NMPC 174-2,4-Deimethyl-1,3-Cyclopentanedione (580975)
  -OEChem-10102317053D

 19 19  0     1  0  0  0  0  0999 V2000
   -1.8080    1.3534   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.5300    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -0.9467   -0.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5706    0.9431   -0.2982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3228   -1.5411   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    0.5527   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.3920   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.2697    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    1.8303    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -1.3023   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.4084   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.8845   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -2.3614    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.8992    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -0.8033    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -2.3506    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    2.7680    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.3409    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    2.0737    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  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>
580975

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
2 -0.57
3 0.06
4 0.12
5 0.06
6 0.45
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0008DD6F00000002

> <PUBCHEM_MMFF94_ENERGY>
10.9419

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8051010591375632711
137420 1 11723019295049765951
16945 1 18114751408195547751
18185500 45 15598638577138856807
21040471 1 18118966884247343964
21922407 69 15647878457231815388
241688 4 16538203209050830506
24536 1 17678443380165697061
2748010 2 18339355370141460964
29004967 10 18272377446920099250

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.32
1.87
0.92
0.08
0.35
0.19
-0.35
0.52
0.18
-0.04
-0.22
0.09
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.392

> <PUBCHEM_SHAPE_VOLUME>
104.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
