20362516
 OpenBabel05082101323D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.6757    1.4397   -0.4724 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -0.8524   -0.7460 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.1901    0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9460    1.3075    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.8895    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.1701   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.6451   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.3618    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    1.7964    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    1.8358   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -1.9152    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -0.0298    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.6822    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -0.5984   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -0.1110   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  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>
20362516

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.33
11 0.15
15 0.18
2 -0.41
3 0.37
4 0.23
5 -0.29
6 -0.04
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0136B51400000002

>  <PUBCHEM_MMFF94_ENERGY>
6.876

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11984492089324525320
14390081 3 11963389652379359391
16714656 1 18336273327268638334
20653085 51 15213884648033864950
20711978 78 17988629843920115228
21040471 1 17902223752094081409
23552423 10 17825954719405802706
29004967 10 17561079172860723714

>  <PUBCHEM_SHAPE_MULTIPOLES>
151.76
2.94
1.49
0.86
0.15
0.54
0.05
-1.14
0.66
0.05
0.07
-0.22
-0.02
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.546

>  <PUBCHEM_SHAPE_VOLUME>
99

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
