ContaminantDB: Showing structure for CHEM028388: Thermophillin

101405
  -OEChem-10042218013D

20 20  0     0  0  0  0  0  0999 V2000
   -2.7651   -0.5201   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    0.5202   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    2.0286   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.0286   -0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -0.3174   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.3175   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0887   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.0886   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5235   -1.3261   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    1.3262   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -0.5942    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.5938    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.3585   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    2.3585   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -0.7365    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    0.3316    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -1.4484    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.3321    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.4478    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    0.7363    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.14
11 0.28
12 0.28
13 0.15
14 0.15
2 -0.36
3 -0.57
4 -0.57
5 0.09
6 0.09
7 0.54
8 0.54
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00018C1D00000003

> <PUBCHEM_MMFF94_ENERGY>
37.227

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336828705194677752
10857977 72 18334577975086331699
11132069 177 18270676583893753762
11769659 78 15647322100005448363
12382932 28 18339366373995346947
12932764 1 17989485208242401596
13380535 21 18195258723386674276
15219456 202 18340485552024916606
161256 15 18269850743366427934
16945 1 18410856602589462734
17844478 74 18335432261229707211
193761 8 18122626046049124503
19973954 147 18266459806419316204
20201158 50 18260548956853003003
20511035 2 18123747552273034332
21040471 1 18410854318020419068
21501502 16 18266459802103223845
2334 1 18338517430506164998
23402655 69 18268410371140839445
23552423 10 18116158778858136190
241688 4 18118973485670184488
2748010 2 18266741281369620869
5084963 1 18201446895318789036
53812653 166 18272644636688085480

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.52
1.78
0.85
0
0
0.24
0
1.68
0
-0.23
0
0
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.56

> <PUBCHEM_SHAPE_VOLUME>
127

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM028388: Thermophillin

Structure for CHEM028388: Thermophillin