ContaminantDB: Showing structure for CHEM010181: Magnesium acetate

8830
  -OEChem-10131908483D

38 37  0     0  0  0  0  0  0999 V2000
   -3.0014    0.1949   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.1954   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -1.7782   -0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    1.7755   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    0.4310    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -0.4295    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335   -0.2942    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    0.2970    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255   -0.5464   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.5468   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.3723   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.3760   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8934    0.6848    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   -0.6802    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -0.5562   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.5539   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2838    1.0819    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446    1.0945   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -1.0710    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -1.1022   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669   -0.9668    0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8505   -0.9132   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721    0.9789    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452    0.9065   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -1.1914    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.1679   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    1.2012    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    1.1586   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.9802   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.0396    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.0034    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -1.0243   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080    1.3542   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8446    0.1440    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8236    1.2957    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049   -1.3589   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460   -0.1386    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -1.2813    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8830

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
64
103
89
86
17
82
43
36
61
32
39
11
51
63
28
98
53
37
68
23
47
8
41
83
58
84
21
94
44
26
74
95
9
22
57
12
42
56
33
88
2
16
90
77
31
101
5
19
54
96
75
59
72
13
49
20
100
85
80
15
93
67
6
60
87
70
4
62
50
10
73
48
69
3
30
29
7
92
76
34
79
40
81
45
38
27
25
91
66
35
46
52
97
71
65
78
55
99
102
14
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.28
11 0.06
12 0.06
15 0.66
16 0.66
2 -0.43
3 -0.57
4 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000227E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4142

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 14979962454445444254
12091667 2 18131069342891110207
13533116 47 13973694879892242526
14251764 18 18410855451538227207
14251764 46 18060419114719513538
17834072 8 18410575093253013514
17834076 25 17775849016554664226
18006028 8 17988923370791427288
20281389 69 18333448750643264964
20621476 8 18334293149998226422
20767249 213 10952048962031309762
21095086 128 15213019353815151449
21267235 1 18261115170649285844
21304253 13 18410575097918181629
22224240 67 12031784760585002788
23035841 295 14345793859373756672
23218964 4 18408603668920254933
23402539 116 18060414742521934317
23521765 1 18341894090834051080
246663 6 15864073160884779098
28498 318 18409166580625302030
335352 9 18410855485897965989
33684 2 18410855451538233707
3545911 37 18411418414534890419
42788 4 18410575097970058437
4463277 17 18334575754899748788
559249 180 18272367615867046839
59755656 520 17967247629138178611
8209 1 18410856559650345580

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
23.11
1.1
0.6
0.02
0
0
-0.03
-1.75
0
0.02
0
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.173

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010181: Magnesium acetate

Structure for CHEM010181: Magnesium acetate