Showing structure for FDB009188 (cis-4-Decenol)

5362798
  -OEChem-09042104223D

31 30  0     0  0  0  0  0  0999 V2000
   -4.8346    1.2778    0.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   -0.6972    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    0.4672    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -0.2763    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    0.0397   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.4109    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.2566   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    0.8217   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.3803   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    1.1853   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.2295    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.5324    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -1.0571   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    1.2929   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.8428    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748    0.0236    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.6118    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.3141   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441   -0.7962    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -2.2957    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.7057   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    0.2243   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.5809   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    1.3497    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -2.2553   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    1.5394    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786    0.8579   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.0277   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -0.2588   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -0.4992    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6879    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362798

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
117
53
180
141
101
173
93
179
84
175
9
124
33
108
48
11
70
184
167
26
166
1
92
107
115
122
63
81
90
183
4
106
77
14
119
147
104
5
31
164
89
25
118
125
17
146
174
30
142
74
158
163
7
121
55
185
64
62
85
23
80
8
109
169
131
112
130
10
140
111
178
172
45
170
95
105
149
34
67
177
155
79
46
162
28
51
168
148
86
165
171
69
181
73
87
160
159
96
72
52
120
129
114
54
32
143
134
22
157
135
16
75
50
116
43
182
68
65
12
13
139
153
103
35
154
137
132
150
29
20
128
19
60
6
94
39
59
145
133
47
41
102
100
138
151
18
97
40
38
144
161
88
127
61
123
176
15
91
78
57
136
66
126
27
98
71
44
83
110
76
82
42
3
37
113
99
24
21
49
58
156
152
56
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.28
20 0.15
25 0.15
31 0.4
4 0.14
6 -0.29
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D46E00000002

> <PUBCHEM_MMFF94_ENERGY>
0.9624

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18408890637476804180
10726558 24 17775286049442895415
12815109 37 10592044656587017965
13549 16 15697998509647089823
14123260 362 18342466949504124704
14943859 89 18408321090137170130
15501527 16 18261392278082021860
177051 138 9583523126969558858
17834072 8 12319741332882584163
17834076 25 18130787871792602940
200 152 9799692592862181539
20211469 26 9655576322433552502
20621476 66 18408890646415320732
20645477 56 18260266378148662686
20645477 70 17703800185020654342
20671657 53 11383826103990061891
20724930 69 18411136935389715602
20828058 19 9799686017488972831
20871999 31 17703217537555851174
21119208 17 16415759734466020180
21354914 88 9583518715510560228
22485316 2 10879997956220071334
23402539 116 18201995538546243516
23402655 69 18131069355396178036
23403322 49 11095883774135862653
23500284 214 18260830414285795786
23557571 272 18129388257414183678
449060 50 17966969413466177782
49783359 22 8214155049032214868
9882013 296 12468353544505680896

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.72
1.36
0.86
5.61
0.14
0.09
-6.13
-0.24
-0.43
-0.1
-0.41
0
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.256

> <PUBCHEM_SHAPE_VOLUME>
142.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI