ContaminantDB: Showing structure for CHEM045833: Azinphos methyl oxon

13746
  -OEChem-09292110553D

31 32  0     0  0  0  0  0  0999 V2000
   -1.8755   -0.4085    0.6589 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.3620   -0.0009 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -0.2356    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1716    1.0083   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.8317   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -1.5836   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.4733   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.7292   -0.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645   -1.9195   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.4881   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.4397   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716    0.6911   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.8257    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.5644    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.0598    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    1.3168    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    0.0049    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -0.1351    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493    2.2667   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.4595   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -1.3147   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.5917    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327   -2.0781    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    2.1451    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -0.1906    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7583   -0.1445    2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6018   -0.9853    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901    0.7987    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    2.2734    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    3.0307   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814    2.4979   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13746

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
70
37
87
48
91
72
83
38
32
34
46
14
59
16
65
73
92
80
6
43
57
13
30
58
64
81
29
74
66
69
35
31
68
33
86
93
67
42
62
18
47
7
45
61
36
76
3
21
39
79
60
52
88
90
54
82
15
77
55
2
63
23
41
71
85
50
53
11
9
17
84
44
19
8
12
56
4
51
10
28
75
5
24
22
25
40
89
27
78
26
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.48
10 0.09
11 0.53
12 0.54
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.28
2 1.49
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.55
4 -0.55
5 -0.57
6 -0.7
7 -0.3
8 -0.06
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
6 10 13 14 15 16 17 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000035B200000001

> <PUBCHEM_MMFF94_ENERGY>
43.5536

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18341900700841584218
10688039 33 17967814937866285509
11089746 13 17275095154936211968
12107183 9 17763180246095440667
12236239 1 17775003513566914902
12507560 40 18408888399877827941
13675066 3 18261111876345825980
14341114 176 18334019401862918409
14790565 3 18119533382646449716
15188451 53 16733271265676996571
15196674 1 18410570669658407220
15475509 35 16733528452718877608
15788980 27 18335137587765774351
17834072 33 18413105082593953054
19433438 28 18114181925950413897
21065199 12 18334297522591379735
21267235 1 18409450246726455922
22854114 59 18409728469536996382
23402539 116 18261107509107897447
23559900 14 18127125273716909342
26918003 58 18187089477147568275
2838139 119 15122930942072116696
300161 21 17918274247175219419
3268164 11 14836124329987695937
351380 180 18261112993691502665
3545911 37 18342179968273708883
4214541 1 18409445869379334357
4990 188 8070032198607862208
5104073 3 18262796263782757137
542803 24 17346882256144343947

> <PUBCHEM_SHAPE_MULTIPOLES>
360.29
13.62
1.88
0.93
9.22
0.43
-0.1
1.25
-3.94
-0.13
0.26
0.84
-0.06
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.543

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045833: Azinphos methyl oxon

Structure for CHEM045833: Azinphos methyl oxon