Showing structure for FDB014951 (Myrcenol)

10975
  -OEChem-09042107243D

29 28  0     0  0  0  0  0  0999 V2000
    2.7497   -1.0207   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    0.0628   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.2060    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -0.2578   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -0.5072    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    0.1006    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    1.3639   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -0.5232    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.7201   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -1.6902   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.9577    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.1654    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    0.5692    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.0498   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    0.6876   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -1.4731    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.2301    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.9242    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.8382    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    0.2149    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.5669   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    2.2185   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.2993   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -1.8426   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    0.6278   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -2.6303   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -1.7423   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690    2.8058   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    2.1695    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  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
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
42
39
54
32
44
9
47
52
14
11
59
25
30
36
61
29
43
49
21
18
58
12
19
45
13
60
40
17
51
24
35
10
26
15
50
56
55
7
46
5
48
8
31
38
33
27
57
20
22
3
28
2
41
16
6
37
4
23
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.3
11 -0.3
2 0.28
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
5 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 11 hydrophobe
3 2 6 7 hydrophobe
5 3 4 5 8 9 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002ADF00000001

> <PUBCHEM_MMFF94_ENERGY>
18.8046

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18271530805570493566
12162725 195 18260266381979464708
12932764 1 17632578287768834615
13296908 3 17203333320582845046
14144814 61 17530681017568131472
14325111 11 18411418418713858682
15775835 57 17894911780894973805
17041 49 17967808332554347232
1741750 31 18199185097111545273
18186145 218 17240484723421638442
20279233 1 17561360686186204355
20339313 130 14490474141203670030
20645464 45 12180117645289673235
20645477 56 18342738494748568569
20645477 70 16486978341028787318
20653085 51 18335995172692044265
20711983 171 18409736161660094837
22169311 21 17846776295565150174
23402539 116 18336532910813014999
23557571 272 18131072653319365529
3248919 1 17967253126031198394
42627469 27 17603304817229106721
57812782 119 18202560696038956199
93112 12 18412267211641516143

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.1
1.58
0.95
1.43
0.46
0
0.56
-0.24
-1.39
-0.24
0.52
-0.05
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.153

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI