ContaminantDB: Showing structure for CHEM020295: 1-Bromopentane

8057
  -OEChem-10191921043D

17 16  0     0  0  0  0  0  0999 V2000
    3.4704    0.3469   -0.0344 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -0.3963    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    0.3119    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.5686    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -0.6532    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.1780   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -1.0638    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -1.0313   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    0.9638   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    0.9703    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    1.2630   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    1.1685    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -1.3077   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -1.2581    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    0.5289   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -0.8625    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -0.7598   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8057

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
15
17
2
16
11
3
10
13
6
4
14
7
9
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 6 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>
00001F7900000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3126

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16588022415754431140
12932764 1 15697989700357896878
14325111 11 18410856533880606754
14390081 3 18413387635702569480
21293036 1 17489588986973297852
29004967 10 17022908921515858320
5460574 1 9223228546292409747

> <PUBCHEM_SHAPE_MULTIPOLES>
129.42
6
0.83
0.64
0.6
0
0
-0.44
0.11
0.12
0
0.08
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
206.601

> <PUBCHEM_SHAPE_VOLUME>
92.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020295: 1-Bromopentane

Structure for CHEM020295: 1-Bromopentane