Cannabis Compound Database: Showing structure for CDB000292 (delta4-carene)

90473900
  -OEChem-12282219513D

26 27  0     1  0  0  0  0  0999 V2000
    1.7435   -0.1042   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -0.5610   -0.3671 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6601    0.6090    0.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7781   -1.2928    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -1.0399    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.6503   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.5826    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.3350    0.3229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757    1.1618    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.6707   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -0.3792   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.4283    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.5632    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -2.2289   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -0.4818    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.5833    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -1.7802    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -0.0480   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993    1.3160   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    1.2622   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    2.6351    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -0.5195    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757    1.8828    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -0.5140   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -0.0472   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -1.7164   -0.8066 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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 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>
90473900

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
11 0.1
12 0.1
2 -0.19
21 0.15
23 0.15
3 -0.06
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
056485AC00000001

> <PUBCHEM_MMFF94_ENERGY>
50.0655

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17774711013382489434
11206711 2 18412544306057748005
12423570 1 17756714035371383120
12897270 3 18263373627746565644
14128692 85 17845375616640924581
15310529 11 17386010602032477131
16945 1 18337677523886961608
20653085 51 16443062768636612125
21040471 1 17910683063729774120
23552423 10 18262807237503461906
2748010 2 17691407829206250705
29004967 10 16558740204898577923
3248919 1 17967816045998807522
369184 2 17916858032811082314
5084963 1 18187076217939829978
8030462 33 18408047316221229630

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.92
1.45
0.97
0.06
0.22
0.17
-0.79
0.78
0.19
-0.17
-0.24
0.02
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.543

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000292 (delta4-carene)

Structure for CDB000292 (delta4-carene)