77129
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.1389    1.4374   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -1.1409   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -0.0301   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    0.0251    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    0.5277    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -0.8191    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.5407    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.5438   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.9851   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    1.0044    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -1.6148    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77129

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
10 0.15
11 0.15
2 -0.57
3 0.2
4 0.18
5 -0.11
6 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 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>
1

>  <PUBCHEM_CONFORMER_ID>
00012D4900000001

>  <PUBCHEM_MMFF94_ENERGY>
2.969

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9294992575057644513
16714656 1 18411144636318909420
20096714 4 18267022932440087720
21015797 1 9294127255253990344
21040471 1 18266740366599745124
29004967 10 18334019384398154329
5943 1 10138414480039110216

>  <PUBCHEM_SHAPE_MULTIPOLES>
122.35
2.26
1.35
0.62
0.91
0.24
0
-0.09
0
-0.27
0
0
0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
232.378

>  <PUBCHEM_SHAPE_VOLUME>
77.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
