8314
 OpenBabel05082101303D

 17 16  0  0  1  0  0  0  0  0999 V2000
    2.1162    0.0457   -0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0567    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    0.7261   -0.3590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0677   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.5493    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.0082    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.1884    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    1.4075   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.6561   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.6282   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.9358    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    2.1430    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.2461    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -1.8182    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -0.4892    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -1.4863   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.5542   -0.4163 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  6  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>
8314

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
10
8
7
4
9
6
5
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>
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>
0000207A0000000A

>  <PUBCHEM_MMFF94_ENERGY>
7.0338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8358264773492653141
16714656 1 17918002658653990213
18185500 45 18188762855913184923
21040471 1 17482832260086933729
23552333 60 18040990700869202019
24536 1 18126273156325731358
29004967 10 18059859531482466590
5943 1 17901098625218022488

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.25
1.33
0.99
0.12
0.5
0.01
-0.78
-0.29
-0.3
0.4
0.01
-0.01
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.125

>  <PUBCHEM_SHAPE_VOLUME>
84.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
