NMPC 693-Butanoic acid (264)
  -OEChem-12012308313D

 14 13  0     0  0  0  0  0  0999 V2000
    2.1010   -0.8632   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.2475    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.4139   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -0.6148    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -0.2191    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.0358    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.0038   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.1203    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.1927    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.2984   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.7828    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.9021   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    0.5536   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -0.4250   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
264

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
3
7
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.5
2 -0.57
4 0.06
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000010800000001

> <PUBCHEM_MMFF94_ENERGY>
0.0944

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150876287628364454
20096714 4 18411419556874878345
21040471 1 18266178520447546688
29004967 10 18340206297694173034
5460574 1 9295287244284690759

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.36
1
0.58
1.45
0.14
0
-0.34
0.01
-0.39
0
0.06
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.098

> <PUBCHEM_SHAPE_VOLUME>
73.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
