NMPC 1381-p-Cresol (2879)
  -OEChem-12162307243D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.7722   -0.0003    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -1.2081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.2077   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.2081   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    0.0004   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -0.0002   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -2.1558   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    2.1556   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -2.1554   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    2.1524   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    0.8780    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -0.8828    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    0.0042   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -0.9206    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  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  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2879

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
16 0.45
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.08
8 0.14
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 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>
2

> <PUBCHEM_CONFORMER_ID>
00000B3F00000001

> <PUBCHEM_MMFF94_ENERGY>
17.8312

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410857663683748550
16945 1 18410573985214748166
18185500 45 18410570708117888510
21040471 1 18410856572556365958
23235685 24 18410852165909429216
23402655 69 18195226842810119093
23552423 10 18044093677538965702
2748010 2 18122343750781133038
29004967 10 18261118460583438393
5084963 1 18272089391921492488

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.13
1.36
0.6
0.37
0
0
0
0
-0.06
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.619

> <PUBCHEM_SHAPE_VOLUME>
92.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
