Showing structure for FDB006880 (Eucarvone)

136330
  -OEChem-10012102523D

25 25  0     0  0  0  0  0  0999 V2000
    1.2109   -1.9909    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -0.1473   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -0.8458   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.1688   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -0.9076    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    1.2960    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -0.9409   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    0.2599   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    1.9557    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    1.5021    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.0123   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -0.3444   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.8705   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    0.3806   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -1.1953   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    0.2867   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -0.8796    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -0.4756    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.9599    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518    1.8867    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    3.0089    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    2.3243    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -0.5839    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.9104   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -0.5878   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136330

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
2 0.14
20 0.15
21 0.15
22 0.15
3 0.06
6 -0.29
7 0.49
8 -0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002148A00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6688

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18196680508048899708
11206711 2 18410856529675681028
12138202 97 17458895024788862567
12423570 1 13076876549759270787
12524768 44 17911249320886900773
12897270 3 18410290319773146141
14128692 85 17487881514266701247
16945 1 18409451388090361392
18185500 45 18343014514662911645
20201158 50 18333728022528151323
21040471 1 17834670878606866532
23552423 10 18263650554463608102
241688 4 17905881479260734313
2748010 2 18122343755092047988
29004967 10 18336271214150003561
369184 2 15936410047987485301
5084963 1 17917428773750730314
528886 8 18341888597813557145
63268167 104 18056760051100834424
66348 1 18411982429555863592

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.65
1.83
0.94
0.7
0.34
0.06
-0.42
-0.43
0.3
0.28
-0.53
-0.19
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.851

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI