NMPC 734-Catechol (1,2-Dihydroxybenzene) (289)
  -OEChem-12012309073D

 14 14  0     0  0  0  0  0  0999 V2000
    1.7858    1.3900    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.3900   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.6973   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127   -0.6974   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.3949   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5953   -1.3948    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.6974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    2.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -2.4814    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.2404    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -1.2403    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    0.7500    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -2.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
289

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
2 -0.53
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000012100000001

> <PUBCHEM_MMFF94_ENERGY>
17.416

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17907302044052260854
18185500 45 18124311863841961887
21040471 1 18338797922051597637
23552423 10 18261396671511714934
29004967 10 18116721909416247465

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.26
1.75
0.59
0.07
0
0
0
0
0.31
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.585

> <PUBCHEM_SHAPE_VOLUME>
86.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
