NMPC 175-2,4-Difluorophenol (123051)
  -OEChem-10102317053D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.6522    1.7820   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.3941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756   -0.8444    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -0.5363   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    0.7979    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    1.1122    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607   -1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -2.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    2.1508    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021   -2.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123051

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.15
11 0.15
12 0.15
13 0.45
2 -0.19
3 -0.53
4 0.08
5 0.19
6 -0.15
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
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>
3

> <PUBCHEM_CONFORMER_ID>
0001E0AB00000001

> <PUBCHEM_MMFF94_ENERGY>
15.3886

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339364179187781238
16945 1 18338516442742957446
18185500 45 18122904493084674774
21040471 1 18194683661667559200
23402655 69 18268130004255005157
23552423 10 18189059707173729462
2748010 2 18339081458565111814
29004967 10 18262524804727757051
5084963 1 18202005455694243170

> <PUBCHEM_SHAPE_MULTIPOLES>
164.8
2.77
1.67
0.58
0.48
0.08
0
0.14
0
-0.41
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.932

> <PUBCHEM_SHAPE_VOLUME>
93.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
