15290
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5497    0.0174    0.4957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.1971   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    1.1367   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -1.3024    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.3011    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -1.1394   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    0.1837    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.5220   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    1.9964   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.1595   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -2.2841   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -1.2955    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    1.3029    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    2.2719    0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.1799   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.9734    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.4954   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.0339    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.8746   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15290

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
19 0.18
2 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 2 3 4 5 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
00003BBA00000003

>  <PUBCHEM_MMFF94_ENERGY>
10.2557

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18335140916513141404
20096714 4 18270960266409801459
21040471 1 18194966472289324228
29004967 10 18260270732870941489

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
2.68
1.47
0.8
1.3
0
-0.02
0.07
0.55
-0.37
-0.02
0.1
-0.08
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
270.559

>  <PUBCHEM_SHAPE_VOLUME>
94.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$