ContaminantDB: Showing structure for CHEM008182: Traseolide

852
  -OEChem-10091909253D

19 18  0     1  0  0  0  0  0999 V2000
    1.7758    1.1878   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    1.6151    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7822    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.6228   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -1.8113    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.7543   -0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6971   -0.6803    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4680   -1.9917   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.4707   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    0.5590    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -0.7703   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -0.6605    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -2.9105   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.0447    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.9714   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.8429   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -1.7037    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    1.9692   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    2.4105    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 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>
852

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
26
18
23
22
1
9
32
15
7
27
29
16
14
2
11
33
4
13
34
10
12
6
25
31
17
20
28
8
5
30
35
19
21
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.06
7 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 8 hydrophobe
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000035400000003

> <PUBCHEM_MMFF94_ENERGY>
12.2096

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17968641774820320317
20653091 64 18190751838230635330
21040471 1 18410858737209385625
21922407 69 15069772861244741107
23235685 24 18409171012620276637
23552423 10 18333735718883030179
241688 4 17831295004199804376
24536 1 18335425651048243729
5084963 1 18190181191758837047

> <PUBCHEM_SHAPE_MULTIPOLES>
177.34
2.8
1.9
0.93
0.45
0.63
-0.04
-0.42
-0.24
-0.27
0.09
-0.12
-0.33
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.912

> <PUBCHEM_SHAPE_VOLUME>
107.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008182: Traseolide

Structure for CHEM008182: Traseolide