1023
  -OEChem-05072402363D

 13 12  0     0  0  0  0  0  0999 V2000
    1.4687    0.0811   -0.0004 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.0811   -0.0003 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0002   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -0.0302   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -1.3525    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0307   -1.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    1.3525    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    1.2760    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -1.2766    0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.0818   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.5187    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -0.0811   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    1.5186    1.2831 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
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1023

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.51
10 0.5
11 0.5
12 0.5
13 0.5
2 1.51
3 -0.54
4 -0.77
5 -0.77
6 -0.77
7 -0.77
8 -0.7
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 5 8 anion
4 2 6 7 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000003FF00000001

> <PUBCHEM_MMFF94_ENERGY>
-55.6655

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.67

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18410575131907719332
21040471 1 17749378256962565591
23552423 10 16988844981645316263
24536 1 18260266356204321185
5084963 1 17895199947282908658

> <PUBCHEM_SHAPE_MULTIPOLES>
151.83
3.49
1.23
1.17
0
0
0.22
0
0.63
0
-0.53
0
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
257.52

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$