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Showing structure for CHEM005420: 2,6-DIMETHYL-5-HEPTENAL PROPYLENEGLYCOL ACETAL
44153717 -OEChem-09042104243D 36 36 0 1 0 0 0 0 0999 V2000 -2.1836 0.3170 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 -1.0091 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -0.7964 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6776 -0.8703 0.2023 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4392 -0.5595 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 1.0076 -0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3489 -0.1118 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.0716 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 -0.4125 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 1.8520 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 0.7029 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 0.6472 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 1.8888 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -0.5842 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 0.0493 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -1.7285 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.3854 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 0.3484 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 1.6395 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.6423 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 0.2152 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -2.9521 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 -2.2322 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 -2.0240 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -1.3732 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -0.1865 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 1.2411 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 2.3587 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 2.6067 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 1.6707 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 1.7453 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 2.7671 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 2.1135 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 -0.4091 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 -1.4638 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8697 -0.8313 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 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 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 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 M END > <PUBCHEM_COMPOUND_CID> 44153717 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 248 274 630 441 331 405 367 376 10 345 85 454 327 108 427 554 95 550 512 425 616 521 168 219 450 216 90 238 620 37 196 474 465 4 360 341 188 542 80 529 371 253 173 183 384 502 614 430 142 123 265 365 195 566 15 16 356 107 152 186 306 52 97 517 401 3 40 222 145 288 20 394 277 364 230 254 75 290 14 329 353 83 314 5 159 338 189 410 58 272 34 522 46 157 113 66 574 581 2 473 316 580 280 44 82 84 21 25 551 31 187 204 514 486 291 8 36 104 418 448 74 605 129 323 399 455 48 102 372 461 333 431 348 478 284 317 130 12 103 387 89 38 194 447 513 153 264 200 631 54 27 622 398 24 223 162 60 111 214 492 99 28 81 208 273 475 343 160 369 177 17 121 61 206 127 43 49 22 266 488 9 59 211 285 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.56 11 -0.29 12 -0.28 13 0.14 14 0.14 2 -0.56 30 0.15 4 0.56 6 0.28 7 0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 12 13 14 hydrophobe 4 3 5 9 11 hydrophobe 5 1 2 4 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 02A1BB7500000001 > <PUBCHEM_MMFF94_ENERGY> 22.9417 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.508 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18341884182651071465 10610426 29 11239998927793958034 10857977 72 12685087047237102083 11127187 94 16702026412909955477 11137873 295 14405192780547037145 11769659 78 11240004451216618610 12186901 62 17917711318696498375 12251169 10 13334747829135557955 12382932 28 11602808082335345729 12824470 246 9871455539696779349 13549 16 18202005413061094186 13705890 14 15195275465230937986 14123260 362 18408039606960927877 14251764 38 17761773266914458784 14289901 80 14201396088335756688 15775835 57 18187362142592635396 17357990 137 18261377958581721666 17834072 14 14548738383298368986 18186145 218 17749390386388013852 19107657 9 18409443674498071777 20361792 2 13470414408671250306 20645476 183 18410287034308346050 20645477 70 14548730742119078004 20653085 51 18334864951979504114 20671657 53 15339122338183796218 20711983 171 18412824689933202812 21501925 9 11747231142631537851 21864079 5 18040710342436899372 22485316 2 10231757781651033535 22959321 60 14996278124005236220 231179 274 17676481722883936188 23402539 116 18202276996965739360 23532345 11 11963655691232798685 23557571 272 17766823297543523914 23559900 14 17275382110876755002 251288 83 8358250441577182896 474 4 18259984842752285401 5262128 65 16343703287094963024 5902787 121 7925622336799074035 633830 44 18113903758108901838 9882013 296 13479142301796994984 > <PUBCHEM_SHAPE_MULTIPOLES> 276.37 7.89 1.81 1.35 0.86 0.3 0.22 4.36 -2.06 0.04 -0.37 0.3 -0.16 -0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 533.96 > <PUBCHEM_SHAPE_VOLUME> 169.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005420: 2,6-DIMETHYL-5-HEPTENAL PROPYLENEGLYCOL ACETAL
