612
 OpenBabel05082101303D

 12 11  0  0  1  0  0  0  0  0999 V2000
   -1.1823   -1.1211   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6487   -0.7767    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.1164   -0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.2757    0.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5808    0.9450    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    0.1121    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.8118    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    1.6603    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    0.6524    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.4571   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -1.4466   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.5152    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
612

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.4
12 0.5
2 -0.65
3 -0.57
4 0.34
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

>  <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>
0000026400000004

>  <PUBCHEM_MMFF94_ENERGY>
7.0076

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11527648800613727906
16714656 1 17977676311779335670
20096714 4 18335999609055839097
21015797 1 9438588772133410945
21040471 1 17987246538228266105
24536 1 17895192272002180120
29004967 10 17313393257870910976
5943 1 13280326689311846033

>  <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.97
1.18
0.77
0.03
0.01
-0.01
0.12
0.22
-0.15
-0.19
-0.01
-0.03
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
192.738

>  <PUBCHEM_SHAPE_VOLUME>
68.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
