98330
 OpenBabel05082101313D

 16 16  0  0  1  0  0  0  0  0999 V2000
    0.9557    1.3640    0.9072 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.3640    0.9071 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.0230   -1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -0.0228   -1.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.1183    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4887    0.1184    0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8211    1.4103    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.4105    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.2204    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.2204    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    2.1913   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    1.7632    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474   -2.1916   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -1.7634    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.9097   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.9095   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
98330

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
6
4
12
9
10
5
7
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
15 0.4
16 0.4
2 -0.46
3 -0.68
4 -0.68
5 0.51
6 0.51
7 0.23
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 1 2 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001801A0000000B

>  <PUBCHEM_MMFF94_ENERGY>
13.8025

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15036293402199154474
137420 1 15315116979755289595
18185500 45 17690268314247831203
20711978 78 17556601042136172035
21040471 1 18260833661317832393
24536 1 18040998397292321218
29004967 10 17487925425827738274
5084963 1 17676485029739910699
5943 1 13872063137059137587

>  <PUBCHEM_SHAPE_MULTIPOLES>
160.6
1.98
1.68
1.26
0
0
-0.38
0
-0.15
0
0.53
0
0
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.923

>  <PUBCHEM_SHAPE_VOLUME>
105.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
