ContaminantDB: Showing structure for CHEM029896: (R)-Lavandulol

94060
  -OEChem-09042107203D

29 28  0     1  0  0  0  0  0999 V2000
   -2.9752    1.4160    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.4475   -0.0276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2258    0.5534   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    1.3852   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -0.9893    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -0.2580   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    0.0896   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -1.7360   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.5789    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.7747    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    1.4453    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.8159    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    0.2188   -2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012    1.6032   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    1.0714   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865    2.4084   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.2538   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584   -2.7537   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -1.8227   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -1.2291   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -1.0568    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -2.5984    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -0.9574    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.2900   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.7462   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    2.0149    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    2.0551    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    1.3300    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.7344    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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>
94060

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
11 0.14
17 0.15
2 0.14
21 0.15
22 0.15
29 0.4
3 0.14
4 0.28
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00016F6C00000002

> <PUBCHEM_MMFF94_ENERGY>
14.1052

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18270959047214050364
12932764 1 18200887286976466110
15775835 57 18262237703264676376
16945 1 18270394962840786388
17841504 4 18342167908527729344
18342897 137 18271252612165191790
18511873 20 18339359639586697616
19973954 147 18341891947962277768
20524608 308 18343300340568282255
20645464 45 18342181024751176852
20653085 51 16342315553365892145
20711983 138 18040996297269968210
20871998 184 18339371845794283431
21501502 16 18340204193265816396
21524375 3 18193277395265584381
23402539 116 17988066817200679709
23532345 11 18187362189958400512
305870 269 17908709423404945753
3248919 1 17968371368412077452
369184 2 18272932760200024775
528862 383 17242447209901204307
6333449 129 18343298163230658317
69090 78 18343577413514516975
8030462 33 18261678193912368710

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.98
1.83
1.14
3.36
0.06
-0.05
-0.19
-0.77
-1.1
-0.26
-0.32
0.24
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.463

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM029896: (R)-Lavandulol

Structure for CHEM029896: (R)-Lavandulol