T3DB: Showing structure for T3D4287: Homogentisic acid

780
  -OEChem-03112021333D

20 20  0     0  0  0  0  0  0999 V2000
   -0.4895    2.3984    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.9066   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.7273    0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.5558   -1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.0588    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.1537    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    1.3264    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -1.0279    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.8468    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    1.5074   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.4208   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -0.4938   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    0.7369    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.9753    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -2.0170    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    2.4894   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.5681   -0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    3.1898   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -2.7042    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260   -0.9468   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 -0.15
12 0.66
15 0.15
16 0.15
17 0.15
18 0.45
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0000030C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.7877

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18116724099754726757
11206711 2 18189065200510410116
12932764 1 17775286105461781017
14128692 85 18343303634966291210
15477762 27 18339079418724820783
16945 1 18336837488824966712
17844478 74 17603591854615739817
20201158 50 18187085091400441834
20645477 70 18409726283768512087
20653085 51 15068915100525707294
20871998 184 17984982587983703598
21501502 16 18265341616485457848
22802520 49 17968361369491076365
23552423 10 18188497869568994848
2748010 2 18265331716532976116
528886 8 18338799038642699176
63268167 104 18339645641205763097
77492 1 17845948410796519027

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.46
1.83
0.86
2.25
0.65
0.11
-1.89
0.58
-1.01
-0.03
0.38
-0.07
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.274

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D4287: Homogentisic acid

Structure for T3D4287: Homogentisic acid