PC-Compounds ::= {
  {
    id {
      id cid 10949
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        9,
        9,
        9
      },
      aid2 {
        6,
        7,
        6,
        8,
        7,
        8,
        7,
        13,
        14,
        8,
        15,
        16,
        9,
        10,
        11,
        12
      },
      order {
        double,
        single,
        single,
        double,
        double,
        single,
        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,
          16
        },
        conformers {
          {
            x {
              { -6818, 10, -4 },
              { -686, 10, -3 },
              { 13941, 10, -4 },
              { 13665, 10, -4 },
              { 13585, 10, -4 },
              { -12869, 10, -4 },
              { 6586, 10, -4 },
              { 6547, 10, -4 },
              { -27778, 10, -4 },
              { -31754, 10, -4 },
              { -31557, 10, -4 },
              { -31492, 10, -4 },
              { 2377, 10, -3 },
              { 8542, 10, -4 },
              { 8434, 10, -4 },
              { 23691, 10, -4 }
            },
            y {
              { 1201, 10, -3 },
              { -11986, 10, -4 },
              { -24, 10, -4 },
              { 23427, 10, -4 },
              { -23471, 10, -4 },
              { 21, 10, -4 },
              { 1121, 10, -3 },
              { -11232, 10, -4 },
              { 46, 10, -4 },
              { -9859, 10, -4 },
              { 7142, 10, -4 },
              { 2959, 10, -4 },
              { 23316, 10, -4 },
              { 32138, 10, -4 },
              { -32166, 10, -4 },
              { -23393, 10, -4 }
            },
            z {
              { -6, 10, -4 },
              { -6, 10, -4 },
              { -5, 10, -4 },
              { 13, 10, -4 },
              { 12, 10, -4 },
              { -6, 10, -4 },
              { -7, 10, -4 },
              { -6, 10, -4 },
              { 12, 10, -4 },
              { 2436, 10, -4 },
              { 7437, 10, -4 },
              { -9858, 10, -4 },
              { 23, 10, -4 },
              { 23, 10, -4 },
              { 2, 10, -3 },
              { 2, 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 "00002AC500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 258032, 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 { 25415, 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 {
                  "18185500 45 18195247715453949367",
                  "21040471 1 17906453577468251973",
                  "23552423 10 18411419527142423295",
                  "23552449 1 17690274911317746990",
                  "241688 4 17906453229596701601",
                  "2748010 2 18121223348400800295",
                  "29004967 10 18336267838522084203"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16031, 10, -2 },
                  { 251, 10, -2 },
                  { 224, 10, -2 },
                  { 57, 10, -2 },
                  { 186, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -159, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { 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 { 328058, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 849, 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 {
          "13",
          "1 -0.62",
          "13 0.4",
          "14 0.4",
          "15 0.4",
          "16 0.4",
          "2 -0.62",
          "3 -0.62",
          "4 -0.9",
          "5 -0.9",
          "6 0.48",
          "7 0.72",
          "8 0.72",
          "9 0.14"
        }
      },
      {
        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 { 0, 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 4 donor",
          "1 5 donor",
          "4 1 3 4 7 cation",
          "4 2 3 5 8 cation",
          "6 1 2 3 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 5
    }
  }
}