6950479
 OpenBabel05082101313D

 17 16  0  0  1  0  0  0  0  0999 V2000
    2.1591   -0.2589   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    1.5358   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.6217    0.5284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4849    0.0807    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -1.7466   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    0.6662   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3445    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -1.0258    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.8889    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170   -0.6272    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -1.3691   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -2.3843   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -2.3872   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617    1.3966   -1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -0.1150   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    1.1822   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    0.3707   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6950479

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.5
2 -0.57
3 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
1 6 hydrophobe
3 1 2 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006A0E4F00000007

>  <PUBCHEM_MMFF94_ENERGY>
6.8214

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11896181909552385899
16714656 1 18409736123247852134
18185500 45 17044018758584647950
20096714 4 18335139829654378361
21040471 1 18411699915160033664
24536 1 17201663235476836904
29004967 10 18266188244242994547
5084963 1 18260272987850104209
5943 1 12078722228853401115

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.29
1.48
0.81
0.03
0.32
0.04
-0.51
-0.19
-0.1
-0.28
0.25
0.06
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.768

>  <PUBCHEM_SHAPE_VOLUME>
84.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
