521873
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7217    1.2092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.6281    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.3488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -1.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -1.0108    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -2.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -1.5137    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -1.0127    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.0154   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907    2.1227    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    2.1247   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    1.1860   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    1.5667   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521873

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
10 0.15
16 0.18
2 -0.28
3 -0.04
4 -0.04
5 -0.15
6 -0.15
7 0.41
8 0.18
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007F69100000004

>  <PUBCHEM_MMFF94_ENERGY>
5.6048

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410575063193660096
14390081 3 18341893021682872856
19973954 147 18411140276969470756
20096714 4 18338235946939636538
20653085 51 18270412598018604176
21040471 1 18338798914067639267
23552423 10 18334857216801802814
369184 2 16081916178649933280
5084963 1 18201434731728709770

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.53
1.7
0.62
1.73
0.08
0
1.64
0
-0.45
0
0.03
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.743

>  <PUBCHEM_SHAPE_VOLUME>
100.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
