273
  -OEChem-04242414133D

 21 20  0     0  0  0  0  0  0999 V2000
   -3.7146    0.3527   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.3527    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.4853   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3774   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.3774    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.4874    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.4874   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.1366   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.1365    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    1.0110   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.0475    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.0112    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    1.0472   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -1.1113    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -1.1580   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -1.1113   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -1.1580    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7024    0.9445   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.9885    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    0.9446    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.9884   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
16
8
13
10
5
17
2
14
9
7
6
12
3
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
18 0.36
19 0.36
2 -0.99
20 0.36
21 0.36
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <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>
0000011100000001

> <PUBCHEM_MMFF94_ENERGY>
-7.2366

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856563940057601
14325111 11 18410855460133605442
14390081 3 18411416202531845977
5460574 1 9223231845017216610

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
6.25
0.77
0.59
0
0.04
0
-0.5
0
0
0
0
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
229.332

> <PUBCHEM_SHAPE_VOLUME>
87.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$