11177
 OpenBabel05082101102D

111108  0  0  0  0  0  0  0  0999 V2000
   18.4545    0.2500    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   17.5885    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3205    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4449    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3109    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1769    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0429    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9090    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1803   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9774   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8434    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0463    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.9124   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7094   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5754    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7784    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.6444   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.4415   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.2190    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4459    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.5990    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 40  2  0  0  0  0
  5 41  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 12  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 13  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 14  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 15  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 16  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 17  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 18  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 19  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 20  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 21  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 22  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 23  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 24  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 25  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 26  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 27  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 28  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 29  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 30  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 31  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 32  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 33  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 30 34  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 35  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 32 36  1  0  0  0  0
 32 94  1  0  0  0  0
 32 95  1  0  0  0  0
 33 37  1  0  0  0  0
 33 96  1  0  0  0  0
 33 97  1  0  0  0  0
 34 38  1  0  0  0  0
 34 98  1  0  0  0  0
 34 99  1  0  0  0  0
 35 39  1  0  0  0  0
 35100  1  0  0  0  0
 35101  1  0  0  0  0
 36 40  1  0  0  0  0
 36102  1  0  0  0  0
 36103  1  0  0  0  0
 37 41  1  0  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 38106  1  0  0  0  0
 38107  1  0  0  0  0
 38108  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 39111  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
11177

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
196

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
30

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
magnesium;octadecanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;octadecanoate

>  <PUBCHEM_IUPAC_NAME>
magnesium;octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;stearate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
HQKMJHAJHXVSDF-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
590.512452

>  <PUBCHEM_MOLECULAR_FORMULA>
C36H70MgO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
591.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]

>  <PUBCHEM_CACTVS_TPSA>
80.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
590.512452

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
41

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
