12753
  -OEChem-04252401053D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.2883    0.0000    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0146    0.0001   -0.0004 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3131    1.1903   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -1.1902   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.2039    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.0808    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -2.0807   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    2.1473    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.1474    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.0001    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
12753

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.75
10 0.15
11 0.15
12 0.15
2 0.57
3 -0.06
4 -0.06
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 anion
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000031D100000001

> <PUBCHEM_MMFF94_ENERGY>
14.8664

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410864260927582118
18185500 45 18412821378334101911
20096714 4 18339080513693269098
21040471 1 18194683889306061668
23552423 10 17684945604565726974
29004967 10 18334019375734347241

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.15
1.48
0.59
0.71
0
0
0
0
-0.27
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.2

> <PUBCHEM_SHAPE_VOLUME>
77

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$