5281525 -OEChem-12282219583D 42 41 0 1 0 0 0 0 0999 V2000 -3.0093 1.7941 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 0.4814 -0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3505 0.2386 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.1046 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 -1.2495 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -1.7694 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -1.9168 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 -0.5121 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 0.4518 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -0.7123 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -2.2835 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 0.5411 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 1.6632 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 -0.3255 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 2.8446 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 1.8589 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.3345 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 1.0552 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -1.1714 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -1.9487 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.8916 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -2.0489 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -2.8334 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -1.5510 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -0.2707 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 -0.4421 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 1.1522 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -0.8924 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 -0.6262 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -1.8744 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -3.3750 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 -2.0173 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 2.4354 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 0.5218 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 -0.2420 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 -1.0514 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 2.6672 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 3.0720 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 3.7255 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 2.1655 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 2.6453 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 0.9633 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 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 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 5281525 > 0.8 > 1 116 316 211 172 311 258 76 234 210 3 146 251 302 269 68 306 65 318 100 271 152 22 169 222 308 130 261 137 201 24 294 41 284 167 77 72 188 296 16 119 123 135 217 63 220 176 310 66 278 15 156 241 107 106 53 124 250 185 290 265 92 59 214 313 128 286 202 183 282 246 140 165 55 219 54 274 50 80 289 96 203 46 162 191 171 143 175 18 267 132 8 126 288 300 194 47 110 56 114 212 298 309 248 6 147 125 242 12 225 13 131 178 180 221 204 28 228 208 58 266 102 150 134 237 109 270 159 275 122 216 259 317 94 113 280 62 206 253 5 45 32 173 86 127 38 87 192 99 187 42 193 142 84 224 7 90 117 158 230 279 301 139 49 260 43 120 264 23 209 73 170 81 160 200 207 272 39 182 105 268 82 319 244 74 83 121 35 168 181 98 235 231 291 138 227 71 118 166 236 93 141 2 31 14 262 163 60 67 29 51 218 256 177 44 136 97 226 30 115 199 161 315 145 249 85 232 297 104 179 37 20 213 195 151 112 144 287 9 293 149 103 69 174 186 277 129 189 17 148 314 233 64 281 299 154 285 215 276 108 255 101 91 10 223 40 79 196 184 88 197 25 4 164 305 243 240 283 70 21 61 252 295 303 257 19 254 239 273 238 292 57 263 36 26 52 157 11 133 78 95 155 89 307 27 190 198 312 111 229 33 304 75 153 205 247 48 245 34 > 20 1 -0.68 10 0.14 11 0.14 12 -0.29 13 -0.28 14 -0.3 15 0.14 16 0.14 2 0.42 21 0.15 27 0.15 33 0.4 34 0.15 35 0.15 36 0.15 4 0.14 5 -0.29 6 -0.28 7 0.14 9 -0.29 > 7 > 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 14 hydrophobe 3 13 15 16 hydrophobe 4 6 7 10 12 hydrophobe > 16 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 005096F500000001 > 20.9782 > 30.454 > 10366900 7 17603599512141788395 11615756 256 18260276234740255045 11615756 56 18113610166676177244 11615757 297 18343025467151302635 12507557 5 18336819793253654938 13134695 92 18265882571974530030 13583140 156 17023166233054346563 14026960 21 18334863865220928779 15775835 57 18341896358993683732 17834072 33 18273213115155661227 18186145 218 18201999928045017766 19752476 56 17346322660603157880 20606313 2 18339357462154420362 20671657 1 18412823616455103306 21524375 3 18338231690927876042 21639500 275 18341041986602698648 23557571 272 16877941612403152047 23559900 14 15936687060746831539 3060560 45 18131070386136095214 44154327 71 18042699462145486044 474 4 18412544327231624707 49207404 50 18115320006204985049 6333272 397 17967818274949840099 7832392 63 17839187307317400696 > 323.4 8.12 2.71 1.32 6.37 0.65 0.31 1.89 -1.03 -2.87 0.19 0.55 0.07 0.19 > 611.11 > 201.1 > 2 5 10 $$$$