ContaminantDB: Showing structure for CHEM044442: neononanoic acid

6453798
  -OEChem-10101915473D

29 28  0     0  0  0  0  0  0999 V2000
   -4.5537    0.8311   -0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.2782   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.0331   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -0.6429    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.3653    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -1.1305   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    0.7472    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    0.9407   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.3527    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    0.6217    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -0.0685   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.3164    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -1.2757   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.9748    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    1.0432   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093   -0.7063   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.7072   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -1.8299    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    1.6201    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.1111    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    1.1184    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.2989   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    0.4519   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    1.8262   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -0.9874   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -1.0239    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.2712   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    1.2437    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4298    0.3906   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  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
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453798

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
32
24
31
4
30
25
21
15
23
26
5
6
22
10
28
29
12
18
11
14
20
27
17
19
7
16
13
9
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
11 0.66
2 -0.57
29 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00627A2600000001

> <PUBCHEM_MMFF94_ENERGY>
15.2569

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17313105250217255301
12932764 1 17846491539096015572
14123238 8 8502365629368143699
14325111 11 18410575093416628263
177051 138 18410573976846528554
18186145 218 16660645171632806278
190213 19 18410854365053926133
1986462 14 18342458149453485327
20279233 1 16988563498236971879
20645477 70 16917069919098542262
22485316 2 18273491282200458415
23402539 116 18335132085765014326
23402655 69 18260831479448247788
42 15 18341891866447362106
522135 26 15936407823579444000

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.12
1.12
0.9
6.22
0.13
0.04
0.3
-0.14
-0.21
-0.05
-0.94
-0.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.894

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044442: neononanoic acid

Structure for CHEM044442: neononanoic acid