Showing structure for FDB005268 (Cucurbitin)

415763
  -OEChem-10012102393D

19 19  0     1  0  0  0  0  0999 V2000
    2.0417   -0.2474    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    1.6110   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    0.9378   -0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.5143   -1.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.4578   -0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7313   -0.9953    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.3276   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.0961    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.4346    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.9794    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -2.0293    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903    1.0889   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.3333   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669   -0.6787    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899    0.3537    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    1.2496   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -2.1300   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -2.1016   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.3166    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
415763

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
16 0.36
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.9
4 -0.99
5 0.33
7 0.27
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006581300000001

> <PUBCHEM_MMFF94_ENERGY>
12.7542

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11514538064892250255
137420 1 11546461800820518054
21040471 1 17703515483726528890
24536 1 18342465819848377097
29004967 10 18055928601309147150
5084963 1 18339344357776462811
5943 1 8154572577877973199

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
2.3
1.31
1.15
0.07
0.1
0.22
0.29
-0.71
-0.2
0.1
0
-0.24
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.593

> <PUBCHEM_SHAPE_VOLUME>
97.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI