172843
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.5498    0.2051   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.9815    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.1831    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    1.0611   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -1.3389   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    1.3437   -0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2769    0.0220    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -0.5046   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -1.0697   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    2.4458    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    1.9432   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.9041   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.5636   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.2432    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    1.6989   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    0.1603    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8468    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.8988    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    0.3175   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -1.4092    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316   -0.6713   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    2.6573    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825    3.3711    0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    2.1496    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
172843

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
6 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 7 8 hydrophobe
6 1 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0002A32B00000003

>  <PUBCHEM_MMFF94_ENERGY>
26.6424

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13701462204213292495
13024252 1 16955367962178323222
14817 1 8784211184273116376
16945 1 18339355374520570807
18185500 45 18342461451761271879
21040471 1 17615972544006340996
21922407 69 17703525366609872459
23552449 1 17978499841477294766
241688 4 18194678159714077123
2748010 2 18266451010458149972
29004967 10 18187374228609299555
5084963 1 17690864653255983997

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.55
2.15
1
1.06
0.58
0.33
-0.47
-0.06
-1.48
0.1
0.31
-0.22
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
383.71

>  <PUBCHEM_SHAPE_VOLUME>
116

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
