ContaminantDB: Showing structure for CHEM009357: Nonane

8141
  -OEChem-10042217263D

29 28  0     0  0  0  0  0  0999 V2000
    0.0054    0.3734   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -0.4959   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.4828   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.3636   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    0.3861    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.4572    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.4700    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715    0.3935    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513    0.3894    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    1.0027   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    1.0461    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -1.1559   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.1375    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -1.1275    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -1.1406   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    0.9966   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    1.0392    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.0291    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.0460   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8025   -1.1007    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.1205   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -1.1145    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -1.1260   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    1.0248   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -0.2441    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    1.0419    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   -0.2433    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914    1.0370    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.0215   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8141

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
26
87
17
67
52
59
39
9
78
72
31
75
89
38
3
69
50
8
34
6
41
30
2
23
79
43
88
46
62
76
81
42
13
32
15
18
5
77
84
4
35
85
19
27
57
24
7
11
74
21
64
66
14
53
56
60
82
20
10
70
16
37
55
83
45
12
22
63
65
36
73
68
33
80
51
28
49
86
25
40
61
58
29
44
71
54
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001FCD00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.8383

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856563934776354
14123238 8 18411136943705356582
15501527 16 18337110056483052277
17834072 33 18059291075375703692
17834076 25 18410856563934763363
18342897 14 18413670209974584665
20645477 70 17917436359280654406
20719005 15 18410573985162013638
20828058 44 17894633681741426579
22485316 2 18409164415550477443
23402539 116 18272363179233771653
366044 4 18409166619153738403
42788 4 18410856559639822053

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
11.3
0.8
0.62
0.21
0.02
0
-1.1
0.17
-0.01
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.695

> <PUBCHEM_SHAPE_VOLUME>
124.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009357: Nonane

Structure for CHEM009357: Nonane