10823
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.7946   -0.9654    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650   -0.7077    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -0.3087   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.0314   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -1.2602   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    1.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.3477    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.3207   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.3195    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.1101    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    0.1262    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    1.1092   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    1.8505   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -2.3217   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.4122    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    0.5622    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10823

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
14 0.15
15 0.15
16 0.15
17 0.15
2 0.14
3 -0.14
5 -0.15
6 0.16
7 -0.15
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 4 hydrophobe
6 1 3 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
00002A4700000004

>  <PUBCHEM_MMFF94_ENERGY>
18.5567

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18271241715938637193
18185500 45 18341892999949398095
20096714 4 18339642372630045186
21040471 1 18194401327760588932
23402655 69 18341035330189711749
23552423 10 18334016111532945271
29004967 10 18334580148081333659
5084963 1 18199753716041742059

>  <PUBCHEM_SHAPE_MULTIPOLES>
159.66
3.34
1.4
0.61
1.75
0.03
0
0.29
0
-0.35
0
0.02
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
323.389

>  <PUBCHEM_SHAPE_VOLUME>
92.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
