14505
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.7468    1.0811    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.2043   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0545   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -1.1657   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    0.0805    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.6817   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -1.1546    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.6907    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927   -2.1985   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.2606   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -1.7496   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -1.7500    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.8345    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757    1.4892    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14505

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
14 0.15
2 -0.57
3 0.05
4 -0.15
5 0.59
6 -0.15
7 0.06
8 -0.01
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000038A900000002

>  <PUBCHEM_MMFF94_ENERGY>
6.82

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338518676226087388
14390081 3 18271805786704572880
20096714 4 18409730633963156192
21040471 1 18410856572582733217
23552423 10 18260831513860817822
24536 1 18337938065314338762
29004967 10 18189058762043170931
369184 2 18342453750995549995
5084963 1 18271522009561808731

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.3
1.33
0.59
0.64
0
0
0.23
0
0.19
0
-0.02
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.8

>  <PUBCHEM_SHAPE_VOLUME>
89.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
