PC-Compounds ::= {
  {
    id {
      id cid 126383
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        8,
        8,
        8
      },
      aid2 {
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        15,
        10,
        8,
        12,
        13,
        6,
        9,
        7,
        9,
        7,
        14,
        9,
        10,
        11
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 9,
        bottom 10,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 15938, 10, -4 },
              { 26811, 10, -4 },
              { 11414, 10, -4 },
              { -15078, 10, -4 },
              { -10245, 10, -4 },
              { -25424, 10, -4 },
              { -23018, 10, -4 },
              { 7957, 10, -4 },
              { -6242, 10, -4 },
              { 17888, 10, -4 },
              { 9092, 10, -4 },
              { 11344, 10, -4 },
              { 20936, 10, -4 },
              { -34544, 10, -4 },
              { 22474, 10, -4 }
            },
            y {
              { 17315, 10, -4 },
              { 673, 10, -4 },
              { -19177, 10, -4 },
              { 1563, 10, -4 },
              { -2225, 10, -4 },
              { 349, 10, -3 },
              { 1358, 10, -4 },
              { -5389, 10, -4 },
              { -1894, 10, -4 },
              { 4286, 10, -4 },
              { -4502, 10, -4 },
              { -20249, 10, -4 },
              { -21206, 10, -4 },
              { 6388, 10, -4 },
              { 23174, 10, -4 }
            },
            z {
              { -3117, 10, -4 },
              { 7672, 10, -4 },
              { -2561, 10, -4 },
              { -11277, 10, -4 },
              { 10519, 10, -4 },
              { -2974, 10, -4 },
              { 10038, 10, -4 },
              { -6119, 10, -4 },
              { -2242, 10, -4 },
              { 61, 10, -4 },
              { -16997, 10, -4 },
              { 7578, 10, -4 },
              { -5581, 10, -4 },
              { -634, 10, -3 },
              { 126, 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 "0001EDAF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 111911, 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 { 35583, 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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                  "14390081 3 16630526236807422937",
                  "18185500 45 17632292363158383097",
                  "20653085 51 16199327527895944176",
                  "21040471 1 18129382760103639638",
                  "23235685 24 18341899618773589120",
                  "23552423 10 16342589340329836575",
                  "29004967 10 18335424521572117170",
                  "369184 2 17676200307968228233",
                  "5084963 1 18201430436919604396"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 342, 10, -2 },
                  { 123, 10, -2 },
                  { 98, 10, -2 },
                  { 43, 10, -2 },
                  { 21, 10, -2 },
                  { 7, 10, -2 },
                  { -67, 10, -2 },
                  { 54, 10, -2 },
                  { -83, 10, -2 },
                  { -16, 10, -2 },
                  { 32, 10, -2 },
                  { -2, 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 { 346421, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 991, 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 "2012.02.08"
            },
            value ivec {
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              10,
              2,
              3,
              6,
              7,
              4,
              9,
              5
            }
          }
        }
      }
    },
    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 -0.65",
          "10 0.66",
          "12 0.36",
          "13 0.36",
          "14 0.27",
          "15 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 -0.71",
          "5 -0.23",
          "6 0.57",
          "7 -0.42",
          "8 0.51",
          "9 0.34"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 10 anion",
          "3 4 5 9 cation",
          "5 4 5 6 7 9 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}