21954
 OpenBabel05082101303D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.6574   -0.0109    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -0.0111    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.1871   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.1870    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.0336    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.0336   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    1.2316    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    1.2317   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -2.1004   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -2.1002    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    2.1603    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    2.1603   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21954

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.37
11 0.15
12 0.15
2 -0.57
3 -0.43
4 -0.43
5 0.62
6 0.62
7 -0.14
8 -0.14
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000055C200000001

>  <PUBCHEM_MMFF94_ENERGY>
16.9522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.911

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410577283865721580
18185500 45 18410853282590337743
20096714 4 18338799025778915531
21040471 1 18266458904460444101
23552423 10 18044946670828964174
29004967 10 18261399939892104569

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.94
2.84
1.31
0.57
0
0.08
0
-0.16
0
0
0
0
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
293.755

>  <PUBCHEM_SHAPE_VOLUME>
80.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
