ContaminantDB: Showing structure for CHEM006529: 3-METHYL-3-BUTENYL ACETATE

78879
  -OEChem-09042104333D

21 20  0     0  0  0  0  0  0999 V2000
    0.8076   -0.2042    0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    0.9524   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    0.7296    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    1.0169    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -0.1114   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.4451   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.2875    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -0.0910   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -1.4498   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.2249    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584    1.6777    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    1.6396    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.5615   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.1544   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.4626   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.4684   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6839    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -1.8828   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -2.0554   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.9313    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660   -1.3496   -0.5181 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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78879

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
5
8
21
31
6
27
10
25
16
17
30
28
20
18
14
24
7
22
4
3
12
13
2
9
26
19
23
15
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
17 0.15
18 0.15
2 -0.57
3 0.14
4 0.28
5 -0.28
6 0.14
7 -0.3
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0001341F00000001

> <PUBCHEM_MMFF94_ENERGY>
6.8202

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13901896821747686225
12897270 3 18113897152090530421
12932764 1 17458628878191423504
14390081 3 16008463239731563637
15310529 11 18187361056065921999
20201158 50 18410572911510250259
20653085 51 17240767224879942717
23552423 10 18337116670025429754
29004967 10 18272932755920881945
3248919 1 18341889667197097392

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.88
1.33
1
1.59
0.3
0.24
1.38
0.82
0.24
-0.11
-0.68
-0.16
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.899

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006529: 3-METHYL-3-BUTENYL ACETATE

Structure for CHEM006529: 3-METHYL-3-BUTENYL ACETATE