PC-Compounds ::= {
  {
    id {
      id cid 1549098
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        3,
        5,
        8,
        9,
        15,
        16,
        9,
        7,
        13,
        14,
        8,
        9,
        10,
        11,
        12
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 8,
        bottom 9,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -1719, 10, -3 },
              { 10909, 10, -4 },
              { -28933, 10, -4 },
              { 22881, 10, -4 },
              { -20699, 10, -4 },
              { 16475, 10, -4 },
              { 7265, 10, -4 },
              { -5416, 10, -4 },
              { 14708, 10, -4 },
              { 5012, 10, -4 },
              { -10425, 10, -4 },
              { -3172, 10, -4 },
              { 1903, 10, -3 },
              { 25112, 10, -4 },
              { 15533, 10, -4 },
              { -3765, 10, -3 }
            },
            y {
              { -4001, 10, -4 },
              { -17423, 10, -4 },
              { 5576, 10, -4 },
              { -3565, 10, -4 },
              { -8188, 10, -4 },
              { 17147, 10, -4 },
              { 5793, 10, -4 },
              { 9863, 10, -4 },
              { -52, 10, -2 },
              { 247, 10, -3 },
              { 18081, 10, -4 },
              { 13119, 10, -4 },
              { 20314, 10, -4 },
              { 14294, 10, -4 },
              { -24671, 10, -4 },
              { 2648, 10, -4 }
            },
            z {
              { -3156, 10, -4 },
              { 2861, 10, -4 },
              { -8527, 10, -4 },
              { -10617, 10, -4 },
              { 1076, 10, -3 },
              { 6501, 10, -4 },
              { 565, 10, -3 },
              { -1808, 10, -4 },
              { -1664, 10, -4 },
              { 15846, 10, -4 },
              { 3437, 10, -4 },
              { -12032, 10, -4 },
              { -2845, 10, -4 },
              { 11096, 10, -4 },
              { -1863, 10, -4 },
              { -4972, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0017A32A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 66718, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25429, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "12932741 1 18408603690679980037",
                  "137420 1 10935056207086728288",
                  "18185500 45 18123471570654661314",
                  "20711985 344 17554064138335846396",
                  "21040471 1 18051122893908925392",
                  "21922407 69 15984809502017877171",
                  "23552333 60 17632280311664773369",
                  "23552449 11 18058430080488045913",
                  "24536 1 17530676623980169879",
                  "29004967 10 18411421717253925960"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16061, 10, -2 },
                  { 342, 10, -2 },
                  { 146, 10, -2 },
                  { 96, 10, -2 },
                  { 152, 10, -2 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { -8, 10, -2 },
                  { 63, 10, -2 },
                  { -63, 10, -2 },
                  { -25, 10, -2 },
                  { 12, 10, -2 },
                  { -5, 10, -2 },
                  { 51, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 291021, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 103, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              9,
              14,
              15,
              12,
              11,
              6,
              13,
              2,
              3,
              7,
              5,
              8,
              4,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 0.36",
          "13 0.36",
          "14 0.36",
          "15 0.5",
          "16 0.5",
          "2 -0.65",
          "3 -0.55",
          "4 -0.57",
          "5 -0.5",
          "6 -0.99",
          "7 0.33",
          "8 0.19",
          "9 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "1 6 donor",
          "3 2 4 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}