ContaminantDB: Showing structure for CHEM017918: 1,4-Dibromobutane

8056
  -OEChem-10091912593D

14 13  0     0  0  0  0  0  0999 V2000
   -3.5443    0.2843   -0.0050 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -0.2562   -0.0130 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723    0.3286   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -0.3643    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -0.6494    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    0.6571    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.0045    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.9602   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.0173   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.0101    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.3021   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.2630    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.3031   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.2716    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8056

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
12
4
11
7
3
8
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
5 0.23
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 hydrophobe

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001F7800000001

> <PUBCHEM_MMFF94_ENERGY>
0.5421

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15482671277438862505
12932764 1 15719661160419589259
14325111 11 18410855498830405186
14390081 3 18272086115199198697
20719005 15 18410293618735316715
3248919 1 15625954182430751927
5460574 1 9295292741695052130

> <PUBCHEM_SHAPE_MULTIPOLES>
135.36
6.74
0.85
0.66
0.06
0
0
0.06
0.03
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.17

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017918: 1,4-Dibromobutane

Structure for CHEM017918: 1,4-Dibromobutane