6579
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.1498   -1.1048    0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    1.1947    0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -0.0623   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -0.0216   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.0061    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617    0.0041   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    2.0425   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.3162    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    0.0284    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.0279    1.4318 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6579

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.15
2 -0.8
3 0.62
4 -0.14
5 -0.3
6 0.15
7 0.37
8 0.37
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
1 5 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>
2

>  <PUBCHEM_CONFORMER_ID>
000019B300000002

>  <PUBCHEM_MMFF94_ENERGY>
11.7077

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9798820693031635702
20096714 4 18129666429550357513
21015797 1 8429225071968818726
29004967 10 18335985251022295298
5943 1 10729365683221093300

>  <PUBCHEM_SHAPE_MULTIPOLES>
92.05
1.99
1.02
0.68
0.73
0.05
0.04
0
-0.24
-0.49
-0.06
0.13
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
165.903

>  <PUBCHEM_SHAPE_VOLUME>
59.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
