ContaminantDB: Showing structure for CHEM044539: Benzoyl chloride, 2,3,4,5-tetrafluoro-

2733689
  -OEChem-10101915503D

14 14  0     0  0  0  0  0  0999 V2000
   -3.2860   -1.5843   -0.5875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    2.1989   -0.1095 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    2.2486   -0.1592 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -2.4764    0.1445 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -0.0856   -0.0330 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.7581    0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.1711    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    1.0485   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -1.3620    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.0775   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -1.3330    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.1133   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -0.2059    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6998   -2.3270    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733689

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.21
10 0.19
11 0.19
12 0.19
13 0.69
14 0.15
2 -0.19
3 -0.19
4 -0.19
5 -0.19
6 -0.57
7 0.09
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0029B67900000002

> <PUBCHEM_MMFF94_ENERGY>
24.5981

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18334861584493159156
13380535 76 18050565445945669296
14251717 144 18267014149559197119
14325111 11 18339363096982694601
16945 1 18409449176187400710
17990270 104 18409448063870336731
193761 8 18193837046335780796
20201158 50 18334010609854113795
20645477 70 18341608278653067663
21040471 1 17977668937267766792
21501502 16 18265895761249221331
2334 1 17977105991545872850
23402655 69 18267289968670725229
23552423 10 18409451405518111479
23559900 14 17477200532404490014
241688 4 17976260132159889960
2748010 2 18048324641084725014
5084963 1 18201439211342630808
528886 8 18411134740540231635
63268167 104 18410577241010968361

> <PUBCHEM_SHAPE_MULTIPOLES>
234.44
4.31
2.26
0.63
1.94
0.03
0.01
-0.84
0.25
-0.62
0.04
0.19
-0.03
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.916

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044539: Benzoyl chloride, 2,3,4,5-tetrafluoro-

Structure for CHEM044539: Benzoyl chloride, 2,3,4,5-tetrafluoro-