12247
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -0.8051    1.3594   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.0329   -0.3941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2037   -0.7230   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -0.6008    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -0.5866    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    0.5840    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.1480   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -0.2913   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.7872   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.6849    0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.3669    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -0.1472    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.5012    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    1.7190   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.5995    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.5373    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12247

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
13 0.15
14 0.4
15 0.15
16 0.15
2 0.28
3 0.14
5 -0.29
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00002FD70000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.4784

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 17632855343350739782
16714656 1 18200317761380732900
20096714 4 16702310056808389746
21040471 1 17607810495652381349
24536 1 18040428867670607014
29004967 10 18188776170396153275
5943 1 10514887776901745591

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.2
1.1
0.97
0.49
0.22
0.08
0.15
0.59
-0.01
-0.14
-0.23
-0.11
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.262

>  <PUBCHEM_SHAPE_VOLUME>
76.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
