26332
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.1495   -0.7777   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    1.6763    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    0.3601    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    0.4004   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -1.0669    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -0.7070   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373    1.6057    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    0.4984    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.9894    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693    0.8842    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    0.8839   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -1.6214   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -1.0454    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -1.6211    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    2.5570    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    0.5634    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -2.0590   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -2.0603    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -2.8469   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26332

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
15 0.15
16 0.15
2 -0.62
3 0.14
4 0.17
6 0.17
7 0.16
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
6 1 2 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000066DC00000003

>  <PUBCHEM_MMFF94_ENERGY>
18.5093

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18339088072962447182
16945 1 18338516451332892037
18185500 45 18413387622569539847
20645477 70 18410848902605320271
20653091 64 18410578378924100800
20871998 22 18198630934197273518
21040471 1 17762055845137672768
23552423 10 18261680285197412223
241688 4 18192995907081991392
2748010 2 18338793399334828196
29004967 10 18409167722780563193

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.4
1.92
0.6
1.77
0.04
0
1.43
0
-0.77
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.706

>  <PUBCHEM_SHAPE_VOLUME>
103.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
