6429016
 OpenBabel05082101313D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0745   -0.0128   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    1.0992   -0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    0.7943    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -0.7544    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.0293   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -1.1389    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.0010   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.0410    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    1.2141    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    1.1823   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.1238    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -1.1559   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    2.0301   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -2.1537    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    0.0862    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.8619    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.9306    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  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
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429016

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
5
4
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.4
14 0.15
2 -0.87
3 0.37
4 0.14
5 0.11
6 -0.29
7 0.49
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_CONFORMER_ID>
0062195800000005

>  <PUBCHEM_MMFF94_ENERGY>
27.5783

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17023474160623590449
12932741 1 17603302648175734943
18185500 45 17988637489009095339
21040471 1 18266457783874744078
24536 1 18408882927809892049
29004967 10 18260272923346408530
5084963 1 18339354283398456446

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.35
1.05
0.92
0.4
0.02
0.01
-0.1
0.3
-0.56
0.02
0.69
0
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
307.413

>  <PUBCHEM_SHAPE_VOLUME>
93.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
