522674
 OpenBabel05082101313D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -0.1529    1.4259   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -0.0207    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.1413   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.0249   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.8011    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.5621    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218   -2.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -1.5198    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    1.0920    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.3472    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522674

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.18
2 -0.24
3 -0.15
4 0.1
5 -0.15
6 -0.11
7 0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0007F9B200000001

>  <PUBCHEM_MMFF94_ENERGY>
2.925

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411140225234483036
20096714 4 18338517409047152634
21040471 1 18194682566345410180
23552423 10 18260553286227633526
29004967 10 18337679705830633322
5460574 1 9295293837201895426

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
2.65
1.38
0.64
1.55
0.21
0
-0.09
0
-0.32
0
0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
242.803

>  <PUBCHEM_SHAPE_VOLUME>
83.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
