7478
  -OEChem-05062400333D

 19 19  0     0  0  0  0  0  0999 V2000
    3.0605    0.4135   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.3868   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.8511   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.0427    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.2918    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.3081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.0983    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.4327    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.9738    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -0.0874    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -0.7936   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    2.2092   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.1020    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.4211   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -1.9004    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.3792   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.3781    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -0.5094   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.4636   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7478

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.5
2 -0.65
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 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>
00001D3600000001

> <PUBCHEM_MMFF94_ENERGY>
38.785

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18344148094171713558
10857977 72 18340196470661144465
11062470 55 17240204313459680204
12032990 46 18411143540991686870
12932764 1 16878213229754801749
14325111 11 18410856589804904352
16945 1 18410573959387078020
193761 8 17546164559543683078
20201158 50 18410855434442961967
21040471 1 18194402414292460225
23235685 24 18410569574299263368
23402539 116 18271515430009534550
23402655 69 18196354950277345773
23463225 33 18336264557362268150
23552423 10 18188772867460709989
2748010 2 18194118744524092908
5084963 1 18341895250649352953
528886 8 18411694370531282443

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.33
1.44
0.59
1.01
0.09
0
-0.97
0
-0.19
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.264

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$