13095872
 OpenBabel05082101323D

 16 15  0  0  1  0  0  0  0  0999 V2000
    1.7914   -1.2568    0.0896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    1.0782   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    0.1150   -0.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7415   -0.0386    0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3183    1.4305    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.3283   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    0.1226   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371   -0.0155    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.2875   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.4988    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.5475   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -2.2202    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -1.4024   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -1.3356    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958   -0.8816   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    0.9748    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  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  7  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13095872

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
15 0.18
16 0.4
2 -0.68
3 0.23
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00C7D3C000000002

>  <PUBCHEM_MMFF94_ENERGY>
9.6013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9654993560096688034
16714656 1 17905613202961260054
18185500 45 18263645065464093058
20096714 4 18410299085806782329
21040471 1 18194685856295523253
23552423 10 18261678172179160062
24536 1 18337376231936356874
29004967 10 17901954371871948427

>  <PUBCHEM_SHAPE_MULTIPOLES>
121.46
2.36
1.71
0.65
0.05
0.02
0
-0.41
-0.03
-0.31
-0.02
-0.05
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.76

>  <PUBCHEM_SHAPE_VOLUME>
85.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
