7916
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.0117   -0.7759   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.0952   -0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539   -0.0452    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.6957   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -0.0080   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -0.7433    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    1.1729    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.0602   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.6358    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -0.9163   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -0.9356    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -1.6797   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.1285    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.6360    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.7464    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7916

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
14 0.15
15 0.15
2 -0.57
3 -0.06
4 0.14
5 0.66
6 0.06
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001EEC00000004

>  <PUBCHEM_MMFF94_ENERGY>
17.3641

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18187653508831426127
20096714 4 18130502058382049728
21040471 1 17826215303540012997
23552423 10 17896325701329954130
24536 1 18338498811817895800
29004967 10 17989490693095168370
5460574 1 9511463312111850494

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.09
1.17
0.76
0.17
0.24
0
-0.82
-0.05
-0.18
-0.03
0.05
0.11
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.229

>  <PUBCHEM_SHAPE_VOLUME>
83

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
