8062
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -2.1035   -1.0267    0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -1.0267   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    1.1110   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    1.1111    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.0844   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.0844    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    2.0109   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    1.1592   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    2.0111    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    1.1594    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  3  0  0  0  0
  2  6  3  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  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8062

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
3 0.2
4 0.2
5 0.36
6 0.36

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <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>
00001F7E00000003

>  <PUBCHEM_MMFF94_ENERGY>
1.3391

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223231849122377281
16714656 1 18044096752498458669
21040471 1 17759230804523468948
24536 1 18338497699416188801
29004967 10 18341047509941262424

>  <PUBCHEM_SHAPE_MULTIPOLES>
113.52
2.75
1.32
0.65
0
0.1
0
-1.29
0
0
0
0
0.07
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
204.92

>  <PUBCHEM_SHAPE_VOLUME>
68.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
