Showing structure for FDB001344 (Hydroxycitronellol)

249494
  -OEChem-09042102383D

34 33  0     1  0  0  0  0  0999 V2000
    2.3834   -1.4427    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -2.3226    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    1.1719   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8185    0.9010   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.5264   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.2040   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.2617    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.0376    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    2.3786    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.6231   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.7926    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.2868   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    1.4332   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.8014   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.1173   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -0.3416    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.3559    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    1.0846   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.5918   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.2753    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    0.2255    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.6519    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    3.2499    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    2.1703    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.2427   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.0136   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.4165   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.7397    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    0.9808    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.4466    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -1.0991   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -1.6424   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.1886    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631   -3.1040   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 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
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
249494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
52
115
54
15
106
85
45
117
47
56
98
66
89
37
118
43
99
105
73
112
72
109
67
116
16
93
77
40
13
97
107
57
21
28
111
10
100
102
74
80
18
27
113
88
30
75
91
65
110
42
70
58
114
36
14
61
60
44
108
71
12
68
22
53
82
17
76
101
84
19
103
78
62
38
86
59
20
87
90
32
69
63
50
104
39
35
2
46
31
83
51
49
81
34
94
24
55
7
11
64
1
92
95
48
4
26
41
23
79
9
29
33
96
8
25
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
12 0.28
2 -0.68
33 0.4
34 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0003CE9600000006

> <PUBCHEM_MMFF94_ENERGY>
18.455

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18194118516917518356
12932764 1 17968658203350016796
13296908 3 18202560662006401932
14178342 30 18263351525918726608
14965852 173 18339925913597002980
177051 138 18411138068986931214
18342897 69 18409729551868839401
19107657 162 18342458148910458870
20281407 28 18334011696353933813
20442098 301 18413666915740099310
20671657 53 17313935454616269549
20871998 184 18202003235517982815
21061003 4 16988564619281464913
22169311 14 18129942269624960352
22169311 21 18263066769423393332
22959321 28 15985110738028425353
23402539 116 16588024568292617428
23500284 5 18334581273964320867
23532345 11 18411410687846637513
3086196 2 18411696617057790409
3248919 1 18271515386854360580
6049 1 17917714586945382596
9882013 296 17916579993734335792

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.18
2.01
1.03
2.7
0.15
0.01
2.45
-0.61
-2.41
-0.44
0.45
-0.09
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.076

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI