PC-Compounds ::= {
  {
    id {
      id cid 72801
    },
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        26,
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        61,
        62
      },
      order {
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        single,
        single,
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        single,
        single,
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      }
    },
    coords {
      {
        type {
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        },
        conformers {
          {
            x {
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              { 63301, 10, -4 },
              { 6842, 10, -3 },
              { 2866, 10, -3 },
              { 93001, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 38792, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 77762, 10, -4 },
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              { 45981, 10, -4 },
              { 71962, 10, -4 },
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              { 2, 10, 0 },
              { 88382, 10, -4 },
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              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 8189, 10, -3 },
              { 2866, 10, -3 },
              { 90679, 10, -4 },
              { 3732, 10, -3 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 38619, 10, -4 },
              { 42431, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 7767, 10, -3 },
              { 74341, 10, -4 },
              { 58626, 10, -4 },
              { 50656, 10, -4 },
              { 49966, 10, -4 },
              { 41996, 10, -4 },
              { 78067, 10, -4 },
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              { 55577, 10, -4 },
              { 54072, 10, -4 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 91023, 10, -4 },
              { 83037, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 48535, 10, -4 },
              { 5252, 10, -3 },
              { 69407, 10, -4 },
              { 65422, 10, -4 },
              { 87921, 10, -4 },
              { 77721, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 96728, 10, -4 },
              { 84918, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 }
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            y {
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              { 32976, 10, -4 },
              { -3826, 10, -4 },
              { -2504, 10, -4 },
              { -28826, 10, -4 },
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              { -17231, 10, -4 },
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              { 34015, 10, -4 },
              { 22798, 10, -4 },
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              { 10098, 10, -4 },
              { -34652, 10, -4 },
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              { -3463, 10, -3 },
              { -2326, 10, -3 },
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              { 2251, 10, -4 },
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              { -22841, 10, -4 },
              { -1409, 10, -3 },
              { -38575, 10, -4 },
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              { -4652, 10, -4 },
              { -4902, 10, -4 },
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              { 11395, 10, -4 },
              { 10463, 10, -4 },
              { -19902, 10, -4 },
              { -13, 10, -1 }
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          }
        }
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    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
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      },
      {
        urn {
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          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 247, 10, 0 }
      },
      {
        urn {
          label "Count",
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          datatype uint,
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        },
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      {
        urn {
          label "Count",
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          source "Xemistry GmbH",
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        },
        value ival 0
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      {
        urn {
          label "Count",
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          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Fingerprint",
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          datatype fingerprint,
          parameters "extended 2",
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371F07B38000000000000000000000000000000000000000000
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      },
      {
        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 "4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
      },
      {
        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 "4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
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          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
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          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
      },
      {
        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 "4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
      },
      {
        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 "4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15
-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
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          software "InChI",
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          release "2021.10.14"
        },
        value sval "AUFVJZSDSXXFOI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -1, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "376.25733687"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H36N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "376.5"
      },
      {
        urn {
          label "SMILES",
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          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCOCCN2CCOCCOCCN1CCOCCOCC2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
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          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCOCCN2CCOCCOCCN1CCOCCOCC2"
      },
      {
        urn {
          label "Topological",
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 619, 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 "376.25733687"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}