136071
  -OEChem-05072423533D

 16 17  0     0  0  0  0  0  0999 V2000
    1.1958    1.4198    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -1.4198    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.7001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -0.7002    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -1.4028    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    0.6989   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.6989   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.6673   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.6673   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    2.4888   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -2.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    1.2392   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -1.2392   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.2841   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -1.2839   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136071

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.16
10 -0.07
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.16
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 9 10 rings
6 3 4 5 6 7 8 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>
0002138700000001

> <PUBCHEM_MMFF94_ENERGY>
28.0996

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574010931811053
14325111 11 18410856559645324161
16945 1 18410573985209473415
18185500 45 18339359798210363047
193761 8 15744724098499132065
19973954 147 18410577283691693669
21040471 1 18410856512484950020
23402655 69 18268412552841878813
23552423 10 18261113010259429078
241688 4 18408039606697125593
2748010 2 18410574006642112037
29004967 10 18334581269062516658
369184 2 18410853261236794603
5084963 1 18272088292362327035
528886 8 18411414012098382187

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.48
1.62
0.6
0.33
0
0
0
0
-0.1
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.429

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$