PC-Compounds ::= {
  {
    id {
      id cid 55289174
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        10
      },
      aid2 {
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        7,
        10,
        8,
        10,
        6,
        8,
        9,
        12,
        13,
        14,
        15,
        8,
        9,
        11
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 6,
        right 8,
        rtop 7,
        rbottom 3,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -20756, 10, -4 },
              { 6741, 10, -4 },
              { 22039, 10, -4 },
              { 6018, 10, -4 },
              { -20818, 10, -4 },
              { -7342, 10, -4 },
              { -261, 10, -4 },
              { 9349, 10, -4 },
              { -14948, 10, -4 },
              { 19978, 10, -4 },
              { 28152, 10, -4 },
              { -15359, 10, -4 },
              { -30912, 10, -4 },
              { -11127, 10, -4 },
              { -9225, 10, -4 }
            },
            y {
              { -4936, 10, -4 },
              { -15701, 10, -4 },
              { 1327, 10, -4 },
              { 1877, 10, -3 },
              { -5152, 10, -4 },
              { 20589, 10, -4 },
              { -4791, 10, -4 },
              { 6373, 10, -4 },
              { -4967, 10, -4 },
              { -11512, 10, -4 },
              { -18874, 10, -4 },
              { -5159, 10, -4 },
              { -5278, 10, -4 },
              { 18721, 10, -4 },
              { 3047, 10, -3 }
            },
            z {
              { 11312, 10, -4 },
              { 207, 10, -4 },
              { -22, 10, -3 },
              { -93, 10, -4 },
              { -1195, 10, -3 },
              { 125, 10, -4 },
              { 233, 10, -4 },
              { -38, 10, -4 },
              { 49, 10, -3 },
              { -67, 10, -4 },
              { -146, 10, -4 },
              { -20507, 10, -4 },
              { -12967, 10, -4 },
              { -9172, 10, -4 },
              { 1796, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "034BA55600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 319862, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30865, 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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                  "18185500 45 18272086149226549655",
                  "21040471 1 17690281938010889272",
                  "23552423 10 18044667399355157670",
                  "2748010 2 18267302041274849356",
                  "29004967 10 18335426776451170202",
                  "5084963 1 18057600073784368503"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 27, 10, -1 },
                  { 177, 10, -2 },
                  { 79, 10, -2 },
                  { 14, 10, -2 },
                  { 94, 10, -2 },
                  { 2, 10, -2 },
                  { -78, 10, -2 },
                  { 5, 10, -2 },
                  { -16, 10, -2 },
                  { 0, 10, 0 },
                  { 48, 10, -2 },
                  { -14, 10, -2 },
                  { -2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 369679, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1002, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.01.18"
            },
            value ivec {
              2,
              4,
              1,
              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 {
          "15",
          "1 -0.57",
          "10 0.6",
          "11 0.06",
          "12 0.37",
          "13 0.37",
          "14 0.36",
          "15 0.36",
          "2 -0.66",
          "3 -0.66",
          "4 -0.5",
          "5 -0.8",
          "6 -0.67",
          "7 0.45",
          "8 0.66",
          "9 0.63"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 5 donor",
          "3 2 3 10 cation",
          "3 3 4 8 cation",
          "5 2 3 7 8 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}