11428
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.9993    1.5447    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    0.6370   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.6745   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.3926    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.3473    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.5526   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.0872   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.3686   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.4509   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.3611    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.0442    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -2.2196    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -1.7135    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -0.6864    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -0.5649    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -1.5797   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -0.2320   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    1.3059    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  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  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11428

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 6 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>
00002CA400000007

>  <PUBCHEM_MMFF94_ENERGY>
3.9707

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9943267946535584870
16714656 1 18263650558637275556
20096714 4 17910665475986311932
21040471 1 18051126995512983260
24536 1 18335967732109014692
29004967 10 18120652701924104338
5943 1 12993563220722566749

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.18
1.43
0.83
0.9
0.3
-0.03
-0.81
0.14
-0.49
0.15
-0.1
-0.08
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
202.775

>  <PUBCHEM_SHAPE_VOLUME>
79.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
