T3DB: Showing structure for T3D0784: 1,3,5-Trichlorobenzene

7950
  -OEChem-03112020263D

12 12  0     0  0  0  0  0  0999 V2000
   -1.3136    2.8255   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.5503   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -0.2752    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    1.2647    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -1.1418    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1230   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    0.1230    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    1.1418   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.2647    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.2189    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262    2.0323   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -2.2513    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7950

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.15
11 0.15
12 0.15
2 -0.18
3 -0.18
4 0.18
5 0.18
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001F0E00000001

> <PUBCHEM_MMFF94_ENERGY>
15.5409

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473263176035721348
12423570 1 10681437099472333965
12716758 59 18269277855196215614
16945 1 18410575063346504486
18185500 45 18050852413821619646
20871998 184 18273216425921507390
21040471 1 18122626059166258240
23552423 10 18115870870400165662
23552449 1 18411134783505663702
241688 4 15023867739683978779
2748010 2 18196365051074535164

> <PUBCHEM_SHAPE_MULTIPOLES>
190.83
2.97
2.97
0.63
2.66
0.24
0
-0.24
0
-2.66
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.882

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0784: 1,3,5-Trichlorobenzene

Structure for T3D0784: 1,3,5-Trichlorobenzene