527
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.6965    0.1730    0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -0.5861    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    0.3782    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.0349   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -1.4587   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.9406    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    1.2558    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    0.7316   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -0.1068    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.3681   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
2 0.06
4 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000020F00000003

>  <PUBCHEM_MMFF94_ENERGY>
-0.6703

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18413668023904614278
20096714 4 18273213127259847856
21015797 1 9078240367559201998
5460574 1 8935005875370049324

>  <PUBCHEM_SHAPE_MULTIPOLES>
76.45
2.2
0.73
0.65
0.07
0.05
0.03
-0.37
-0.19
0.13
0
-0.02
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
126.2

>  <PUBCHEM_SHAPE_VOLUME>
52.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
