10887828
 OpenBabel05082101313D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1985    0.4971   -0.6604 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.8204   -0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    1.1370    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.8696    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0559    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.4333    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    2.0033   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -1.6811    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -1.2717    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.5211    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.1412    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10887828

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
11 0.06
2 -0.57
3 0.29
4 0.23
5 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00A6229400000007

>  <PUBCHEM_MMFF94_ENERGY>
6.8918

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8934999274000086073
16714656 1 17750236919936111253
20096714 4 8502379935693203561
21015797 1 8568159344085482168
24536 1 18339911671453813873
29004967 10 18343863337665915552
5943 1 11421355292014957125

>  <PUBCHEM_SHAPE_MULTIPOLES>
100.88
2.12
1.19
0.83
0.2
0.08
0.04
-0.55
0
0.12
-0.03
0.06
0.01
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
162.41

>  <PUBCHEM_SHAPE_VOLUME>
71.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
