ContaminantDB: Showing structure for CHEM020571: 1-Bromo-2-methylpropane

6555
  -OEChem-10091914583D

14 13  0     0  0  0  0  0  0999 V2000
   -1.9828    0.0350    0.5826 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -0.0078   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -0.0116   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    1.2413    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -1.2569    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.0321   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816   -0.9119   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.8680   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    1.2628    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    1.2842    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    2.1500   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -1.2348    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -1.3497    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -2.1641   -0.1263 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
  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>
6555

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
3 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
3 2 4 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>
0000199B00000001

> <PUBCHEM_MMFF94_ENERGY>
4.6874

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11095009653654146379
20096714 4 17846222223261591945
21015797 1 8284822975946094718
29004967 10 18262516974997049674
5943 1 17414674835698057014

> <PUBCHEM_SHAPE_MULTIPOLES>
108.84
2.18
1.23
0.98
1.25
0
-0.11
-0.05
0.48
-0.59
0.26
0.16
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
173.253

> <PUBCHEM_SHAPE_VOLUME>
78.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020571: 1-Bromo-2-methylpropane

Structure for CHEM020571: 1-Bromo-2-methylpropane