6569
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.0746   -1.1722   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.0286    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -0.1071    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.1000   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.2080   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.9364    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    0.8137    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    0.1239   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -0.7436   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.0175   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.7198    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.0302   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.8282   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6569

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.45
5 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000019A900000002

>  <PUBCHEM_MMFF94_ENERGY>
1.5314

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8573838282967062578
20096714 4 18265053707157120808
21015797 1 8214145105723716024
24536 1 18409445886506287233
29004967 10 18337675200299228467
5943 1 11579157132050283338

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.12
1.11
0.74
0.79
0.04
0.05
-0.35
-0.3
-0.56
-0.09
0.15
-0.02
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
167.009

>  <PUBCHEM_SHAPE_VOLUME>
65.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
