61951
 OpenBabel05082101303D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0784   -0.4243    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.1275   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    1.1413    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.6167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    1.1358   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -1.5156   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -0.2021    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.7190   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    1.7103   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    1.7120    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -2.1446    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -2.1433   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    2.6646   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.8046   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -1.7047    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   -0.0438    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61951

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 0.14
15 0.15
2 -0.62
3 -0.62
4 -0.14
5 0.17
6 0.37
7 0.37
8 0.16
9 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 2 3 9 cation
5 1 4 5 6 7 rings
6 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000F1FF00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.1521

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411688885805304570
11206711 2 18335703793172641652
12032990 46 18410300228262951219
12897270 3 18409448085286813166
14128692 85 18412549790582979870
14325111 11 18410573993804942592
16945 1 18410573998184052580
193761 8 17834113043969771367
20201158 50 18407758140226037755
21040471 1 18266458900487204192
23402655 69 18195508334977150981
23552423 10 18261115127831319254
241688 4 18263646169101753312
2748010 2 18339078168540937884
29004967 10 18335143119525389721
369184 2 18272647935328138808
5084963 1 18343584031795382440
528886 8 18339639061389705626

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.68
4.24
1.61
0.61
0.59
0.19
0
-0.94
0
-0.18
0
-0.05
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.532

>  <PUBCHEM_SHAPE_VOLUME>
117.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
