NMPC 214-2-Acetylcyclopentanone (98471)
  -OEChem-10132317033D

 19 19  0     1  0  0  0  0  0999 V2000
    0.6946    1.9917   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.0740    0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -0.2644   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4347   -1.5008    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -1.2949    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.1851    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    0.7869   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.0309    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.0086   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.3778   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168   -2.4261   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -1.5697    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.5274   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.9325    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.5849   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.3752    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -1.2740   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985   -1.8944    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.6031    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98471

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
9
6
3
2
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.57
3 0.12
6 0.06
7 0.45
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
8

> <PUBCHEM_CONFORMER_ID>
000180A700000001

> <PUBCHEM_MMFF94_ENERGY>
8.1832

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18337939130545518650
16945 1 18338800138159776846
18185500 45 18411418367237528643
20653091 64 18335142020040161722
21040471 1 17832988621600308900
23552423 10 18408326592074633375
241688 4 18265330616620279042
2748010 2 18339075982524033438
29004967 10 18260549991718393434
5084963 1 18273217533764307883

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.09
1.69
0.69
1.08
0.28
0
-0.63
-0.21
-0.32
0.02
0.04
0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.981

> <PUBCHEM_SHAPE_VOLUME>
103.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
