8025
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0253    0.9239   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.8172    0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.2393    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.6227   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.2767   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -0.3538    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.9957    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -1.1210    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -0.0177   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.3869   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    0.9084   -0.8615 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  6  1  0  0  0  0
  3  7  1  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 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8025

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
2 -0.57
3 0.28
5 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00001F5900000003

>  <PUBCHEM_MMFF94_ENERGY>
3.1031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9079115557287256197
21015797 1 9655302483998384384
24536 1 17312830402185334229
29004967 10 18187369873538789777
5943 1 8066955528512819369

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2.21
0.94
0.71
0.24
0.02
0.02
0.57
-0.12
-0.06
0
0.09
-0.01
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
157.402

>  <PUBCHEM_SHAPE_VOLUME>
60.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
