99973
  -OEChem-05122403332D

 65 70  0     1  0  0  0  0  0999 V2000
    8.9944    0.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095   -0.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492   -0.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0668   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079   -0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    3.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6543   -3.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9385   -2.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -3.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536   -0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    0.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8236   -3.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -3.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    0.8309    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9261    0.7073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1286   -0.1648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2374    1.4324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5294   -1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    1.6629    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1945   -1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535   -2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5233   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3234   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3788   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266   -2.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1582    1.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    1.2898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5294   -0.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    2.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    3.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846    0.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2635   -3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1827   -2.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5739   -3.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    0.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416    0.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -3.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -3.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  1  0  0  0  0
  3 53  1  0  0  0  0
  4 22  1  0  0  0  0
  4 54  1  0  0  0  0
  5 24  1  0  0  0  0
  5 41  1  0  0  0  0
  6 29  1  0  0  0  0
  6 55  1  0  0  0  0
  7 27  2  0  0  0  0
  8 31  1  0  0  0  0
  8 56  1  0  0  0  0
  9 33  1  0  0  0  0
  9 57  1  0  0  0  0
 10 35  1  0  0  0  0
 10 59  1  0  0  0  0
 11 32  2  0  0  0  0
 12 36  1  0  0  0  0
 12 60  1  0  0  0  0
 13 38  1  0  0  0  0
 13 61  1  0  0  0  0
 14 40  1  0  0  0  0
 14 62  1  0  0  0  0
 15 41  2  0  0  0  0
 16 42  1  0  0  0  0
 16 63  1  0  0  0  0
 17 44  1  0  0  0  0
 17 64  1  0  0  0  0
 18 45  1  0  0  0  0
 18 65  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 33  1  0  0  0  0
 28 30  1  0  0  0  0
 28 36  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  2  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 33 35  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
 37 42  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 58  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAACRUAAAGgAACAAADBSgmAIwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJNzKCNBqCcQElwBULuYfK7PzOoAADCAAYQABAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <PUBCHEM_IUPAC_CAS_NAME>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1<SUP>2,6</SUP>.0<SUP>5,10</SUP>.0<SUP>11,28</SUP>.0<SUP>16,21</SUP>]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <PUBCHEM_IUPAC_NAME>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
24-(hydroxymethyl)-7,8,9,12,13,14,17,18,19,25,29-undecakis(oxidanyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-methylol-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2

> <PUBCHEM_IUPAC_INCHIKEY>
PPUHUWSVCUJGTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
632.06496378

> <PUBCHEM_MOLECULAR_FORMULA>
C27H20O18

> <PUBCHEM_MOLECULAR_WEIGHT>
632.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O

> <PUBCHEM_CACTVS_TPSA>
322

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
632.06496378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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

> <PUBCHEM_BONDANNOTATIONS>
19  1  3
20  2  3
23  25  8
23  29  8
24  31  3
25  26  8
26  33  8
28  30  8
28  36  8
29  35  8
21  3  3
30  34  8
33  35  8
34  38  8
36  40  8
37  39  8
37  42  8
38  40  8
39  43  8
22  4  3
42  44  8
43  45  8
44  45  8

$$$$