7938
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0001   -1.0411   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7635    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434   -0.3276   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -0.3276   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -1.0834    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.0837    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.8380   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -0.8400    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -2.1634   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115   -0.8401    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -0.8386   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -2.1636   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    1.6307    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    1.6307    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7938

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.17
4 0.17
5 0.14
6 0.16
7 0.14
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_CONFORMER_ID>
00001F0200000001

>  <PUBCHEM_MMFF94_ENERGY>
18.226

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340189839553535834
16714656 1 18122630448596344116
18185500 45 18410292514475151427
21040471 1 17041479990594416321
23552423 10 18188215299470796558
241688 4 18409448055180065168
29004967 10 18263926712149435123

>  <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.86
1.65
0.6
0
0.45
0
-1.4
0
0
0
0
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.239

>  <PUBCHEM_SHAPE_VOLUME>
90.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
