Showing structure for FDB004816 (3-Methylbutyl angelate)

5366155
  -OEChem-10012102343D

30 29  0     0  0  0  0  0  0999 V2000
    0.2588   -0.2146    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -0.2930   -1.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.1073    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -0.0055    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -0.0948   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    1.3452   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -1.1361   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -0.3060   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -0.4318    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.8040    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.7242    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    2.1091    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    0.2252    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.8829    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.8559    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -0.9715   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.8071   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512    1.5282   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.2328   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    2.2378    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.2574   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0572   -1.0708   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -2.0392    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -1.7677    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.3033    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052   -2.4095   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    0.6711    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.6832    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    2.1502   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6094   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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 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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366155

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
83
78
31
37
77
12
29
30
34
53
39
41
85
16
33
36
71
11
64
13
80
9
51
28
42
62
38
81
86
10
67
88
47
75
6
68
7
27
26
52
79
63
54
46
5
57
43
74
18
8
87
35
19
70
60
73
25
45
82
49
3
17
14
32
66
55
48
15
65
40
21
76
44
20
59
50
58
84
61
56
23
1
4
72
24
22
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
11 -0.29
12 0.14
2 -0.57
27 0.15
5 0.28
8 0.71
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0051E18B00000002

> <PUBCHEM_MMFF94_ENERGY>
18.9069

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 13045943465091191567
12162725 195 18202005395564922073
12500047 106 18113902675529548394
12932764 1 18336844025659592155
13675066 3 17749114353224596649
14252887 29 14562525172494731064
14289901 80 18410290350080504043
14325111 11 18410575084958588603
170605 34 18130231561621328848
18186145 218 18271816691657887107
20645477 56 18336270029615008893
20645477 70 18411697643175601295
22096605 113 18340486788981104232
22169311 21 18040434416847754283
23557571 272 18342747320985567445
3248919 1 17346323661271995027
449060 62 18271249425405225960

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.91
1.63
1
4.8
0.38
0.26
0.28
-0.71
-1.13
-0.1
-0.07
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.77

> <PUBCHEM_SHAPE_VOLUME>
148

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI