8285
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3820   -0.5091   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.4892    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    1.3812   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    1.3931    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.3617   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.2806   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -1.2486    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.5400   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.5749    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -1.9136   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.9375    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -1.8631   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400   -1.9319    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    1.1851   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -0.0633   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.2365    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.0215    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.0933    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -0.1239    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    0.8206   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    1.9366    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8285

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
5
2
6
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000205D00000005

>  <PUBCHEM_MMFF94_ENERGY>
26.5446

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13249461177437983953
137420 1 13864651093111522887
21040471 1 17462545231330409269
21930827 45 18116136788699453005
29004967 10 17917433077440128538
5943 1 17111075460169700271
68250623 7 16628283374773357358

>  <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.39
1.47
1.2
0.02
0.09
0.02
-0.38
-0.03
-0.03
-0.01
0.02
0.4
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.182

>  <PUBCHEM_SHAPE_VOLUME>
99.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
