NMPC 288-2-Pyridinecarbonitrile (7522)
  -OEChem-10132317303D

 12 12  0     0  0  0  0  0  0999 V2000
   -0.0748   -1.1843   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    0.0157    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.2298   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    0.0383   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -0.0772    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    2.1929   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.0737    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -0.1538    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691   -2.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7522

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.62
10 0.15
11 0.15
12 0.15
2 -0.56
3 -0.15
4 -0.15
5 0.38
6 -0.15
7 0.16
8 0.48
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 3 4 5 6 7 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>
1

> <PUBCHEM_CONFORMER_ID>
00001D6200000001

> <PUBCHEM_MMFF94_ENERGY>
14.0371

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341039826234136056
14325111 11 18410856521322771972
16714656 1 18410575084684203941
21040471 1 18266459802214162465
23552423 10 18115869774993490668
29004967 10 16343708733229200414
369184 2 18413103961596880848

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.35
1.31
0.6
2.27
0.01
0
-0.04
0
-0.58
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.886

> <PUBCHEM_SHAPE_VOLUME>
85.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
