996
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3622    0.0001   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    0.0000    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.1559    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    2.1484   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.1486   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -0.0001   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.9203   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
996

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
2 0.08
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000003E400000001

>  <PUBCHEM_MMFF94_ENERGY>
15.2203

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18413102853331911583
20096714 4 18339080509377196298
21040471 1 18194683889284956164
23552423 10 17756721727895518302
29004967 10 18334019375760714497

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.19
1.47
0.6
0.7
0
0
0
0
-0.29
0
-0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.523

>  <PUBCHEM_SHAPE_VOLUME>
79.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
