 > 10.8657 > 20.336 > 121448 382 9079111180905583220 12507557 5 18409448103004798019 12633257 1 18188223030712655601 13675066 3 18202568401411284658 14123255 352 17917989481741954810 15238133 3 17969235459786617269 15442244 35 18339641264739479484 17041 49 18337391638237430790 17802600 8 18130222761454996027 19078846 21 18335988644310008468 192875 21 18128241467250318767 20671657 1 18120096344951262780 20681677 274 17899143981681556291 21054139 6 9583514305033022992 21524375 3 18131638911078548055 23402539 116 18272079483511243806 23532345 12 18271241728580945846 23557571 272 14907072649932077735 23598291 2 18196645409739960158 312423 11 18122349239939826231 3286 77 17895764022760595187 4175511 71 18336266829283871412 7615 1 17984979555615622887 > 296.95 9.56 2.89 1.03 3.88 2.5 0.01 -0.82 3.55 -0.53 -1.01 -0.38 -0.13 -0.88 > 545.525 > 187.6 > 2 5 10 $$$$