PC-Compounds ::= {
  {
    id {
      id cid 5570
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9
      },
      aid2 {
        10,
        10,
        4,
        6,
        8,
        5,
        11,
        7,
        10,
        9,
        12,
        9,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { 23191, 10, -4 },
              { 29002, 10, -4 },
              { -16924, 10, -4 },
              { -4003, 10, -4 },
              { 5884, 10, -4 },
              { -2084, 10, -3 },
              { 2105, 10, -4 },
              { -27112, 10, -4 },
              { -1139, 10, -3 },
              { 20086, 10, -4 },
              { -1949, 10, -4 },
              { -31486, 10, -4 },
              { 946, 10, -3 },
              { -23595, 10, -4 },
              { -36359, 10, -4 },
              { -28787, 10, -4 },
              { -14469, 10, -4 }
            },
            y {
              { 15263, 10, -4 },
              { -6555, 10, -4 },
              { 5154, 10, -4 },
              { 8705, 10, -4 },
              { -1029, 10, -4 },
              { -7661, 10, -4 },
              { -14422, 10, -4 },
              { 15613, 10, -4 },
              { -17821, 10, -4 },
              { 2753, 10, -4 },
              { 19342, 10, -4 },
              { -9672, 10, -4 },
              { -2242, 10, -3 },
              { 241, 10, -2 },
              { 11816, 10, -4 },
              { 18593, 10, -4 },
              { -28222, 10, -4 }
            },
            z {
              { -4, 10, -4 },
              { 8, 10, -4 },
              { -3, 10, -4 },
              { -6, 10, -4 },
              { -4, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 9, 10, -4 },
              { 0, 10, 0 },
              { 2, 10, -4 },
              { 48, 10, -4 },
              { 58, 10, -4 },
              { 4, 10, -4 },
              { -5925, 10, -4 },
              { -4423, 10, -4 },
              { 10393, 10, -4 },
              { 16, 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 "000015C200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 268058, 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 { 20359, 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 {
                  "13380535 76 18338794499279238831",
                  "14325111 11 18410573985177993792",
                  "16945 1 18338516326726112423",
                  "193761 8 14735918606770679846",
                  "19973954 147 18338518659062198196",
                  "20653085 51 18337965527261460976",
                  "20871998 184 18128262383393319319",
                  "21040471 1 18410855434469179783",
                  "23235685 24 18339637824439182697",
                  "23552423 10 18260829358019330790",
                  "241688 4 16322595563176651387",
                  "2748010 2 18411139159903226173",
                  "369184 2 18341894146689841914",
                  "5084963 1 18273495684399473162"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 18908, 10, -2 },
                  { 38, 10, -1 },
                  { 182, 10, -2 },
                  { 59, 10, -2 },
                  { 101, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
                  { -124, 10, -2 },
                  { 0, 10, 0 },
                  { -59, 10, -2 },
                  { 0, 10, 0 },
                  { -4, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 393806, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1089, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.9",
          "10 0.98",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "17 0.15",
          "2 -0.9",
          "3 -0.21",
          "4 0.21",
          "5 -0.18",
          "6 0.21",
          "7 -0.15",
          "8 0.49",
          "9 -0.15"
        }
      },
      {
        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 { 1, 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",
          "3 1 2 10 anion",
          "6 3 4 5 6 7 9 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}