6429218
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.1856   -0.4254    0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0929    1.0536   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -1.4566    0.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.9198    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.0899   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -0.3131    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    2.1739    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.3228    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.0206   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.5601   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    2.2070    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    3.0528    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    2.2542   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -2.2465    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    1.0669   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -0.3999    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936   -0.5139   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    0.2889   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240   -0.5945   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.4926   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429218

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.28
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.17
6 0.39
7 0.14
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 2 3 4 5 6 8 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>
00621A2200000003

>  <PUBCHEM_MMFF94_ENERGY>
33.3527

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409170978376544188
12423570 1 11329684081158269641
12897270 3 18410854356337488559
14128692 85 17916578898818518207
15310529 11 14548744980104417394
16945 1 18409453600172624690
193761 8 17905890275385424274
21040471 1 17833834867628365800
21293036 1 18335700593395658086
23402655 69 18266160765960392861
23552423 10 18117565015760167050
2748010 2 17978516660753751186
29004967 10 18335708268597116107
5084963 1 18202567267607905624
528886 8 18411134749251537491

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.89
1.71
0.69
0.58
0.67
-0.05
-0.61
-0.82
-0.48
0.09
-0.17
-0.05
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.047

>  <PUBCHEM_SHAPE_VOLUME>
112.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
