27457
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.3475   -1.2784    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.4795   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.5636   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.0598    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    0.9233   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    2.4015    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.7221    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.8586   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    1.1849    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.1824   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -1.2025   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.1513   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -1.2002    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    2.7228    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    2.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    2.7239   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.7973    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -1.2160   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27457

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
18 0.15
19 0.15
2 -0.62
3 0.14
4 0.17
5 0.17
7 0.14
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 1 2 4 5 8 9 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>
00006B4100000002

>  <PUBCHEM_MMFF94_ENERGY>
20.0812

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18338516447011440551
18185500 45 18340767048576774983
193761 8 17690279730534712742
21040471 1 17762055836421066176
23552423 10 17972891262807992670
241688 4 18194686964434035240
2748010 2 18339357448794589516
29004967 10 18409168775015876227
5084963 1 18202004382073731961

>  <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3
2.05
0.6
1.84
0.86
0
-0.87
0
-0.56
0
0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.852

>  <PUBCHEM_SHAPE_VOLUME>
102.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
