example/Conformer3D_COMPOUND_CID_240.sdf

240
  -OEChem-03012409263D

 14 14  0     0  0  0  0  0  0999 V2000
    2.8466   -0.3870    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    1.0393    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -1.3354   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.5050   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902   -1.9194   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    1.8637    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308   -2.3599   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -0.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    1.5653   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
240

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.06
2 0.09
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000000F000000001

> <PUBCHEM_MMFF94_ENERGY>
18.0728

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409731763581766061
18185500 45 18263078975662380655
21040471 1 18338797793165636005
23552423 10 18187929525178951646
29004967 10 16200157598908099156
369184 2 15195566792725449510
5084963 1 18412544318583771616

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.12
1.41
0.6
1.61
0.02
0
0.14
0
-0.45
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.455

> <PUBCHEM_SHAPE_VOLUME>
90.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$