PC-Compounds ::= {
  {
    id {
      id cid 115196
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    },
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        top 11,
        bottom 13,
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      },
      tetrahedral {
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        top 14,
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      },
      tetrahedral {
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        top 10,
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      },
      tetrahedral {
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        top 12,
        bottom 15,
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      },
      tetrahedral {
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        top 17,
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      },
      tetrahedral {
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        above 10,
        top 21,
        bottom 18,
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      },
      tetrahedral {
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        top 25,
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      },
      tetrahedral {
        center 18,
        above 12,
        top 27,
        bottom 23,
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        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 26,
        bottom 21,
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      },
      tetrahedral {
        center 25,
        above 3,
        top 29,
        bottom 17,
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      },
      tetrahedral {
        center 26,
        above 4,
        top 23,
        bottom 24,
        below 63,
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        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 6,
        top 25,
        bottom 30,
        below 67,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 29,
        top 32,
        bottom 31,
        below 69,
        parity counterclockwise,
        type tetrahedral
      }
    },
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    },
    charge 0,
    props {
      {
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          label "Compound",
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        },
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      {
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      {
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
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      {
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          software "Cactvs",
          source "Xemistry GmbH",
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        },
        value binary '00000371F07838000000000000000000000000000001800000003060
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00000001000000011012000000024000040000010001CAECFCCF8000000000000000C000060000
208001000008000000'H
      },
      {
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          label "IUPAC Name",
          name "Allowed",
          datatype string,
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          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(1S,2R,3R,4S)-2,3-dih
ydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.
0.02,7.012,16]octadecan-8-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dih
ydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.
7.0.02,7.012,16]octadecan-8-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1<I>S</I>,2<I>R</I>,4<I>R</I>,5<I>S</I>,7<I>S</I>,11<I>S<
/I>,12<I>S</I>,15<I>R</I>,16<I>S</I>)-15-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S
</I>)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxa
tetracyclo[9.7.0.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]octadecan-8-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dih
ydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.
7.0.02,7.012,16]octadecan-8-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5,6-dim
ethyl-3,4-bis(oxidanyl)heptan-2-yl]-2,16-dimethyl-4,5-bis(oxidanyl)-9-oxatetra
cyclo[9.7.0.02,7.012,16]octadecan-8-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(1S,2R,3R,4S)-2,3-dih
ydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.
0.02,7.012,16]octadecan-8-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-
17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32
H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IXVMHGVQKLDRKH-KNBKMWSGSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 48, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "480.34508925"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C28H48O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "480.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)
C)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4
[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 107, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "480.34508925"
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 13,
      atom-chiral-def 13,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}