Showing structure for FDB006372 (cis-Thujanol)

3034320
  -OEChem-10012102473D

29 30  0     1  0  0  0  0  0999 V2000
   -1.3585   -2.0758    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    0.1477   -0.3640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3126    0.8168    0.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4088    1.6411   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.3065    0.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3347   -0.7179   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.9518   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8438   -0.4376    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    1.3408   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    0.0004   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -0.0703    1.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.9923    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    2.1048   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    2.2588   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    0.0306    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -1.6586   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.1770   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -1.1633   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.5330    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    0.9634   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    2.2692    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    1.5856   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    1.0789   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9289   -0.5111   -0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777   -0.2460   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    1.0092    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -0.5092    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.4835    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.8533   -0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034320

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
9
2
11
4
8
1
10
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.28
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
002E4CD000000003

> <PUBCHEM_MMFF94_ENERGY>
32.6764

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18200305636587777506
12138202 97 18342741780219039791
12423570 1 13416121885806360861
12932764 1 17385720301103766668
13024252 1 15647061442803877140
137420 1 10358927708942000228
14128692 85 18192443084729869790
14993402 34 18336268955145165413
15310529 11 16515685520009101028
16945 1 18411978040167884841
20645464 45 17489009514391445858
20653085 51 15339122299349697169
20653091 64 18044089292113703368
20715346 28 17775001331839332626
21040471 1 18270121201767718413
23235685 24 18200883863692599141
23552423 10 17971759019065557941
2748010 2 18060136595575302092
29004967 10 14996292400560982516
369184 2 15647052646853279644
5084963 1 18059866090034638607
528886 8 18410018714926635324
68250623 7 17975721654714025116

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.58
1.53
1.15
1
0.23
-0.15
-0.32
-0.03
-0.87
0
0.54
0.08
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.595

> <PUBCHEM_SHAPE_VOLUME>
132.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI