526177
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2524    0.8822   -0.0425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -0.7268    0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    1.5064    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    0.6474   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.4871    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.7262    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -2.0700   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.9510    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    2.3074   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.9252    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.7350   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.6453    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -2.0198   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -2.6207   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    2.2178    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526177

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
15 0.18
2 -0.36
3 0.14
4 0.28
5 -0.04
6 -0.06
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 3 4 5 6 rings

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0008076100000001

>  <PUBCHEM_MMFF94_ENERGY>
10.9802

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18265618873503473524
18185500 45 17184473114100516711
21040471 1 18338515347610744968
23552423 10 18263368005697730542

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.24
1.92
0.62
0.65
0.88
0.01
-0.77
0.08
0.25
-0.02
0.04
-0.02
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.113

>  <PUBCHEM_SHAPE_VOLUME>
89.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
