586728
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.7518   -1.0608    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -1.0620    0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.7151   -0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.0038    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.3602    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.3508   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449    1.0133   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    1.7634    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.0934   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.5685   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.5250    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.8424    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    1.5366   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    1.5922   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.9730   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.7244    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -2.1636    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.7639   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -2.0623   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -2.3053   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  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>
586728

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.28
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.39
6 0.17
7 0.16
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 2 3 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>
0008F3E800000003

>  <PUBCHEM_MMFF94_ENERGY>
33.3525

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335144206215412908
14128692 85 18341336673030713118
16945 1 18194682562272034472
18185500 45 18262801761409259282
193761 8 18410294743658441896
20871998 184 18272091539347267735
21040471 1 18049443647432069960
21501502 16 18410576197376418500
23552423 10 18260271858331681998
241688 4 18335700529050425880
2748010 2 18410011048288894004
29004967 10 18047474701295213931
5084963 1 18201442501472423266

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.54
1.99
0.67
1
0.3
-0.03
-1.31
-0.28
-0.93
-0.16
-0.11
-0.08
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.074

>  <PUBCHEM_SHAPE_VOLUME>
112.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
