68108
  -OEChem-04262419323D

 17 18  0     0  0  0  0  0  0999 V2000
   -2.3479    0.0602   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -2.1068   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.8990    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -0.4665    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709    1.3068   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -1.4178    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    1.8734    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -0.9171    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    0.3568   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -1.0024    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    1.4143    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    2.3626   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -2.4826    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    2.9339    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.6772   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -1.7396    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    2.0355    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 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
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68108

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.15
11 -0.07
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.03
4 0.09
5 -0.15
6 -0.15
7 -0.18
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 3 4 7 8 11 rings
6 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00010A0C00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8715

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10042449186929416170
12524768 44 18340772541739797854
12897270 3 18411138082066868932
16945 1 18410855434511468740
18185500 45 18267022941040565375
193761 8 18338797926314994372
19973954 147 18410577301087795228
20871998 184 18201440306670373071
21040471 1 18266740182063889924
21501502 16 18410855460386676628
23552423 10 18260832643574119900
23559900 14 18199476464073249998
241688 4 18266177412382966417
2748010 2 18195243540677049052
5084963 1 17914325788691537513
528886 8 18411414033583774650
66348 1 18411135874305979148

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.41
2.07
0.6
0.65
0.23
0
-0.02
0
-0.6
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.917

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$