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Showing structure for CHEM007813: VANILLIN 1,2-BUTYLENE GLYCOL ACETAL
57358374 -OEChem-09042104433D 32 33 0 1 0 0 0 0 0999 V2000 -2.0564 -0.3981 -1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 1.1587 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.0533 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -1.6235 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -0.1274 -0.5938 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9402 0.3587 0.7898 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1807 0.5903 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 -1.3765 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 1.1872 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 0.0033 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 0.8035 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -1.3399 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 0.2608 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -1.8827 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 -1.0824 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 2.4146 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 0.6663 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.4729 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 1.3888 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 -2.1996 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 -1.7163 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 -1.1980 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 2.0621 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.5701 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 0.6001 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 1.8403 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -1.9810 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -2.9299 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.5619 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 2.8955 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 2.9502 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 2.4989 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57358374 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 14 11 21 7 1 12 22 10 3 4 15 16 6 19 20 9 17 5 18 8 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 16 0.28 2 -0.56 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 4 -0.53 5 0.28 6 0.28 7 0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 2 5 6 7 rings 6 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 3 > <PUBCHEM_CONFORMER_ID> 036B382600000002 > <PUBCHEM_MMFF94_ENERGY> 47.1226 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.487 > <PUBCHEM_SHAPE_FINGERPRINT> 10980938 120 18409165524047555300 11615757 297 18410853256815220214 12186901 62 16558763329440342733 12251169 10 18269840809359993891 12346645 44 18342179998227742637 12390115 104 17758134957236468020 12644460 14 18113052740889416928 12916754 54 18409161100099430247 12932764 1 18261960643614507949 13296908 3 16660369160123515025 13583140 156 15936957669445649008 14144814 61 18342736308330380039 14251717 144 18334850640979727110 14289901 80 18409165506714731561 14445660 50 18271813397771450953 14787075 74 17837207443621500359 15219456 202 17749388143982562317 15342168 16 18188504590924398661 15375358 24 17095514115520854213 15375462 189 18343305859864852473 15501101 241 18114181904528260276 15669948 3 17632008741072558311 15775835 57 18201727249124607609 16945 1 18262512585841296278 1813 80 17981898445421279326 18186145 218 18411984646012176692 19026448 5 18272089396369382057 19050596 39 18342458110440096683 19422 9 18272932713134830079 200 152 18339630197015160671 201361 129 18342465806905569896 20279233 1 16732979834280031099 204376 136 18043252546954647708 20645477 70 18188195525156704847 20671657 1 18339640144212165408 21501502 16 18413108372438830947 21524375 3 18266174110107022988 2255824 54 18408041793305035878 22854114 111 18408604755874145328 22959321 4 18408317787307364950 23048698 100 18411979157022756205 23503953 91 18270961237336167859 23557571 272 14979660122495633507 2748010 2 18043511834277903148 312423 11 18342744017627942879 458136 41 18188224164446540044 474 4 18192430990245123004 4990 188 17988657302178594012 5104073 3 18410854365143740723 57096353 35 18272082859450335021 581208 293 18261106391920482788 6333272 397 18191866932163388684 633830 44 18342750614813832276 7097593 13 18054510197065700427 7364860 26 18410853266201687966 77492 1 18202279203993165821 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 7.99 1.98 1 2.01 0.12 -0.11 0.91 -0.83 -1.67 -0.14 0.89 0.12 -1.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 641.401 > <PUBCHEM_SHAPE_VOLUME> 174.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007813: VANILLIN 1,2-BUTYLENE GLYCOL ACETAL
