ContaminantDB: Showing structure for CHEM017044: 3,4-Dichlorobenzoic acid

5817
  -OEChem-10191920333D

15 15  0     0  0  0  0  0  0999 V2000
   -2.3707    2.1469    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910   -0.8887   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.9657   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    1.2992   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -0.0603    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    1.0123    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -1.3689    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.7764    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.6048    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -0.5322    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.1858   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    2.0340    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -2.2329    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -2.6309    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.7889   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5817

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 0.63
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.18
3 -0.65
4 -0.57
5 0.09
6 -0.15
7 -0.15
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000016B900000001

> <PUBCHEM_MMFF94_ENERGY>
27.5946

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410572881740651301
12032990 46 18337115673862328147
12932764 1 17489580195038014948
13380535 21 18196383511192093927
13380535 76 18194959639423559287
14325111 11 18410575067541413888
16945 1 18338517559376367175
193761 8 18050285869339410599
19973954 147 18410857668031749156
20510252 161 18343584048896429441
20871998 184 18200599214835361823
21040471 1 18338516326710171232
21501502 16 18265050236944813003
23402539 116 18341600555853145111
23402655 69 18268129991480886021
23463225 33 18335700494806640874
23552423 10 18333452032319753070
23559900 14 18200035020222386278
241688 4 18051968422714191971
2748010 2 18339364041775149719
369184 2 18342457066678673450
5084963 1 18273496766757586042
6333449 129 18339640045127237341

> <PUBCHEM_SHAPE_MULTIPOLES>
218.38
4.81
1.94
0.61
0.94
0.49
0
0.16
0
-0.92
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.042

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017044: 3,4-Dichlorobenzoic acid

Structure for CHEM017044: 3,4-Dichlorobenzoic acid