444683
 OpenBabel05082101313D

 15 14  0  0  1  0  0  0  0  0999 V2000
    0.9256   -1.1924   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.0662    0.4586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8983   -0.0423    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.1995   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    0.1014   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.1746    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -0.9827    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    0.7737    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.2401   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    2.1001    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.2159   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -0.6711   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    1.0827   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.0034   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.1896   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  1  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
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444683

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006C90B00000003

>  <PUBCHEM_MMFF94_ENERGY>
2.2343

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 7996813485483027290
20096714 4 18042681887044273981
21015797 1 10809623765670376800
24536 1 18410009935955505585
29004967 10 18337958869998946147
5943 1 13032637192419639144

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.84
1.11
0.85
0.58
0.02
0.06
-0.32
-0.27
-0.47
-0.17
0.13
0.03
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
164.152

>  <PUBCHEM_SHAPE_VOLUME>
66.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
