11124
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.8676   -0.7432   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    1.4805    0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.0491   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.5223    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.3535   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -0.5193    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.8195   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -0.8254   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934    0.2589    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -0.7846    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -1.4029    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.4678    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -0.1784    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    0.2094   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  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
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11124

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
5 0.66
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 4 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>
00002B7400000002

>  <PUBCHEM_MMFF94_ENERGY>
4.0501

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511454532998107527
16714656 1 18201720622195668374
20096714 4 17843128262113213225
29004967 10 18410294700655670786
5460574 1 10303813185239926678
5943 1 17174948216720558917

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.82
1.07
0.73
0.1
0.33
-0.02
-0.95
0.41
0.17
0.1
-0.19
-0.03
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
197.681

>  <PUBCHEM_SHAPE_VOLUME>
74

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
