PC-Compounds ::= {
  {
    id {
      id cid 5245535
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        2,
        3,
        4,
        5,
        8,
        7,
        13,
        14,
        15,
        8,
        9,
        10,
        11,
        12
      },
      order {
        single,
        single,
        double,
        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,
          14,
          15
        },
        conformers {
          {
            x {
              { 14097, 10, -4 },
              { -1857, 10, -4 },
              { 2024, 10, -3 },
              { 14296, 10, -4 },
              { 18127, 10, -4 },
              { -28984, 10, -4 },
              { -24972, 10, -4 },
              { -10947, 10, -4 },
              { -25472, 10, -4 },
              { -32304, 10, -4 },
              { -8061, 10, -4 },
              { -10544, 10, -4 },
              { -38428, 10, -4 },
              { -2907, 10, -3 },
              { -22576, 10, -4 }
            },
            y {
              { -697, 10, -4 },
              { -1349, 10, -4 },
              { -11115, 10, -4 },
              { -3517, 10, -4 },
              { 12925, 10, -4 },
              { -8858, 10, -4 },
              { 502, 10, -3 },
              { 7591, 10, -4 },
              { 5718, 10, -4 },
              { 11721, 10, -4 },
              { 17898, 10, -4 },
              { 6218, 10, -4 },
              { -10955, 10, -4 },
              { -10374, 10, -4 },
              { -1577, 10, -3 }
            },
            z {
              { 66, 10, -4 },
              { -3729, 10, -4 },
              { -815, 10, -3 },
              { 14412, 10, -4 },
              { -3396, 10, -4 },
              { 833, 10, -4 },
              { -2593, 10, -4 },
              { 2556, 10, -4 },
              { -13497, 10, -4 },
              { 197, 10, -3 },
              { 242, 10, -4 },
              { 13419, 10, -4 },
              { -266, 10, -3 },
              { 11008, 10, -4 },
              { -329, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00500A5F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 83358, 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 { 30519, 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 {
                  "10857977 72 18130495435906346283",
                  "12932741 1 18334011679390375101",
                  "12932764 1 17603867771804659685",
                  "14390081 3 17603585235812920909",
                  "23552423 10 18410578349096855759",
                  "23552449 11 18113606881026247696",
                  "24536 1 18270673182285066413",
                  "29004967 10 17918269848659086625",
                  "3248919 1 18343012281707282981",
                  "5084963 1 18131352960175514005",
                  "5460574 1 9439406826249247053"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14003, 10, -2 },
                  { 393, 10, -2 },
                  { 109, 10, -2 },
                  { 9, 10, -1 },
                  { 22, 10, -1 },
                  { 7, 10, -2 },
                  { -25, 10, -2 },
                  { -58, 10, -2 },
                  { 25, 10, -2 },
                  { -16, 10, -2 },
                  { 13, 10, -2 },
                  { -45, 10, -2 },
                  { -11, 10, -2 },
                  { 7, 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 { 247196, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 916, 10, -1 }
              }
            }
          }
        },
        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 {
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              5,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 1.63",
          "13 0.45",
          "14 0.45",
          "15 0.45",
          "2 -0.46",
          "3 -0.82",
          "4 -0.82",
          "5 -0.82",
          "6 -0.85",
          "7 0.5",
          "8 0.28"
        }
      },
      {
        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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "4 1 3 4 5 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}