4837
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.4274    0.0012    0.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -0.0013   -0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.2016    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.2036   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.2004    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.2050   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881   -1.2758    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322   -2.0840   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.0818   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.2746    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.0828    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -1.2820   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.2835   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    2.0849    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.0021   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.0022    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4837

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
15 0.36
16 0.36
2 -0.9
3 0.27
4 0.27
5 0.27
6 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 cation
1 2 donor
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>
000012E500000001

>  <PUBCHEM_MMFF94_ENERGY>
-0.0469

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410584980668610230
20096714 4 18409731793635981091
21015797 1 9151173146993313057
21040471 1 18410576141277963145
5943 1 13423508014037512296

>  <PUBCHEM_SHAPE_MULTIPOLES>
113.52
1.64
1.54
0.64
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
211.445

>  <PUBCHEM_SHAPE_VOLUME>
68.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
