7363
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8470   -0.4893    0.3057 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    1.1203    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    0.1968   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    0.7112   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -1.0673   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.9103    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.4385    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    0.9385   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    1.6334    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156   -1.9939   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.6832    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    1.0409    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -0.5211    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7363

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
10 0.15
11 0.15
12 0.15
13 0.18
2 -0.28
3 -0.04
4 0.41
5 -0.15
6 -0.15
7 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 3 5 6 7 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>
00001CC300000003

>  <PUBCHEM_MMFF94_ENERGY>
3.0961

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411421712932539286
21040471 1 18269284469124072045
23552423 10 18187648071640115286
29004967 10 16008749125829506740
369184 2 16415755323571614914
5460574 1 9151176450144904066

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.4
1.18
0.66
2.03
0.05
-0.01
0.39
-0.39
-0.18
0.02
0.08
0.02
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.822

>  <PUBCHEM_SHAPE_VOLUME>
88.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
