Showing structure for FDB014921 (Dehydro-1,8-cineole)

523035
  -OEChem-09042107213D

27 28  0     1  0  0  0  0  0999 V2000
   -0.0397   -1.1820   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    1.1368    0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2234   -0.3478   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.4342   -0.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0688    1.6121   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.6027   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    1.1472    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783    0.3081    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -0.9101    1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.5145   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -1.4184   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    1.7960    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    2.6078   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    1.7130   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    0.0990   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.1349   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    1.7689    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    0.1917    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -0.3205    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -0.9366    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.9485    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.5494   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.3150   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    0.1432   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -2.1736    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -1.9632   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.9147   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
523035

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
17 0.15
18 0.15
2 0.14
3 0.28
4 0.42
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0007FB1B00000001

> <PUBCHEM_MMFF94_ENERGY>
43.3359

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14112774540566968921
13024252 1 14420141641980625870
137420 1 16699190592044097520
14128692 85 18336846254637057006
14817 1 15293857437085261033
16945 1 18269834383951957336
20653085 51 11964255986185607486
20653091 64 17416690356570982267
21922407 69 15912198900902328271
29004967 10 18187655755083328856
369184 2 17200780108860352674
5084963 1 17616820928917301697
528886 8 18114188479732787085

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.52
1.55
1.46
0.13
0.18
-0.14
-1.25
0.25
-0.21
0.1
0.19
0.26
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.419

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI