62384
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    0.1267   -0.4868    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    0.7679   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.1210   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    0.1628    0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8651    1.2956   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -1.3703   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    0.5876    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.8359   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    0.5336    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.1622    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    1.6216   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318   -1.1221   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.8747   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -2.0905   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.4763    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.9223    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.0642    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -1.2328   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.3732   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -1.6932    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62384

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
4 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F3B000000001

>  <PUBCHEM_MMFF94_ENERGY>
18.2072

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8062360669388642932
16714656 1 18263929830300979598
18185500 45 18052812843106737399
21040471 1 17845949441446245121
23552423 10 18339078301785371638
24536 1 18058427937294064488
29004967 10 17676213454757678424
369184 2 14476662071513519974
5084963 1 18411144614881041785
5943 1 14287724050659310277

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.51
1.3
0.97
0.3
0.17
0.01
0.37
-0.23
-0.12
0.24
-0.09
-0.06
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
297.86

>  <PUBCHEM_SHAPE_VOLUME>
95.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
