7364
  -OEChem-09042102203D

 11 11  0     0  0  0  0  0  0999 V2000
   -0.7861    1.4367    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.3653    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613    0.1656   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -0.9785   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.3299    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.4853   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -1.8265   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.6886    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.5542   -0.0003 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>
00001CC400000001

> <PUBCHEM_MMFF94_ENERGY>
4.9415

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410294709293019565
18185500 45 18263362653962530478
20096714 4 18409448063806727817
21040471 1 18266741268595715749
23552423 10 18260269672188241990
29004967 10 18338802345804472786
369184 2 15267340708457913918
5084963 1 18411699885068973296
5460574 1 9223237346817562274

> <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.95
1.34
0.62
1.46
0.18
0
-0.21
0
-0.43
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.528

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$