10934
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -0.8671    1.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -0.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    2.0816    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -1.4727   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.0398   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.1794    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.4461    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.4463   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -1.8609    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10934

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 0.05
4 0.2
5 -0.11
6 0.18
7 0.18
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
00002AB600000001

>  <PUBCHEM_MMFF94_ENERGY>
4.0008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 10809344455294243543
16714656 1 9511166469673427130
20096714 4 9151179748352785268
21040471 1 9223232944354738592
23552423 10 10807922778707580224
29004967 10 11887685012605261647

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
2.93
1.48
0.62
0.19
0.52
0
-1.15
0
-0.23
0
-0.01
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.787

>  <PUBCHEM_SHAPE_VOLUME>
90.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
