520667
 OpenBabel05082101313D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -0.6800    1.1489    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.5411    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.1220   -0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0066   -1.0951    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    1.2608   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -0.1737    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.4779    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -0.0385   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.9315   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393   -1.4467    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    1.8481    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    1.6912   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -0.4906    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    0.2745   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7893   -1.4561   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520667

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.57
3 0.28
4 0.06
5 0.34
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0007F1DB00000001

>  <PUBCHEM_MMFF94_ENERGY>
9.5073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18413109437659233710
20096714 4 18268148853948289445
21040471 1 18050567644641857757
23552423 10 18044947766140726134
29004967 10 18409168817912860131
5460574 1 9511464424339568614

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.67
1.24
0.62
0.56
0.24
0.02
-0.56
-0.13
-0.19
-0.03
0.06
-0.01
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
260.75

>  <PUBCHEM_SHAPE_VOLUME>
81.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
