13357
 OpenBabel05082101303D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -1.6901    0.5115    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.4435   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    0.6516    0.5273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9277   -0.1553    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.7440   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.8622   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.2372    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -0.2090   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    1.0989    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    0.5095    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282   -0.9063    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.3445   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    2.4640   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    2.3047   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -1.6338   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.3673   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.1587   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.9682    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -0.6675   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180    0.5006   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13357

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
3
13
2
14
4
5
6
10
7
12
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000342D0000000B

>  <PUBCHEM_MMFF94_ENERGY>
10.685

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17458627877817412915
16714656 1 18336550400135920636
20096714 4 18189051065488338505
21040471 1 18268144447322471305
21293036 1 18333739017544111566
23552423 10 18263640843389817767
24536 1 18120923160246312626
29004967 10 18334014982146333784
5084963 1 18343301470350214385

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.38
1.4
0.79
1.68
0.34
0.01
-0.74
0.35
-0.38
0.25
-0.29
0.03
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.249

>  <PUBCHEM_SHAPE_VOLUME>
97.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
