NMPC 471-6-Hydroxy-2-cyclohexanone (52940166)
  -OEChem-11112300563D

 18 18  0     1  0  0  0  0  0999 V2000
    1.0733    0.2530   -1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.2219   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.0655    1.7647 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.5670    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.0519   -0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6716    0.6887    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.5149    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    1.0618   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.3750   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.5839   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.1983    0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.4831    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.5417    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.1954   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.9355    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -2.2118   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.5708   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    1.0578   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
52940166

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.29
11 0.91
16 0.15
17 0.15
18 0.4
2 -0.57
3 -0.9
4 -0.9
5 0.37
6 0.06
7 0.14
8 0.45
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
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>
1

> <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>
0327CD8600000001

> <PUBCHEM_MMFF94_ENERGY>
12.0206

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 14497729684710999343
12423570 1 15829931215923974364
13024252 1 17023454249086621410
137420 1 8916794977859287372
13839132 238 17274840012124444321
16945 1 18337952268760890486
18185500 45 18262517121057664059
20653091 64 17830446542269517467
21040471 1 18126584339807415191
29004967 10 15791723113939084402
5084963 1 17773856654266945648
54338 74 18265314248716269523

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
2.67
1.61
1.21
0.13
0.35
0.06
-0.64
0.58
-0.56
-0.33
0.48
0.15
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.996

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
