ContaminantDB: Showing structure for CHEM030119: Calystegine A7

101409755
  -OEChem-09042107373D

24 25  0     1  0  0  0  0  0999 V2000
    2.4731   -0.5959    0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    1.8931   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.5437   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.1200    1.0707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.3677    0.1973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0927   -1.0207    0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7761   -0.9648   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.3747   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    1.1403    0.3094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6316    0.4136    0.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6668    1.4533   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -1.7407    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -1.8450   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.2553   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -0.8763   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -2.4559   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.4801    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    0.6217    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.6885    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    1.5165   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    2.4570    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -1.5539    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.8325   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    1.4573   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  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 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101409755

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
7
4
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.28
19 0.36
2 -0.68
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.9
5 0.55
6 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
060B63DB00000001

> <PUBCHEM_MMFF94_ENERGY>
22.6877

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.709

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18201718427171993747
13024252 1 17168700809142667058
137420 1 18120957232338247662
16945 1 18337118864626961467
18185500 45 17048224373423083614
21040471 1 18200876282985488577
241688 4 17476942159090369968
2748010 2 18267028430050928693
5084963 1 18341327821034499001
68250623 7 18265616669958598754

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
2.55
1.76
1.01
0.54
0.36
0.07
0.44
-0.12
-0.22
0.34
-0.12
-0.31
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.975

> <PUBCHEM_SHAPE_VOLUME>
115.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030119: Calystegine A7

Structure for CHEM030119: Calystegine A7