26331
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.2233   -1.0064    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.9155    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.7322   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.4599    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -1.3502   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    1.3465    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    1.3462   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -1.0857   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -1.0856    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    2.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -2.4120   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.6832   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26331

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
14 0.15
15 0.15
16 0.15
2 -0.62
3 0.14
4 0.17
6 0.16
7 0.16
8 0.16

>  <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>
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>
2

>  <PUBCHEM_CONFORMER_ID>
000066DB00000003

>  <PUBCHEM_MMFF94_ENERGY>
16.935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408882936621392189
14325111 11 18410856585668244581
18185500 45 18341328873222338987
20096714 4 18411419531231597152
21040471 1 18338797947926799012
23552423 10 18189342272734308839
29004967 10 18336549330504473753
5084963 1 18412263934602594161

>  <PUBCHEM_SHAPE_MULTIPOLES>
154.67
3.32
1.37
0.6
1.71
0.02
0
0.32
0
-0.33
0
0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.052

>  <PUBCHEM_SHAPE_VOLUME>
90.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
