7364
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.2135    1.3388    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    0.3663   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.2797    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -1.1853    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -0.5419   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488    0.8309   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -0.5291    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -2.2591    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140   -1.0595   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    1.5596   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.5871    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7364

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.06
2 -0.57
3 -0.05
4 -0.15
5 -0.15
6 -0.11
7 0.59
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 5 6 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>
00001CC400000002

>  <PUBCHEM_MMFF94_ENERGY>
5.4624

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338508758977744074
14390081 3 18343579651039692160
16714656 1 18411702075533812789
18185500 45 18334857246539123542
20096714 4 18265896865040031107
21040471 1 18266459793608332161
23552423 10 18260834743834622878
29004967 10 18335146418044546266
369184 2 16153423956602051736
5460574 1 9223234043882268578

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.91
1.33
0.62
1.26
0.18
0
0.07
0
-0.32
0
-0.04
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
278.762

>  <PUBCHEM_SHAPE_VOLUME>
85.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
