13220327
 OpenBabel05082101323D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7129   -0.7787    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    0.7732   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.1914   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.1791    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -1.4198   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -1.1854    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    0.0939   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.9815    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    1.5476   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035    1.7713   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3829   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.9324    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    1.6214    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    1.6198   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.3400    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    2.0565   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.5739   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    2.0562    0.8978 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  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13220327

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.27
11 0.15
12 0.15
2 0.03
3 -0.24
4 -0.33
5 -0.15
6 -0.15
7 0.59
8 0.18
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
5 2 3 4 5 6 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>
7

>  <PUBCHEM_CONFORMER_ID>
00C9B9E700000002

>  <PUBCHEM_MMFF94_ENERGY>
7.8884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17631735013932051494
14325111 11 18410856568498846945
14390081 3 18341893051468101576
16945 1 18338516322462761159
19973954 147 18338519749894259560
20653085 51 18340497702666823153
21040471 1 18410856581162183271
23552423 10 18261672670468569534
2748010 2 18338801216175306879
369184 2 18411417357867447107
5084963 1 18272929392971967097

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
4.05
1.51
0.6
0.15
0
0
-1.3
0
0.05
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.541

>  <PUBCHEM_SHAPE_VOLUME>
103

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
