181572
  -OEChem-04192405242D

101100  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0536    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9196    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6517    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5177    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3837    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2497    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1158    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9880    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1910    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0570   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7201    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9230    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7890   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5861   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4521    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6551    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5211   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3182   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1842    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3871    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2531   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.0502   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9162    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1192    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9852   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.7823   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6483    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.8512    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.8058   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.6527   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4258    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1101  1  0  0  0  0
  2 35  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  6  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  8  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 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 12  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 14  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 15  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 16  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 17  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 18  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 19  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 20  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 21  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 22  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 21 23  1  0  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 22 24  1  0  0  0  0
 22 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 25  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 26  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 27  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 28  1  0  0  0  0
 26 82  1  0  0  0  0
 26 83  1  0  0  0  0
 27 29  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 30  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 31  1  0  0  0  0
 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
 30 32  1  0  0  0  0
 30 90  1  0  0  0  0
 30 91  1  0  0  0  0
 31 33  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 32 34  1  0  0  0  0
 32 94  1  0  0  0  0
 32 95  1  0  0  0  0
 33 35  1  0  0  0  0
 33 96  1  0  0  0  0
 33 97  1  0  0  0  0
 34 98  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tritriacontanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
tritriacontanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
tritriacontanoic acid

> <PUBCHEM_IUPAC_NAME>
tritriacontanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tritriacontanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ceromelissic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
HQRWEDFDJHDPJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
15.6

> <PUBCHEM_EXACT_MASS>
494.50628134

> <PUBCHEM_MOLECULAR_FORMULA>
C33H66O2

> <PUBCHEM_MOLECULAR_WEIGHT>
494.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.50628134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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

$$$$