107689
  -OEChem-06042102383D

 12 11  0     1  0  0  0  0  0999 V2000
   -1.3875    1.1182    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.0368    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.1148   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -0.1118    0.4002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3669   -1.1626   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    0.0781    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.3748    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -0.8968   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.2376   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.1472   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    1.7604    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -0.9049    0.0279 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  0  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>
107689

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <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>
1

> <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>
0001A4A900000001

> <PUBCHEM_MMFF94_ENERGY>
0.8935

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.438

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10882213463391423711
16714656 1 17834121844547879414
20096714 4 18336275552093508545
21015797 1 9294747366747806130
21040471 1 18127414453679839017
24536 1 17822010959906025104
29004967 10 17974854178968806643
5943 1 13887759558962219011

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
1.93
1.31
0.68
0
0.05
0.01
-0.19
0.17
0.1
0.03
0.04
-0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
192.969

> <PUBCHEM_SHAPE_VOLUME>
68

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
