PC-Compounds ::= {
  {
    id {
      id cid 301119
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        8,
        57,
        10,
        60,
        12,
        63,
        19,
        64,
        19,
        25,
        9,
        47,
        48,
        9,
        10,
        29,
        12,
        19,
        11,
        30,
        20,
        31,
        32,
        33,
        34,
        14,
        15,
        35,
        36,
        16,
        37,
        38,
        18,
        39,
        40,
        17,
        41,
        42,
        24,
        45,
        46,
        25,
        43,
        44,
        24,
        49,
        22,
        23,
        50,
        51,
        25,
        52,
        53,
        26,
        54,
        55,
        56,
        27,
        58,
        59,
        28,
        61,
        62,
        65,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 10,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 8,
        bottom 12,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 8,
        bottom 11,
        below 30,
        parity any,
        type tetrahedral
      },
      planar {
        left 20,
        ltop 11,
        lbottom 49,
        right 24,
        rtop 17,
        rbottom 56,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 146613, 10, -4 },
              { 3769, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 4769, 10, -3 },
              { 120632, 10, -4 },
              { 111972, 10, -4 },
              { 129292, 10, -4 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 137953, 10, -4 },
              { 3403, 10, -3 },
              { 77331, 10, -4 },
              { 163933, 10, -4 },
              { 155273, 10, -4 },
              { 172594, 10, -4 },
              { 85991, 10, -4 },
              { 146613, 10, -4 },
              { 181254, 10, -4 },
              { 189914, 10, -4 },
              { 198574, 10, -4 },
              { 5672, 10, -3 },
              { 6538, 10, -3 },
              { 72656, 10, -4 },
              { 64685, 10, -4 },
              { 52439, 10, -4 },
              { 52439, 10, -4 },
              { 124617, 10, -4 },
              { 116647, 10, -4 },
              { 107987, 10, -4 },
              { 115957, 10, -4 },
              { 125307, 10, -4 },
              { 133278, 10, -4 },
              { 107297, 10, -4 },
              { 99326, 10, -4 },
              { 141938, 10, -4 },
              { 133967, 10, -4 },
              { 90666, 10, -4 },
              { 98637, 10, -4 },
              { 3149, 10, -3 },
              { 4079, 10, -3 },
              { 77331, 10, -4 },
              { 159948, 10, -4 },
              { 167919, 10, -4 },
              { 159258, 10, -4 },
              { 151288, 10, -4 },
              { 176579, 10, -4 },
              { 168608, 10, -4 },
              { 85991, 10, -4 },
              { 5672, 10, -3 },
              { 177269, 10, -4 },
              { 185239, 10, -4 },
              { 6538, 10, -3 },
              { 193899, 10, -4 },
              { 185929, 10, -4 },
              { 4579, 10, -3 },
              { 2, 10, 0 },
              { 195474, 10, -4 },
              { 203944, 10, -4 },
              { 201674, 10, -4 }
            },
            y {
              { 17295, 10, -4 },
              { -7705, 10, -4 },
              { -15026, 10, -4 },
              { 2295, 10, -4 },
              { -12705, 10, -4 },
              { -7705, 10, -4 },
              { 10955, 10, -4 },
              { 7295, 10, -4 },
              { 2295, 10, -4 },
              { 2295, 10, -4 },
              { 7295, 10, -4 },
              { -6365, 10, -4 },
              { 7295, 10, -4 },
              { 2295, 10, -4 },
              { 2295, 10, -4 },
              { 7295, 10, -4 },
              { 2295, 10, -4 },
              { 7295, 10, -4 },
              { -2705, 10, -4 },
              { 2295, 10, -4 },
              { 2295, 10, -4 },
              { 7295, 10, -4 },
              { 7295, 10, -4 },
              { 7295, 10, -4 },
              { 2295, 10, -4 },
              { 2295, 10, -4 },
              { 7295, 10, -4 },
              { 2295, 10, -4 },
              { 10395, 10, -4 },
              { -805, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { -10351, 10, -4 },
              { -238, 10, -3 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { -2455, 10, -4 },
              { -2455, 10, -4 },
              { -2455, 10, -4 },
              { -2455, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { -2455, 10, -4 },
              { -2455, 10, -4 },
              { 10955, 10, -4 },
              { 16324, 10, -4 },
              { -3905, 10, -4 },
              { -2455, 10, -4 },
              { -2455, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { 13495, 10, -4 },
              { 20395, 10, -4 },
              { -2455, 10, -4 },
              { -2455, 10, -4 },
              { -10805, 10, -4 },
              { 12044, 10, -4 },
              { 12044, 10, -4 },
              { -20395, 10, -4 },
              { -805, 10, -4 },
              { -3074, 10, -4 },
              { -805, 10, -4 },
              { 7664, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                crossed
              },
              aid1 {
                8,
                9,
                10,
                20
              },
              aid2 {
                1,
                7,
                2,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 468, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 18
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07A38000000000000000000000000000000000000000000
00000000000000000000001E00100800000C9CA180020208004002008800A0D208000000002000
0008080180000803101600810000400007F000090003DAC8808C00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-icos-6-enoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-eicosenoi
c acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylid
ene-icos-6-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3,4-dihydroxy-14-keto-2-methylol-eicos-6-enoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12
-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H
2,1H3,(H,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZZIKIHCNFWXKDY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { -1, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "401.27773796"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H39NO6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "401.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 141, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "401.27773796"
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}