Cannabis Compound Database: Showing structure for CDB000456 (Cis-Sabinene hydrate)

12315145
  -OEChem-12282220113D

28 29  0     1  0  0  0  0  0999 V2000
   -0.4972    0.4442    0.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7445    0.6913   -0.6563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0527    1.8522   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.1324    0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1032   -0.2723    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -0.0446   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -0.8821    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -0.5102   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.5020   -0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    0.0910    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.4904   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    2.4343    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.4468   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9357    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -1.0526    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.4451    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.5531   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -1.0606    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.8451    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950    0.2306   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -0.9375   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335   -1.3095   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.1902   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -1.8197   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.6250   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.5601    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628   -0.1709   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    1.1218    0.7063 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 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12315145

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.19
11 0.1
12 0.1
13 0.1
2 -0.19
3 -0.2
4 0.09
5 0.09
6 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 6 9 10 hydrophobe
6 1 2 3 4 5 7 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>
00BBEA0900000001

> <PUBCHEM_MMFF94_ENERGY>
24.1397

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18114186310821898925
12423570 1 11719620721730436368
12897270 3 16225761913172759559
13024252 1 17241066335055433692
137420 1 11606824662852263041
14128692 85 18200593742809357502
14993402 34 18413105044250451477
15310529 11 17240476975221541351
15775835 57 11242236425329754383
16945 1 18335974303066170596
18185500 45 18261937601062321075
20653091 64 18124018294305781017
207724 885 18271814527147305189
21040471 1 17472682646934449912
21293036 1 17313116266950826974
23235685 24 17168148948583605884
23552423 10 18266170828282458607
2748010 2 17316779968279896848
29004967 10 17894906326085898609
369184 2 14548729556829280806
528886 8 18411699885069031671
68250623 7 18052268580619123189

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.52
1.37
1.18
0.06
0.25
0.22
-0.79
-0.59
-0.17
-0.22
0.1
-0.3
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
418.149

> <PUBCHEM_SHAPE_VOLUME>
122.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000456 (Cis-Sabinene hydrate)

Structure for CDB000456 (Cis-Sabinene hydrate)