61384 -OEChem-10261502243D 36 36 0 0 0 0 0 0 0999 V2000 -1.1146 1.4381 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.8491 1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -1.1746 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 -1.6630 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 0.2528 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -3.1035 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 2.4848 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 1.2646 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 2.3962 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -3.6100 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 1.1751 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.9073 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 0.2633 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 -0.3030 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 -0.9471 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 -1.2301 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 -1.8412 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -1.2197 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -1.0262 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -1.5976 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 0.5608 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 0.3075 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -3.1661 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -3.7576 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 3.2715 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 2.7847 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 2.0956 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 3.3769 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 -3.5954 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 -2.9944 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -4.6399 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 1.6222 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 0.4725 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -0.5241 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -1.6702 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -2.1734 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > 61384 > 0.8 > 1 198 115 55 156 11 81 300 290 16 328 229 189 100 28 158 101 46 272 276 91 309 241 9 319 163 52 36 385 234 372 323 49 68 62 103 308 195 254 341 30 348 114 14 312 169 102 246 123 32 45 154 183 199 94 108 170 245 175 64 12 221 259 321 106 53 184 287 44 98 188 248 331 220 280 140 371 366 41 161 242 104 278 83 22 381 186 270 311 17 132 10 97 121 389 255 176 283 350 315 226 384 171 362 109 27 13 4 399 387 57 314 143 119 232 211 145 139 374 313 19 75 401 368 394 349 177 268 5 379 297 174 58 8 51 233 26 197 59 48 159 244 249 239 66 202 271 67 185 400 178 294 318 201 269 402 152 35 149 253 218 205 320 217 252 21 267 180 237 409 155 354 355 134 150 90 352 296 47 325 275 338 256 151 204 361 23 78 339 307 192 274 337 228 105 377 200 20 142 298 172 212 167 92 266 122 356 7 370 80 223 137 29 69 157 324 173 243 388 230 40 74 383 378 3 136 190 38 380 364 127 251 360 182 224 112 153 405 214 164 373 357 347 293 208 322 196 126 281 118 247 367 240 77 61 147 209 304 86 73 60 235 117 393 258 231 160 206 120 404 363 210 95 82 125 265 302 262 193 79 148 130 39 215 292 326 99 146 2 398 194 277 116 359 327 84 376 390 286 305 336 289 6 295 306 113 340 329 124 187 408 111 96 334 345 303 70 191 144 317 342 24 54 273 85 63 207 236 310 279 76 216 89 238 332 50 141 56 222 42 179 227 264 358 375 316 335 219 343 88 107 34 282 407 15 291 261 260 250 397 299 131 18 72 365 395 110 353 138 25 330 162 382 346 351 133 93 333 213 392 406 65 43 128 386 369 396 203 257 284 71 135 301 33 391 344 87 168 288 263 225 129 403 31 166 165 285 37 181 > 17 1 -0.43 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 5 0.06 7 0.14 8 0.66 9 0.28 > 8 > 4 1 10 hydrophobe 1 2 acceptor 4 3 4 5 6 hydrophobe 6 11 12 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EFC800000001 > 19.5444 > 20.297 > 10366900 7 17773868877717847360 11067466 332 17107355004905482470 12553582 1 17978799230989404799 12592029 89 18265060137556710609 14022349 108 17476092224292626273 14178342 30 18270960133408532617 1420 336 18336547217386222131 14251705 54 17688590880426762995 14251740 79 17477240161782556526 14251745 187 18199468762374071818 17977361 122 18191577558557301882 18981168 100 9799149382589015400 20905425 154 17545039763269550718 23184049 29 18192992840311934847 232386 152 18409448111336321964 539174 4 17552932732323083417 5939293 188 16754946182295935043 8809292 202 18270404884616023782 > 317.53 5.58 3.77 1.05 0.17 2.12 -0.07 0.42 0.27 1.63 0.8 -0.41 -0.01 0.01 > 629.689 > 188.4 > 2 5 10 $$$$