6431223
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.8876    1.6828    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    2.1984    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -1.2642   -0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2839   -0.1124   -0.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0527   -0.5476   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    1.0890   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206    0.7668    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -2.2584    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146   -0.2536    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -1.3008   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -1.8160   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    0.0442   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -3.0417    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.7700    1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -2.7601    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895   -0.2941    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.6083   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -1.1517   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.0181    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038   -0.6350   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -1.8473   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.5471    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431223

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
10 0.14
2 -0.57
22 0.45
3 0.14
4 0.06
5 -0.28
6 0.49
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
14

>  <PUBCHEM_CONFORMER_ID>
006221F700000001

>  <PUBCHEM_MMFF94_ENERGY>
13.6259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9408578633182904039
16945 1 18343015545481663942
21040471 1 18265615566262487725
23552423 10 18334859368252922454
241688 4 18339641127137138777
2748010 2 18123472936517565118
29004967 10 18263927807408377961
5084963 1 18130503033313271659

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.7
2.28
0.72
0.05
0.15
0
-0.22
0
0.1
0.45
-0.05
-0.15
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.731

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
