62387
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -1.8883    0.9209   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.8098   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -0.4358    0.3852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5301   -0.4964   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    1.0447   -0.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7227    0.2932   -0.7098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3179    0.5557    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    1.3400   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038    1.5816    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -1.7531    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -1.0409    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.2878   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.0876    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.4529   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.3832   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.0616    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    1.0359    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    2.3696   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.1842   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.5933    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.6098    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -2.3371    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663   -1.6152    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -2.3661   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -0.6007    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.8554    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -2.1234    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -2.3597   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -1.1517   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0033   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    0.4598    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  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
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62387

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
31 0.06
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F3B300000003

>  <PUBCHEM_MMFF94_ENERGY>
70.4916

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 13047098059674363392
12423570 1 15482377690865653072
12725867 57 18113610188209081612
13024252 1 15651042701852584982
137420 1 11432414828580925968
14128692 85 18339090293244163999
16945 1 17845926355881069036
20511035 2 18195525024428511902
20653091 64 18343303656203855032
21501502 16 18268705198189528362
241688 4 18041558022988911369
2748010 2 18041548170465719069
29004967 10 17631726063294033694
5084963 1 18408319986610006897
528886 8 17895478003423349725
5337951 7 18201444713227424515
68250623 7 18194949971362771530

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.49
1.66
1.38
2.85
0.06
-0.05
0.89
-0.08
-0.46
0.05
-0.5
-0.05
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
538.324

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
