PC-Compounds ::= {
  {
    id {
      id cid 442972
    },
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        h,
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        h,
        h,
        h,
        h
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        1,
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        3,
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        4,
        4,
        4,
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        26,
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        27,
        27,
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        29,
        29,
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        30,
        30
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        27,
        20,
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        18,
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        20,
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        25,
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        28,
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        65,
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        70
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
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        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 10,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 15,
        bottom 6,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 11,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 19,
        bottom 17,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 12,
        bottom 13,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 16,
        bottom 26,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 3,
        top 12,
        bottom 18,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 1,
        top 16,
        bottom 24,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 2,
        top 23,
        bottom 22,
        below 57,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 24,
        top 29,
        bottom 30,
        below 65,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-unknown
        },
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          70,
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        },
        conformers {
          {
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              { -35782, 10, -4 }
            },
            style {
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                wedge-up,
                wedge-down,
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                32,
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                21,
                1,
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                43,
                44,
                2,
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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 {
          label "Count",
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          datatype uint,
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 3
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      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
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          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 '00000371F07A30000000000000000000000000000001A20000003C40
81000000000058800000001E00100800000F7CE18006020002C006008002204200000000002000
0000088008000802140200A10007500006D000982003B0C0F00F80000000000000004000000000
000001000008000000'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 "(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6
',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluore
ne-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol"
      },
      {
        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 "(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6
',10,11b-tetramethyl-3-spiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]flu
orene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]ol"
      },
      {
        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 "(3<I>S</I>,3&apos;<I>R</I>,3&apos;<I>a</I><I>S</I>,6&apos;
<I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>S</I>,7&apos;<I>a</I><I>R</I>,9<I>R</I>
,11<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-3&apos;,6&apos;,10,11<I>b</I>-tetramet
hylspiro[2,3,4,6,6<I>a</I>,6<I>b</I>,7,8,11,11<I>a</I>-decahydro-1<I>H</I>-ben
zo[a]fluorene-9,2&apos;-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-3<I>H</I>-furo[3
,2-b]pyridine]-3-ol"
      },
      {
        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 "(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6
',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluore
ne-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol"
      },
      {
        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 "(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6
',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluore
ne-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol"
      },
      {
        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 "(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6
',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluore
ne-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)1
0-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23
-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QASFUMOKHFSJGL-LAFRSMQTSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 35, 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 "411.313729551"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H41NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "411.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1"
      },
      {
        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]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[
C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1"
      },
      {
        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 { 415, 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 "411.313729551"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}