ContaminantDB: Showing structure for CHEM015526: 1,3-Dichloro-2-Butene

13556
  -OEChem-10091912203D

12 11  0     0  0  0  0  0  0999 V2000
   -1.2570   -1.5754    0.1719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    0.2044    0.5646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    0.5574   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848    0.1327   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.2847   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.9655    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    1.6291   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.3570   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.1244   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.6905   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.0304    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    0.8328    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  3  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13556

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.14
2 -0.29
3 -0.29
5 0.43
6 0.14
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000034F400000001

> <PUBCHEM_MMFF94_ENERGY>
3.5559

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17846791710366026692
14390081 3 17418087698426918888
16714656 1 18260554385396142661
21040471 1 18337402525852756669
23552449 1 18270961353094725017
24536 1 18342182193040342700
29004967 10 17632303392877057330
5460574 1 10953464024252403084

> <PUBCHEM_SHAPE_MULTIPOLES>
127.22
3.53
1.29
0.77
1.78
0.46
0
-0.51
-0.72
-0.86
-0.08
0.21
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.476

> <PUBCHEM_SHAPE_VOLUME>
87.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015526: 1,3-Dichloro-2-Butene

Structure for CHEM015526: 1,3-Dichloro-2-Butene