14201804
  -OEChem-08092309383D

 21 22  0     1  0  0  0  0  0999 V2000
    1.1961   -0.7667    0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1964    0.7664    0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3715   -0.0003   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.6503   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    1.6503   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -1.8959    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    1.8962    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -0.5984    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.5988    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.2461    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    1.2458    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -0.0004    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -0.0003   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -2.6176   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.2230   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    1.2230   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.6174   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -2.3762    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -2.5622   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    2.5626   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.3765    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14201804

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 0.1
11 0.1
12 0.1
13 0.1
2 -0.19
3 -0.2
4 0.09
5 0.09
6 0.2
7 0.2
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D8B3CC00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5826

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410854365059194434
18185500 45 17834391602616208783
21040471 1 18267299829124046728
21922407 69 15215874690843863093
23235685 24 18339075982539941929
23552423 10 17901102237301264742
241688 4 17906175053276199907
2748010 2 18411136948010879981
5084963 1 18131069350494783155
66348 1 18410853261136554769

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
2.49
2.23
0.72
0.49
0
-0.01
0
0.12
-0.59
-0.22
0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
372.632

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
