1049
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.4026   -0.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.2027    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.1487   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    0.0004   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    2.1521    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -2.1517   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.0585   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -2.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  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 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1049

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 0.15
11 0.15
2 -0.15
3 -0.15
4 -0.15
5 0.16
6 0.16
7 0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000041900000001

>  <PUBCHEM_MMFF94_ENERGY>
13.41

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410868658942444742
20096714 4 18338801250540287384
21015797 1 9295286140372509700
21040471 1 18338517409031510245

>  <PUBCHEM_SHAPE_MULTIPOLES>
118.5
1.56
1.53
0.6
0
0
0
0
0
0
0
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.637

>  <PUBCHEM_SHAPE_VOLUME>
67.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
