ContaminantDB: Showing structure for CHEM005930: HEPTYL ALCOHOL

8129
  -OEChem-09042103453D

24 23  0     0  0  0  0  0  0999 V2000
   -4.3245    0.3041   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    0.4267    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -0.4710    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -0.3541    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.3581   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    0.5421    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.5247   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250   -0.2812   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    1.0746    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.0866   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.1186    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.1246   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -0.9828    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.0332   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    0.9963   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.0416    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    1.1958   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.1880    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.1379    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.1882   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -0.9278    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986    0.3774   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.9116   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    0.8238   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
45
68
67
25
40
7
38
64
19
22
8
57
12
69
27
3
51
39
49
4
29
60
30
33
65
13
37
15
50
9
66
14
20
48
2
59
58
26
11
41
63
24
61
23
31
16
36
42
62
21
46
55
44
35
53
52
10
5
28
32
18
54
43
47
6
34
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001FC100000001

> <PUBCHEM_MMFF94_ENERGY>
-2.1294

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093253020000
14325111 11 18410573993773144699
17834076 25 16588024606367067621
190213 19 17203894071555104874
20719005 15 18410575093258379210
22485316 2 18059852874488990126
23402539 116 17489581247379128501
5460574 1 9295291642183417874

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
8.49
0.78
0.61
0.03
0.01
0
0.11
-0.18
-0.03
0
-0.05
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.652

> <PUBCHEM_SHAPE_VOLUME>
106.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005930: HEPTYL ALCOHOL

Structure for CHEM005930: HEPTYL ALCOHOL