ContaminantDB: Showing structure for CHEM017943: 1,3,5-Benzenetricarbonyl trichloride

78138
  -OEChem-10091913013D

18 18  0     0  0  0  0  0  0999 V2000
   -2.1674   -3.4368   -0.0037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.1581   -0.0023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    3.5949   -0.0027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.1395    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -2.4088    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    3.5487   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -0.8176    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.5702    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.3875    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.3876    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    0.5699    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.8174    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086   -1.6697    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.1643    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    2.8342    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -2.4646    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.9939    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    1.4706    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
3
11
1
9
6
10
4
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.21
10 -0.15
11 -0.15
12 -0.15
13 0.69
14 0.69
15 0.69
16 0.15
17 0.15
18 0.15
2 -0.21
3 -0.21
4 -0.57
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001313A00000002

> <PUBCHEM_MMFF94_ENERGY>
45.5957

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17329428857451630429
10967382 1 17473825503334903044
12553582 1 18410856598321525110
13140716 1 18194683897785090441
13380535 76 17547567080892684886
14648413 74 18048313646174448627
14790565 3 18195254308430059761
15042514 8 18048602521078987083
15490181 7 17475525979719285427
15490181 8 17328572930646753719
16945 1 18266740375337411747
193761 8 18410575106201900997
19591789 44 17907019474122432441
20510252 161 18198059175228511352
20645477 70 17688012533475086551
20711985 365 18265895744291333438
20871998 184 18201155442964374934
21029758 11 18411128169488214567
21041028 32 18263661700082998593
21524375 3 17252033731603787296
221490 88 17759525860261077411
22213442 358 18267021837382079070
2334 1 18410573955086680069
23419403 2 17827603102247559156
23526114 1 17978510067699286118
23530152 11 17474389076190535661
23557571 272 18272378525457823454
23558518 356 18117566132705060130
23598294 1 18263640654421650874
2748010 2 18340757204501170108
3071541 12 17978514465877834829
3071541 158 18189611812081254797
3071541 37 17470729269964228215
3091708 16 9280764894557241554
34934 24 18410565219213487922
352729 6 17906171746008956954
458136 41 17038122065198549659
54173680 148 18265896856587279051
58051976 378 17259613751707128789
68521 5 18410296904263933572
7364860 26 17906735061140314315
81228 2 18338797810255659331

> <PUBCHEM_SHAPE_MULTIPOLES>
296.69
4.71
4.71
0.61
1.57
4.07
0
-4.07
0
-1.57
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.201

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017943: 1,3,5-Benzenetricarbonyl trichloride

Structure for CHEM017943: 1,3,5-Benzenetricarbonyl trichloride