PC-Compounds ::= {
  {
    id {
      id cid 55287183
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        6,
        7,
        9,
        18,
        9,
        5,
        7,
        12,
        6,
        9,
        10,
        8,
        11,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 9,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 5,
        below 11,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { 238, 10, -2 },
              { -22127, 10, -4 },
              { -20557, 10, -4 },
              { 5405, 10, -4 },
              { -111, 10, -3 },
              { 6406, 10, -4 },
              { 19703, 10, -4 },
              { 3938, 10, -4 },
              { -15458, 10, -4 },
              { -862, 10, -4 },
              { 4457, 10, -4 },
              { 404, 10, -3 },
              { 22116, 10, -4 },
              { 25628, 10, -4 },
              { 578, 10, -3 },
              { 10344, 10, -4 },
              { -6414, 10, -4 },
              { -31572, 10, -4 }
            },
            y {
              { 5035, 10, -4 },
              { 7298, 10, -4 },
              { -9151, 10, -4 },
              { -1326, 10, -3 },
              { -2683, 10, -4 },
              { 10415, 10, -4 },
              { -12369, 10, -4 },
              { 16843, 10, -4 },
              { -2128, 10, -4 },
              { -54, 10, -2 },
              { 17706, 10, -4 },
              { -1143, 10, -3 },
              { -1822, 10, -3 },
              { -16264, 10, -4 },
              { 9994, 10, -4 },
              { 2563, 10, -3 },
              { 20323, 10, -4 },
              { 7837, 10, -4 }
            },
            z {
              { 3483, 10, -4 },
              { 8202, 10, -4 },
              { -75, 10, -2 },
              { -2511, 10, -4 },
              { 524, 10, -3 },
              { 2617, 10, -4 },
              { 379, 10, -4 },
              { -11013, 10, -4 },
              { 1103, 10, -4 },
              { 15885, 10, -4 },
              { 10551, 10, -4 },
              { -12456, 10, -4 },
              { 9309, 10, -4 },
              { -7951, 10, -4 },
              { -19359, 10, -4 },
              { -12402, 10, -4 },
              { -11834, 10, -4 },
              { 561, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "034B9D8F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 132939, 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 { 30502, 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 {
                  "12423570 1 18264491697975539336",
                  "137420 1 14903347538843890642",
                  "14128692 85 18201719612646342574",
                  "16945 1 18271239546885031818",
                  "18185500 45 18343021107506315179",
                  "20711978 78 17487608629250962598",
                  "21040471 1 18268996569007993064",
                  "23552423 10 18411140242356531282",
                  "24536 1 18188214332923573209",
                  "29004967 10 18040440979430883128",
                  "5084963 1 17970901395800996161"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17235, 10, -2 },
                  { 299, 10, -2 },
                  { 157, 10, -2 },
                  { 91, 10, -2 },
                  { 35, 10, -2 },
                  { 22, 10, -2 },
                  { 6, 10, -2 },
                  { -34, 10, -2 },
                  { -32, 10, -2 },
                  { -42, 10, -2 },
                  { 39, 10, -2 },
                  { 15, 10, -2 },
                  { 2, 10, -1 },
                  { -19, 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 { 32844, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1083, 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 {
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              6,
              4,
              5,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.46",
          "12 0.36",
          "18 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.9",
          "5 0.33",
          "6 0.23",
          "7 0.5",
          "9 0.66"
        }
      },
      {
        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 { 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}