5356697
 OpenBabel05082101313D

 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.9425    1.1865   -0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -1.2386   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -1.1083    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -0.1041   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    0.2457    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.0188    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -2.2250   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -1.9605    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.1768   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.3339    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.8429    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.1346    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356697

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.15
12 0.15
2 -0.15
3 -0.14
4 -0.15
5 0.5
6 -0.3
7 0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051BC9900000004

>  <PUBCHEM_MMFF94_ENERGY>
27.9026

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17977961398812960332
20096714 4 18340208496564324274
21040471 1 18409168779237009821
5943 1 16444760573335155782

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.84
1.44
0.68
0.19
0.06
-0.02
-0.31
-0.1
-0.1
0.04
0.03
-0.04
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
222.286

>  <PUBCHEM_SHAPE_VOLUME>
71.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
