8299
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.8392   -0.1061   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.1865   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    0.0053    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    0.1073    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -1.1931   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.9095    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -0.8512    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -0.9964   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.7053    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.8209   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867   -0.9640   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  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
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8299

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
11 0.4
2 -0.57
3 0.34
4 0.45
5 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000206B00000003

>  <PUBCHEM_MMFF94_ENERGY>
1.8405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8934128443679739498
20096714 4 18265337394010301424
21015797 1 8358263588034245656
29004967 10 18335990752880708738
5943 1 17628389015386143792

>  <PUBCHEM_SHAPE_MULTIPOLES>
91.16
1.89
1.11
0.7
0.58
0.12
-0.05
-0.39
0.22
-0.54
0.06
0.13
-0.03
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
158.725

>  <PUBCHEM_SHAPE_VOLUME>
60.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
