492390
  -OEChem-04262418242D

 52 55  0     1  0  0  0  0  0999 V2000
    7.8163    3.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705    1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    3.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901    4.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202   -3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9464   -4.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2642    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7103    1.7710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343    1.7642    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7183    2.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9182    2.8057    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5863    3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522   -2.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -2.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502   -3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348    0.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019    1.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7195    3.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1973    3.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1110    1.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    3.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1283    4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -1.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -2.9689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 28  1  0  0  0  0
  9 47  1  0  0  0  0
 10 29  1  0  0  0  0
 10 48  1  0  0  0  0
 11 31  1  0  0  0  0
 11 50  1  0  0  0  0
 12 32  1  0  0  0  0
 12 49  1  0  0  0  0
 13 33  1  0  0  0  0
 13 51  1  0  0  0  0
 14 34  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 46  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
492390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgZNzKCNBqCcQElwBUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

> <PUBCHEM_IUPAC_NAME>
3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-(hydroxymethyl)-3,4,5,11,14,20,21,22-octakis(oxidanyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5,11,14,20,21,22-octahydroxy-13-methylol-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2

> <PUBCHEM_IUPAC_INCHIKEY>
GEAGRKQCZVLNAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
482.06965524

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O14

> <PUBCHEM_MOLECULAR_WEIGHT>
482.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
244

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.06965524

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
18  20  3
15  2  3
23  25  8
23  27  8
24  26  8
24  30  8
25  28  8
26  29  8
27  31  8
28  32  8
29  33  8
17  3  3
30  34  8
31  32  8
33  34  8
16  4  3
19  5  3

$$$$