10706
  -OEChem-05102418223D

 20 20  0     0  0  0  0  0  0999 V2000
    0.4883    2.1117    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.7283   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -0.8403   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.0558   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.2556    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.8452    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    0.6535   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -1.5480    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -0.6390   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.7397    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.0789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -1.2932   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -2.4344    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -2.7517    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462   -1.8889   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -1.8891    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   -0.9519   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    2.7404    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    1.4023   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.7965   -0.0006 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  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10706

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.42
12 0.06
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
20 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
45

> <PUBCHEM_CONFORMER_ID>
000029D200000001

> <PUBCHEM_MMFF94_ENERGY>
31.909

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408881832835902957
12032990 46 18410581673148672947
12423570 1 12397455900680237081
13380535 76 18123184611220855111
14325111 11 18410855438885498852
16945 1 18266459991134597286
193761 8 17329710336744641031
20871998 184 18273214179347636999
21040471 1 18338516335315871618
21501502 16 18411703170987876060
2334 1 18410573980967260140
23402539 116 18271512144043327903
23402655 69 18267848512198665077
23463225 33 18336546019311769066
23552423 10 18260551121516520102
23559900 14 18198905817459442518
2748010 2 18411136896481821966
369184 2 18342174475015831522
5084963 1 18201720660533862874
528886 8 18267016155007984105
7364860 26 18342459296426186948

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.28
1.98
0.58
1.03
0.35
0
-0.61
0
-0.23
0
0.02
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.327

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$