2724626
 OpenBabel05082101313D

 16 16  0  0  1  0  0  0  0  0999 V2000
    0.5854   -1.3343    0.2331 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.4166   -1.3416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.4731    0.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0268    0.2476   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    0.0843    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    1.1685   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    0.5673   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.7899    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.5390   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.9921    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    0.5959    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    0.3810    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    2.2239   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    1.1032   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -1.4878    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.1043   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724626

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
7
6
2
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
13 0.15
14 0.15
15 0.15
16 0.18
2 -0.41
3 0.41
4 -0.14
6 -0.15
7 -0.15
8 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0029931200000004

>  <PUBCHEM_MMFF94_ENERGY>
9.0039

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18263063531255364327
12932741 1 17312821576011573823
12932764 1 18059860549416238976
18185500 45 18272924994983543167
21040471 1 18335988683028056312
23552333 60 18129078152274921183
24536 1 17821447941354634701
29004967 10 18186810149179706256
5084963 1 18272360997000014388

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
3.61
1.22
1.12
0.38
0.17
0.05
0.13
-0.32
-0.43
-0.01
1
0.07
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.16

>  <PUBCHEM_SHAPE_VOLUME>
110.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
