8073
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.5793   -0.9310    0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.0899   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.2473   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -1.0646   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    0.6170    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.0413    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.0811   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.0968   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.3371   -1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -1.8819   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.2013    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    1.4918    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    0.8655    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -0.2058    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8073

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
13
11
12
15
3
2
4
9
10
8
5
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
2 -0.57
4 0.28
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001F890000000D

>  <PUBCHEM_MMFF94_ENERGY>
12.9109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122365715444448956
20096714 4 18341898441651759181
21040471 1 18335427828644148653
24536 1 18041008340194430551
29004967 10 12179847190940620132
5943 1 8330479392967416126

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.21
1.15
0.84
0.21
0.12
0
-0.69
-0.26
-0.07
0.06
0.14
-0.01
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
198.246

>  <PUBCHEM_SHAPE_VOLUME>
72.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
