25916
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.3144   -1.0167   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    1.7586    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.1453    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -0.7306    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.2178    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -2.2573   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.4758   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    2.1705   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.8874   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -1.4085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.3917    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.3914   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -2.6551   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912   -2.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -2.6556    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    2.0355    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    3.2064    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    2.0361   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    1.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -1.2500   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -1.2522    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.4512   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25916

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 1 2 3 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000653C00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.632

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18410582807367854566
161256 15 18269279130490272660
16945 1 18410855473013187108
18185500 45 18053383489620382599
193761 8 18410574006753251940
20645476 183 17538033297420999238
20871998 184 18200873972230039910
21040471 1 18050286959970940448
23552423 10 18260552242333977990
23559900 14 18054511297590587486
241688 4 18409168830797749217
2748010 2 18411696578097162188
29004967 10 18120654901026474659

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.27
2.49
0.6
0.98
0.11
0
-1.4
0
-1.23
0
-0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.404

>  <PUBCHEM_SHAPE_VOLUME>
115

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
