ContaminantDB: Showing structure for CHEM044343: 4-chlorobutyryl chloride

78370
  -OEChem-10101915423D

13 12  0     0  0  0  0  0  0999 V2000
   -2.9160   -0.8984   -0.5838 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.2285    0.1538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.2081   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.7969    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -0.3487    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    0.3919    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.0786   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932    1.6237    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    1.1911   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456   -1.1803   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.7097    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    0.0299    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    1.2482    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78370

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
2
32
39
23
11
36
3
38
24
17
35
9
20
10
21
27
4
26
7
29
15
6
30
13
5
28
31
34
33
14
22
8
12
16
25
18
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.21
3 -0.57
5 0.06
6 0.29
7 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0001322200000001

> <PUBCHEM_MMFF94_ENERGY>
3.4999

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15841548595996170923
12897270 3 18333730247368534095
12932741 1 16732991945919039801
12932764 1 18271815630801172881
23552423 10 18408324371618784731
29004967 10 17749117694097333641
5460574 1 9007055755615110680

> <PUBCHEM_SHAPE_MULTIPOLES>
141.93
4.66
1.26
0.74
0.71
0.07
0
1.56
-0.3
-0.27
-0.11
0.14
0.01
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
238.237

> <PUBCHEM_SHAPE_VOLUME>
96.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044343: 4-chlorobutyryl chloride

Structure for CHEM044343: 4-chlorobutyryl chloride