556916
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.5617    1.0477    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    0.9350   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.1660    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069    0.3713    0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    1.1891    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.9857    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -1.1538   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.1124   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -0.3500   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    2.2570    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.9930    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -1.7939    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -2.0818   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    0.4967   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.5180   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
556916

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
10
5
2
7
6
4
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.43
3 -0.57
4 -0.04
5 0.46
6 -0.15
7 -0.15
8 -0.01
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00087F7400000008

>  <PUBCHEM_MMFF94_ENERGY>
15.6644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18263649639514306804
15310529 11 17749116590332722142
18185500 45 18336827481419356722
21040471 1 18409441484185972673
23552423 10 18261956365758515599
29004967 10 16845577525671856584
369184 2 18201719565501708131
5084963 1 18040996237145336893

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.55
1.36
0.7
0.3
0.02
0
0.62
0.43
0.11
-0.1
0.12
-0.01
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
345.065

>  <PUBCHEM_SHAPE_VOLUME>
96.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
