ContaminantDB: Showing structure for CHEM008037: Dimethylvinphos(Z)

6433329
  -OEChem-10091916373D

28 28  0     0  0  0  0  0  0999 V2000
   -1.3155    2.1533   -1.9506 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -1.4505    0.0950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    3.2421    1.2158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -0.8887   -0.5729 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.7074   -0.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -1.1086   -1.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -1.5110    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -1.4372   -1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751    0.6567    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.3180    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    0.9711   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.2961    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.3173   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -0.9499    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.6433    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    2.4438    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -0.6185   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.9058    1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.5360    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    0.5544   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -1.6936    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.9561    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -0.8914   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.0592    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.4708   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -3.2023    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -3.4501    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -3.1479    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 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
M  END
> <PUBCHEM_COMPOUND_CID>
6433329

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.05
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.01
17 0.28
18 0.28
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.14
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00622A3100000002

> <PUBCHEM_MMFF94_ENERGY>
42.5739

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18340217336145193706
14787075 74 18337964484243869054
15219456 202 18337945805162294081
16945 1 17895489037210066508
1813 80 17202508644323992228
20361792 2 17917425372083943012
20645477 70 18200588224383147503
21061003 4 18201446843505004736
21501502 16 17969222222549678807
22182313 1 18042103488942516493
22802520 49 18187915150150323765
23402539 116 17458064841674658103
23419403 2 18338504313761004565
23526113 38 18195227932818721013
23557571 272 17531239561149124405
23559900 14 17967527986832022412
2748010 2 17900273192591270707
31174 14 18341327877048389213
3250762 1 18191001470462588781
3286 77 18271250511999991445
4340502 62 17628917030582150419
7364860 26 18130227184712245744
81228 2 17266931040402952432
84936 31 17845930844095623368
9981440 41 14857563922161302940

> <PUBCHEM_SHAPE_MULTIPOLES>
356.41
6.17
3.11
1.54
2.74
0.96
0.27
-2.99
0.46
-2.53
-0.85
-0.19
0.45
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.909

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008037: Dimethylvinphos(Z)

Structure for CHEM008037: Dimethylvinphos(Z)