ContaminantDB: Showing structure for CHEM001551: 1-Bromopropane

7840
  -OEChem-10191920353D

11 10  0     0  0  0  0  0  0999 V2000
    2.2106    0.1830   -0.0105 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    0.4983    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292   -0.6017    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -0.0797   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1272    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    1.1537   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -1.2326   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -1.2259    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    0.7256   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.6825   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -0.7128    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7840

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
3 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00001EA000000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1337

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9007057967644567817
16714656 1 18273215317550620670
20096714 4 18410856581483995128
21015797 1 9222354434696014411
5460574 1 9295291638067811616

> <PUBCHEM_SHAPE_MULTIPOLES>
88.26
3.18
0.8
0.65
0.36
0.01
0
-0.18
0.02
0.06
0
0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
131.25

> <PUBCHEM_SHAPE_VOLUME>
66.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM001551: 1-Bromopropane

Structure for CHEM001551: 1-Bromopropane