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Showing structure for CHEM006898: NONANAL PROPYLENEGLYCOL ACETAL
95572 -OEChem-09042104383D 38 38 0 1 0 0 0 0 0999 V2000 -2.9621 0.7181 0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8491 -1.3850 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -1.0357 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -0.6982 0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2567 -0.3318 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.7018 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 -0.0244 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 0.8465 0.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5424 -0.3682 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 -0.3533 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 0.3370 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 2.1735 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 0.0516 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2588 0.7718 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.1225 -0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 -0.7353 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -1.0076 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 0.7557 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -0.6107 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.4046 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -1.7899 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 1.0628 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -0.3382 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 0.7685 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -0.0700 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 -1.4530 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 -0.6374 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -0.2149 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 1.4197 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 0.0290 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 2.2939 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 2.2659 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 3.0006 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 0.3468 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -1.0276 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 1.8567 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1696 0.5310 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 0.4738 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 95572 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 176 296 64 304 5 241 348 97 8 343 186 249 70 212 154 74 274 283 284 51 272 202 35 300 32 327 14 27 247 20 332 26 45 322 47 329 339 12 79 341 237 28 31 236 58 235 55 342 302 118 33 191 56 164 38 230 101 139 36 61 193 330 23 282 228 29 285 37 291 87 112 217 7 105 268 88 259 344 107 297 42 324 240 174 252 85 140 325 39 9 331 123 317 77 318 21 15 333 108 117 59 335 2 30 159 254 103 290 147 346 256 128 255 62 310 4 279 250 106 243 17 95 98 65 143 313 10 316 44 224 286 246 257 263 113 171 232 213 109 175 86 238 150 16 99 215 13 289 314 234 218 134 197 271 205 81 231 120 258 18 63 262 336 173 24 293 155 219 133 60 278 321 111 281 96 93 90 221 104 315 50 280 141 295 116 151 200 52 239 227 337 25 201 308 135 294 199 57 22 180 165 266 122 19 100 3 340 129 160 301 307 233 220 146 184 6 306 229 168 323 72 121 244 166 270 49 207 248 183 145 188 43 119 276 277 187 132 204 71 67 46 267 260 309 170 54 338 68 198 311 245 41 347 185 127 167 80 138 73 242 66 320 194 326 298 34 328 177 269 153 125 209 142 182 211 225 275 53 40 102 92 114 11 110 75 82 148 163 299 124 130 253 162 172 91 48 181 69 89 226 223 83 144 126 273 192 345 222 78 287 179 319 137 264 76 208 312 178 334 303 115 203 169 251 195 305 210 261 214 196 288 84 206 152 161 265 156 292 158 94 136 189 157 190 216 131 149 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.56 10 0.28 2 -0.56 4 0.56 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 5 1 2 4 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001755400000001 > <PUBCHEM_MMFF94_ENERGY> 10.8157 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.338 > <PUBCHEM_SHAPE_FINGERPRINT> 11089746 13 18260826025367269836 11315181 36 17603588572759695739 117890 112 18334295358044004516 12091667 2 18408887360395736346 13167372 99 18259984864950185308 13288520 33 10159695794304621499 13533116 47 17458616784671268538 13740256 8 9511453429381539974 14123238 8 14405188365700413022 1420 363 11314025764964634800 14251718 22 17989207066397910230 14251752 14 18411417272711782832 14729087 3 18412258442104566984 15048467 5 18333168358441008756 15242439 84 17847062199096092402 15501527 16 18410859836984868041 155225 5 18122623860117902196 15778101 99 18340491075938662193 16079462 125 18059847381763901968 17834072 33 17775001319355435414 17834072 8 17989486320834317896 17834076 25 18040152933581574746 19489759 90 18410011052388578579 200 152 15267345106399073074 20281389 69 18333449829117639768 20621476 66 18339368457218457417 20645477 56 18412265009119709289 20645477 70 17203058383185020470 20767249 213 18260830393159014765 20828058 44 8214142958319299659 21150785 3 17489299806535121268 21426921 1 18410293649159173675 23035841 295 9943811088458494380 23402539 116 18410571795082101326 23402655 69 17988924431389522535 23536379 177 18334857208580847762 23559900 14 17560794455262728994 26918003 58 11458423535607255743 270888 7 18118119165916917013 2916195 48 18340201986058652472 300161 21 18261108556679172938 3014965 18 18271528586106785758 3545911 37 18343867714390687827 42788 4 18412265056243127578 441001 317 18411982442509460841 542803 24 17821450175344075726 6327066 14 18044367233124361365 7062679 6 18187089425270642900 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 16.91 1.37 0.76 23.08 0.54 -0.01 6.07 -1.4 -2.18 -0.12 -0.11 0 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 519.729 > <PUBCHEM_SHAPE_VOLUME> 173 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006898: NONANAL PROPYLENEGLYCOL ACETAL
