Showing structure for #

10263
  -OEChem-10201916033D

24 24  0     0  0  0  0  0  0999 V2000
    0.6975    0.7133   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    0.7133   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.4949   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.4948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.7028    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.7028    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    2.0074    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    2.0075   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5232   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.6530    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -2.6530   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    2.4076   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    2.7488    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    1.9188    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    2.7497   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    1.9193   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5074    2.4065    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    0.0713   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.1522    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5418   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.0715    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -0.1520   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -1.5416    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  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  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10263

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.14
11 0.15
12 0.15
2 -0.14
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 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>
0000281700000001

> <PUBCHEM_MMFF94_ENERGY>
30.5623

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337110072918629749
12423570 1 16259230755201570103
12524768 44 18267588098601869590
16945 1 18410575088958306054
18185500 45 18122062005174107322
193761 8 18410575084663364741
21040471 1 17906452130143167136
2334 1 17978510067704931043
23402655 69 18123732181514029789
23552423 10 18045499969969519054
23559900 14 18127698115913690414
241688 4 17978513035590454538
2748010 2 18122628528540500871
5084963 1 18202845456634019458
53812653 166 18198335169869338680
66348 1 18409728439234887397

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.29
2.21
0.62
0
0.65
0
-0.32
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.697

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xaf3996a8>