104150 -OEChem-04192417323D 36 35 0 0 0 0 0 0 0999 V2000 -3.5036 -0.2870 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 2.8968 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -0.7473 -1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 0.6869 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -0.2930 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -0.9049 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 0.1665 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.9467 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.1812 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 2.0506 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -2.5823 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -0.3461 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 2.4812 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -0.7425 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 -0.6136 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -1.0782 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 0.1762 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -1.3779 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.1229 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -0.8461 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 0.7806 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -2.7300 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -1.4756 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 1.2071 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -0.4343 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 -1.8286 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 -3.3216 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -3.0903 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 3.5390 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 2.3711 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 1.9168 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 -1.7908 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -0.1334 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 0.4270 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5205 -1.2031 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7838 -0.9540 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 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 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 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 9 25 1 0 0 0 0 10 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 104150 > 0.8 > 1 365 190 316 154 111 256 184 7 288 170 10 322 79 319 355 309 17 234 4 128 156 11 215 65 340 85 181 333 221 21 120 279 22 318 125 187 177 6 317 44 249 274 43 141 188 51 346 336 57 352 198 360 180 195 2 9 80 36 210 109 211 357 245 157 199 232 64 260 339 150 293 61 326 254 194 272 312 219 78 299 218 92 89 242 369 72 303 19 269 285 8 315 131 270 73 38 166 13 264 367 202 237 29 228 349 143 280 152 262 149 3 278 90 227 12 323 32 239 298 107 207 351 214 320 121 282 56 5 67 347 364 350 331 66 191 302 223 337 75 220 321 313 343 69 52 42 16 58 203 294 62 201 182 18 123 335 304 225 345 15 40 63 130 164 334 197 14 100 290 358 136 301 361 91 212 200 252 20 47 37 77 134 135 314 153 342 110 353 338 368 76 196 235 306 366 84 217 185 148 49 222 273 24 144 93 311 175 158 231 115 328 204 229 74 295 23 27 108 271 268 118 103 286 172 31 310 60 98 208 88 59 226 240 165 68 241 179 281 176 53 209 45 224 96 167 173 265 132 139 233 160 297 266 186 307 162 305 95 348 363 300 257 105 244 82 26 50 161 356 39 289 359 33 138 206 99 87 101 46 284 133 362 163 25 332 325 34 248 112 251 275 147 146 255 122 327 114 140 48 236 243 145 267 129 97 330 116 291 308 259 124 292 28 104 41 341 54 151 113 189 155 168 216 276 213 354 183 329 119 238 324 253 117 205 169 86 106 94 71 344 70 81 178 296 171 174 83 258 250 127 142 193 283 102 246 30 277 35 192 287 230 55 137 247 126 261 263 159 > 11 1 -0.43 10 0.57 12 0.66 13 0.06 14 0.28 2 -0.57 3 -0.57 4 -0.66 5 0.3 7 0.3 9 0.06 > 9 > 3 1 11 hydrophobe 1 2 acceptor 1 3 acceptor > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000196D600000001 > 13.859 > 15.223 > 10912923 1 17774726476135309883 12553582 1 18338220567073803830 12841375 25 18409728422566812066 13533116 47 18339083791354884971 13911852 28 18267299820508621919 13955234 65 18339361993192054328 14251732 14 14562826477567400483 14251764 30 18339084766075772630 14252887 29 18261667159967526328 15527383 91 18342175561769021672 15806764 133 17603856815448700341 15842332 3 17702088382321903909 1813 80 18199762362148707734 20339313 130 18410570686838269880 20388580 30 18114190705111493678 20645477 70 18263624295112889759 20671657 53 18409732833218552808 20871998 22 18411129209091956616 21041028 32 18343019956434474705 23532345 12 18202284676108646121 23598291 2 18200864171204159559 328317 168 9151162152083081987 3421961 26 18410572890298878730 465052 167 18412553101892677487 5104073 3 18130516335660762627 6049 1 17822559573659766869 621550 5 17821730511669377837 7364860 26 18341327902945020936 77188 2 18338518543615435676 8863177 126 18041292066177805179 > 286.1 10.82 2.72 0.98 10.6 1.58 0.09 -8.59 -2.34 -4.83 0.05 0.52 -0.09 0.3 > 532.7 > 179.9 > 2 5 10 $$$$