ContaminantDB: Showing structure for CHEM005460: DIMETHYL SUCCINATE

7820
  -OEChem-09042105423D

20 19  0     0  0  0  0  0  0999 V2000
   -2.9164    0.7341    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -0.7335    0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -1.4217   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4214   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    0.4872   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -0.4890   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299   -0.2103   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    0.2099   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    0.2266    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -0.2247    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    1.0991   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.1525    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -1.1177    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5466   -1.1377   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114   -0.3887    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4565   -0.3490   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    1.0774    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -1.0747    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.3930    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.3489   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7820

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.06
6 0.06
7 0.66
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001E8C00000001

> <PUBCHEM_MMFF94_ENERGY>
11.054

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15913325784182426561
12932764 1 17168129165779578694
14325111 11 18410855507420287820
20201158 50 18343304742835952894
20279233 1 17489312987990362078
20645477 70 18200877262597254838
20719005 15 18410575089359024811
21119208 17 18410856551049854988
23402539 116 18060129921776483357

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
7.67
1.06
0.58
0
0
0
0
-0.19
0
0.01
0
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.792

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005460: DIMETHYL SUCCINATE

Structure for CHEM005460: DIMETHYL SUCCINATE