NMPC 1071-Gentisic acid (3469)
  -OEChem-12162303063D

 17 17  0     0  0  0  0  0  0999 V2000
    1.2911   -2.1013   -0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.4135    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    1.9236   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    0.0948    0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    0.1521    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -1.2205   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.0374    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.5500    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.7077   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.8224   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.6806    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    2.1094    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -2.7744   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.2079   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -3.0053   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.3225    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.2717   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3469

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00000D8D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9858

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16381955515879313109
13380535 76 18410849945749116195
14325111 11 18411136973949748536
16945 1 18339082695621194447
18185500 45 17184750736644465798
193761 8 18411421696016907895
21040471 1 18412826901698837889
23235685 24 18411693262229500273
23463225 33 18334850577035350106
23552423 10 18408605872302086646
23559900 14 18201729462135363836
241688 4 17402335871350630658
2748010 2 18339366253794284791
369184 2 17845370114587267392
5084963 1 18130231578574357826

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.52
2.01
0.62
0.18
0.43
0
-1.23
-0.21
0
0.17
0.06
-0.02
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.982

> <PUBCHEM_SHAPE_VOLUME>
112.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
