12400
  -OEChem-04232412542D

 95 94  0     0  0  0  0  0  0999 V2000
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1568    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3837    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5368    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 13  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 14  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 15  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 16  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 17  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 18  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 19  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 20  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 21  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 22  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 23  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 24  1  0  0  0  0
 22 72  1  0  0  0  0
 22 73  1  0  0  0  0
 23 25  1  0  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 26  1  0  0  0  0
 24 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 27  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 26 28  1  0  0  0  0
 26 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 29  1  0  0  0  0
 27 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 30  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 31  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 30 32  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 33 95  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl triacontanoate

> <PUBCHEM_IUPAC_CAS_NAME>
triacontanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl triacontanoate

> <PUBCHEM_IUPAC_NAME>
methyl triacontanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl triacontanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
melissic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BIRUBGLRQLAEFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
15.5

> <PUBCHEM_EXACT_MASS>
466.47498122

> <PUBCHEM_MOLECULAR_FORMULA>
C31H62O2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.47498122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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_COORDINATE_TYPE>
1
5
255

$$$$