20831821
  -OEChem-10271504223D

 20 20  0     0  0  0  0  0  0999 V2000
    1.1248    0.0612    1.1989 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    0.2324   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.3294   -1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.5079    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -1.1922   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.1794    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.7387    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    2.2128   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -0.1045   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.0683    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702   -2.2910    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.8312    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.4958   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -1.6947   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    2.5104   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.5646    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    2.7295    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    1.0741    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -0.0648   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.6827    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20831821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
5
9
3
7
11
12
14
6
2
4
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.24
10 0.06
2 -0.36
3 -0.57
4 0.14
5 0.28
6 -0.04
7 -0.06
8 0.14
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
013DDE4D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.9726

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18268431239621629786
12897270 3 18411981386068617250
12932764 1 18340779156574879266
13024252 1 17603308158887755659
15310529 11 18201997703383892350
15775835 57 17604145922165596412
19837323 101 18265344906039997185
20201158 50 17847062177225681910
20711985 344 18340477898657101969
21040471 1 18050272683673631209
21061003 4 16845297167703180418
23402539 116 18339066146985459774
23552423 10 18043245940856784641
29004967 10 16630528440268167938
369184 2 18410294709298313882

> <PUBCHEM_SHAPE_MULTIPOLES>
197.91
4.31
1.57
1
3.26
0.67
0.02
-0.43
-0.72
-1.23
0.01
0.36
-0.1
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.006

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
