579338
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8763    1.0258   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365    0.0907   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    1.3284   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -0.0210    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -1.1588   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.3624    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    1.0928    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.0821   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357    1.0866    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    1.8911   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    1.8908    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -1.3326   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.5513    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    2.0579    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    0.5516   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.7831    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -3.1562   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    2.0894    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
579338

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
10
9
3
8
7
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.15
16 0.15
17 0.15
18 0.06
2 0.05
3 0.26
4 -0.24
5 -0.3
6 -0.15
8 -0.15
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 cation
5 2 4 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
0008D70A00000005

>  <PUBCHEM_MMFF94_ENERGY>
7.8961

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18410569600000651267
21040471 1 18410574019669523012
241688 4 16970833585318149466
2748010 2 18410300215383194302
29004967 10 17760932840170552699
5084963 1 17986118641182645416

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.22
2.05
0.6
0.68
0.74
0
-2.08
0
-0.25
0
0.02
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
355.398

>  <PUBCHEM_SHAPE_VOLUME>
102.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
