ContaminantDB: Showing structure for CHEM001531: 1-Bromobutane

8002
  -OEChem-10191922313D

14 13  0     0  0  0  0  0  0999 V2000
    2.7992   -0.4126    0.0093 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.2959   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    0.4972    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    0.6331   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -0.4218   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.9558    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.9447   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    1.1203    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.1716   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.2780    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    1.2480   -0.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -1.0904    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844    0.1666    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.0346   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8002

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00001F4200000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3384

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288339406464160
14390081 3 7997967964192006366
16714656 1 18186802473914834190
20096714 4 18410293656973440392
29004967 10 16056885731876704382
5460574 1 9223231845069912160

> <PUBCHEM_SHAPE_MULTIPOLES>
108.84
4.37
0.86
0.64
0.55
0.02
0
-0.88
0.01
0.06
0
0.07
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
169.128

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM001531: 1-Bromobutane

Structure for CHEM001531: 1-Bromobutane