PC-Compounds ::= {
  {
    id {
      id cid 64945
    },
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
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        top 9,
        bottom 7,
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      },
      tetrahedral {
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        top 6,
        bottom 14,
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        type tetrahedral
      },
      tetrahedral {
        center 6,
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        top 16,
        bottom 8,
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        type tetrahedral
      },
      tetrahedral {
        center 7,
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        top 10,
        bottom 15,
        below 25,
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        type tetrahedral
      },
      tetrahedral {
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        above 6,
        top 11,
        bottom 12,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 17,
        bottom 24,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 13,
        top 18,
        bottom 26,
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        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 23,
        bottom 12,
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        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 13,
        top 32,
        bottom 27,
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        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 24,
        top 30,
        bottom 33,
        below 65,
        parity clockwise,
        type tetrahedral
      }
    },
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            style {
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    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
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          source "Xemistry GmbH",
          release "2021.10.14"
        },
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      {
        urn {
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          source "Xemistry GmbH",
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        },
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      },
      {
        urn {
          label "Count",
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
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        },
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      },
      {
        urn {
          label "Count",
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          datatype uint,
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371F07830000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F14A08002020800000200880220D208000000002000
0000080100000800101200010000400004800008000388C8F08F8000000000000000C000060000
300000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6
a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H
-picene-4a-carboxylic acid"
      },
      {
        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,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6
a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H
-picene-4a-carboxylic acid"
      },
      {
        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>a</I><I>S</I>,6<I>a</I><I>R</I>,6
<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>S</I>,12<I>a</I><I>R
</I>,14<I>b</I><I>S</I>)-10-hydroxy-1,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-hep
tamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahyd
ro-1<I>H</I>-picene-4<I>a</I>-carboxylic acid"
      },
      {
        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,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6
a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H
-picene-4a-carboxylic acid"
      },
      {
        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,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12
a-heptamethyl-10-oxidanyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1
H-picene-4a-carboxylic acid"
      },
      {
        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,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6
a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H
-picene-4a-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24
(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-
24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WCGUUGGRBIKTOS-GPOJBZKASA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 73, 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 "456.36034539"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C30H48O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "456.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)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]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4
(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)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 { 575, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "456.36034539"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}