91435
 OpenBabel05082101313D

 11 10  0  0  1  0  0  0  0  0999 V2000
   -1.2109    1.1672   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -0.4978   -1.1776 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6534    0.2555    0.8678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    0.1737    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5546   -1.0489    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.0498   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    0.5789    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -1.4414   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813   -1.8460    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.7973    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    0.8129   -1.3495 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
  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  CHG  1   2  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
91435

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
11 0.4
2 -0.9
3 -0.9
4 0.17
6 0.91

>  <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>
0001652B00000002

>  <PUBCHEM_MMFF94_ENERGY>
7.5958

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10447389587091000771
20096714 4 16154579491709429500
21040471 1 17972036942368097741
24536 1 17774726367885336880
29004967 10 17489313013680979459
5943 1 10748639439087627943

>  <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.96
1.01
0.94
0.02
0.16
0.12
-0.29
-0.21
0.53
0.07
-0.36
-0.07
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.096

>  <PUBCHEM_SHAPE_VOLUME>
67.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
