12257
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2755   -0.0005   -1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.0004    0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668   -0.0002   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -1.2599    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    1.2603    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -0.0002   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -0.0005   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.4073    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.1415   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631   -1.2382    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.4079    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    2.1413   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    1.2392    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.0005   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  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
  4  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12257

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.06
2 -0.57
3 0.28
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00002FE100000003

>  <PUBCHEM_MMFF94_ENERGY>
11.4467

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11167127712357737923
20096714 4 17344345549374651553
21040471 1 18194694656894639261
24536 1 18411417310744074308
29004967 10 17986667284584413263
5943 1 14158673060841917781

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.81
1.17
0.97
0.47
0
-0.03
0
0.24
-0.62
0.22
0.15
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
201.277

>  <PUBCHEM_SHAPE_VOLUME>
71.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
