PC-Compounds ::= {
  {
    id {
      id cid 57353583
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        13,
        13,
        14,
        14
      },
      aid2 {
        7,
        11,
        10,
        12,
        12,
        14,
        22,
        7,
        9,
        10,
        8,
        15,
        10,
        16,
        17,
        11,
        12,
        18,
        13,
        14,
        19,
        20,
        21
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 8,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 1,
        lbottom 9,
        right 13,
        rtop 14,
        rbottom 19,
        parity any,
        type planar
      }
    },
    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,
          20,
          21,
          22
        },
        conformers {
          {
            x {
              { -5295, 10, -4 },
              { 27339, 10, -4 },
              { 2979, 10, -4 },
              { 4168, 10, -4 },
              { -38699, 10, -4 },
              { 14544, 10, -4 },
              { 9077, 10, -4 },
              { 17893, 10, -4 },
              { 403, 10, -3 },
              { 21588, 10, -4 },
              { -8133, 10, -4 },
              { 3692, 10, -4 },
              { -20669, 10, -4 },
              { -32515, 10, -4 },
              { 11834, 10, -4 },
              { 26309, 10, -4 },
              { 12531, 10, -4 },
              { 466, 10, -3 },
              { -22566, 10, -4 },
              { -29976, 10, -4 },
              { -39727, 10, -4 },
              { -4655, 10, -3 }
            },
            y {
              { 10258, 10, -4 },
              { 11132, 10, -4 },
              { -22194, 10, -4 },
              { -30093, 10, -4 },
              { 12808, 10, -4 },
              { 793, 10, -4 },
              { 9503, 10, -4 },
              { 20764, 10, -4 },
              { -6992, 10, -4 },
              { 10666, 10, -4 },
              { 344, 10, -4 },
              { -21127, 10, -4 },
              { -1599, 10, -4 },
              { 5735, 10, -4 },
              { 6232, 10, -4 },
              { 23778, 10, -4 },
              { 29553, 10, -4 },
              { -634, 10, -3 },
              { -9093, 10, -4 },
              { 12895, 10, -4 },
              { -1431, 10, -4 },
              { 17217, 10, -4 }
            },
            z {
              { 1024, 10, -3 },
              { -1551, 10, -3 },
              { 13165, 10, -4 },
              { -8274, 10, -4 },
              { -8908, 10, -4 },
              { 1418, 10, -4 },
              { 11842, 10, -4 },
              { 6145, 10, -4 },
              { -4647, 10, -4 },
              { -4872, 10, -4 },
              { 648, 10, -4 },
              { 609, 10, -4 },
              { -3603, 10, -4 },
              { 1748, 10, -4 },
              { 21929, 10, -4 },
              { 12429, 10, -4 },
              { 2485, 10, -4 },
              { -15561, 10, -4 },
              { -11249, 10, -4 },
              { 9616, 10, -4 },
              { 5804, 10, -4 },
              { -5235, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036B256F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 306588, 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 { 40652, 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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                  "11031198 65 18410858742010898125",
                  "12138202 97 18054234494756968772",
                  "12423570 1 16190012693092428634",
                  "13380535 21 18411427194023088851",
                  "14817 1 15397468059828943002",
                  "15490181 7 18195803192116887547",
                  "16945 1 17988655089700821328",
                  "18186145 218 18201165450259481193",
                  "20559304 39 18057874750270922473",
                  "20645476 183 18116440421665476164",
                  "20645477 70 18267575824592958511",
                  "20711985 344 17688022437421056170",
                  "20820808 20 18412827992789674065",
                  "21040471 1 18267858574288687080",
                  "21524375 3 18335132146000005831",
                  "21930827 45 18053377992135973448",
                  "22112679 90 17270617762772000881",
                  "23419403 2 17251240081729985002",
                  "25 1 18340499905948310949",
                  "2748010 2 18127133189082659945",
                  "3060560 45 18411410735228648973",
                  "430814 3 17604427517443446228",
                  "7364860 26 18198334070468363439",
                  "81228 2 17545600518605557715"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25379, 10, -2 },
                  { 403, 10, -2 },
                  { 255, 10, -2 },
                  { 115, 10, -2 },
                  { 355, 10, -2 },
                  { 218, 10, -2 },
                  { 0, 10, 0 },
                  { -319, 10, -2 },
                  { -144, 10, -2 },
                  { -51, 10, -2 },
                  { 9, 10, -2 },
                  { -42, 10, -2 },
                  { -7, 10, -2 },
                  { 17, 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 { 537296, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1416, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              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 {
          "16",
          "1 -0.33",
          "10 0.58",
          "11 -0.06",
          "12 0.91",
          "13 -0.29",
          "14 0.42",
          "19 0.15",
          "2 -0.57",
          "22 0.4",
          "3 -0.9",
          "4 -0.9",
          "5 -0.68",
          "6 -0.59",
          "7 0.48",
          "8 0.05",
          "9 0.33"
        }
      },
      {
        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 { 26, 10, -1 }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "3 3 4 12 anion",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}