ContaminantDB: Showing structure for CHEM017650: (-)-beta-Pinene

440967
  -OEChem-09042107433D

26 27  0     1  0  0  0  0  0999 V2000
   -1.1188    0.3259   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -1.1903    0.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0232    0.5574    0.8728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4594   -0.8001    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -1.6347   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712    0.4529    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.8920   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.8484   -1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.8037    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    1.5288    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.8655   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    1.4229    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -1.4106    1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.7246    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.5257   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -2.7092   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -0.8092   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -1.4891    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.6350   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.4490   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.9414   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748    1.8982    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.4280   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.4714    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    2.4844    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.4746   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440967

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.3
25 0.15
26 0.15
3 0.12
6 -0.25
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006BA8700000001

> <PUBCHEM_MMFF94_ENERGY>
38.3096

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10363399877903759779
13024252 1 15359632718208809232
137420 1 8885986829500136751
15557651 10 17823988826721395789
16945 1 18269280058176750307
21040471 1 18200868586414559272
23211744 41 18114170913406425053
241688 4 17190674377072078338
29004967 10 17984703311861599179
369184 2 16445572000253118080
5084963 1 17677338186317280893
528886 8 18130216069331335936
68250623 7 18335126626930529707

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
2.48
1.6
1.25
0.08
0.23
-0.04
-1.02
0
-0.41
-0.19
0.24
0.04
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.464

> <PUBCHEM_SHAPE_VOLUME>
119.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017650: (-)-beta-Pinene

Structure for CHEM017650: (-)-beta-Pinene