PC-Compounds ::= {
  {
    id {
      id cid 581
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        s,
        o,
        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,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        10,
        10,
        10
      },
      aid2 {
        7,
        18,
        8,
        19,
        8,
        9,
        6,
        9,
        14,
        7,
        8,
        11,
        12,
        13,
        10,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        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,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 1353, 10, -3 },
              { 14056, 10, -4 },
              { 26523, 10, -4 },
              { -2389, 10, -3 },
              { -7286, 10, -4 },
              { 4124, 10, -4 },
              { 7599, 10, -4 },
              { 16054, 10, -4 },
              { -2037, 10, -3 },
              { -3034, 10, -3 },
              { 1301, 10, -4 },
              { 15515, 10, -4 },
              { -1118, 10, -4 },
              { -5577, 10, -4 },
              { -40212, 10, -4 },
              { -30838, 10, -4 },
              { -27408, 10, -4 },
              { 2379, 10, -4 },
              { 21895, 10, -4 }
            },
            y {
              { 2221, 10, -3 },
              { -15233, 10, -4 },
              { -8397, 10, -4 },
              { 956, 10, -4 },
              { -1885, 10, -4 },
              { 545, 10, -4 },
              { 15442, 10, -4 },
              { -8047, 10, -4 },
              { -1467, 10, -4 },
              { -4125, 10, -4 },
              { -27, 10, -2 },
              { 17149, 10, -4 },
              { 21309, 10, -4 },
              { -3755, 10, -4 },
              { -5904, 10, -4 },
              { 4544, 10, -4 },
              { -12959, 10, -4 },
              { 1966, 10, -3 },
              { -20646, 10, -4 }
            },
            z {
              { -1021, 10, -3 },
              { -10065, 10, -4 },
              { 7593, 10, -4 },
              { 12691, 10, -4 },
              { -3382, 10, -4 },
              { 5088, 10, -4 },
              { 5652, 10, -4 },
              { 1241, 10, -4 },
              { 1175, 10, -4 },
              { -9784, 10, -4 },
              { 15188, 10, -4 },
              { 13026, 10, -4 },
              { 8743, 10, -4 },
              { -13223, 10, -4 },
              { -543, 10, -3 },
              { -16429, 10, -4 },
              { -15528, 10, -4 },
              { -17212, 10, -4 },
              { -12405, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000024500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 141789, 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 { 25432, 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 {
                  "1 1 18046068426071384292",
                  "10219947 1 18341885290836588234",
                  "12932741 1 17313099795835603769",
                  "12932764 1 16877932859201838835",
                  "14128692 85 18131637780905394052",
                  "20653091 64 18409171046984939243",
                  "20711985 327 18342173341423910288",
                  "20711985 344 17758678841285950594",
                  "21040471 1 17836081552188820488",
                  "23418878 81 18193289708688733668",
                  "23552423 10 18272091604172664719",
                  "29004967 10 18338519642530575002",
                  "5084963 1 18342444972282850539",
                  "528862 383 18263358251921907796",
                  "81228 2 17830453878005249720"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 18706, 10, -2 },
                  { 388, 10, -2 },
                  { 18, 10, -1 },
                  { 115, 10, -2 },
                  { 277, 10, -2 },
                  { 85, 10, -2 },
                  { 3, 10, -2 },
                  { -51, 10, -2 },
                  { 28, 10, -2 },
                  { -181, 10, -2 },
                  { 47, 10, -2 },
                  { 24, 10, -2 },
                  { 5, 10, -2 },
                  { -25, 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 { 344176, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1195, 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 {
              1,
              6,
              22,
              13,
              25,
              24,
              26,
              16,
              15,
              18,
              5,
              23,
              19,
              14,
              21,
              17,
              12,
              11,
              8,
              10,
              20,
              3,
              9,
              7,
              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 {
          "13",
          "1 -0.41",
          "10 0.06",
          "14 0.37",
          "18 0.18",
          "19 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.73",
          "6 0.36",
          "7 0.23",
          "8 0.66",
          "9 0.57"
        }
      },
      {
        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 { 4, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 2 3 8 anion"
        }
      }
    },
    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
    }
  }
}