ContaminantDB: Showing structure for CHEM018965: Oxfenicine

36143
  -OEChem-03112020513D

21 21  0     1  0  0  0  0  0999 V2000
   -2.1659    1.8315    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.2892   -0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.1969   -0.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.8418    0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.4816    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1039   -0.2781    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.0528    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -0.4186   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.2434    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.2281   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    0.1029   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    0.5315   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.3343    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    0.1662    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -0.6714   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    0.5012    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -0.3377   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -2.5249    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -2.0323   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    2.4396   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.5118    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36143

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 0.08
12 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.53
20 0.5
21 0.45
3 -0.57
4 -0.99
5 0.47
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
3 1 3 12 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00008D2F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.7836

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18341607122831877295
124424 183 18130786733547317122
12491281 212 17968106291346384696
12716758 59 18411142406972608379
12897270 3 16773790368639822521
12932764 1 18341614849367214562
13839132 238 18267868280967724941
15775835 57 17313101938750159941
16945 1 18412262839322526376
17844478 74 17845945129314956195
18534176 82 18341615944689291787
20201158 50 17418096507230600678
21293036 1 16773794814163004508
23402539 116 18411410714027677293
2748010 2 16126955533899332566
5084963 1 16702294693573091907
528886 8 15719388455929724872
63268167 104 16443340966363501364

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
5.03
1.22
1.13
0.79
0.04
0.05
-0.83
-0.95
0.44
0.02
-1.06
0.09
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.719

> <PUBCHEM_SHAPE_VOLUME>
127.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018965: Oxfenicine

Structure for CHEM018965: Oxfenicine