PC-Compounds ::= {
  {
    id {
      id cid 104775
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        6,
        6,
        4,
        5,
        7,
        8,
        6,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 19309, 10, -4 },
              { 8423, 10, -4 },
              { -15562, 10, -4 },
              { -1776, 10, -4 },
              { -20247, 10, -4 },
              { 9854, 10, -4 },
              { -1554, 10, -3 },
              { -22778, 10, -4 },
              { 735, 10, -4 },
              { -2164, 10, -4 },
              { -13754, 10, -4 },
              { -20476, 10, -4 },
              { -30368, 10, -4 }
            },
            y {
              { 5161, 10, -4 },
              { -12575, 10, -4 },
              { 2123, 10, -4 },
              { 8611, 10, -4 },
              { -2901, 10, -4 },
              { -419, 10, -4 },
              { -6207, 10, -4 },
              { 9479, 10, -4 },
              { 12537, 10, -4 },
              { 17226, 10, -4 },
              { -10807, 10, -4 },
              { 5242, 10, -4 },
              { -6995, 10, -4 }
            },
            z {
              { 5777, 10, -4 },
              { -3626, 10, -4 },
              { -5305, 10, -4 },
              { -4683, 10, -4 },
              { 8276, 10, -4 },
              { -438, 10, -4 },
              { -12428, 10, -4 },
              { -9051, 10, -4 },
              { -14614, 10, -4 },
              { 2102, 10, -4 },
              { 12146, 10, -4 },
              { 15589, 10, -4 },
              { 7472, 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 "0001994700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 20182, 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 { 20352, 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 {
                  "139733 1 12679183786708799357",
                  "20096714 4 15626222437545702353",
                  "24536 1 18113902615452584781",
                  "29004967 10 18334862714127514905",
                  "5943 1 12720657713058417020"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 253, 10, -2 },
                  { 1, 10, 0 },
                  { 85, 10, -2 },
                  { 37, 10, -2 },
                  { 4, 10, -2 },
                  { 4, 10, -2 },
                  { 24, 10, -2 },
                  { 6, 10, -1 },
                  { -2, 10, -2 },
                  { -12, 10, -2 },
                  { 6, 10, -2 },
                  { 6, 10, -2 },
                  { 32, 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 { 199221, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 726, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 -0.9",
          "2 -0.9",
          "4 -0.11",
          "6 0.91"
        }
      },
      {
        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 { 2, 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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 5 hydrophobe",
          "3 1 2 6 anion"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}