PC-Compounds ::= {
  {
    id {
      id cid 3806114
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        7,
        13,
        8,
        14,
        9,
        10,
        9,
        10,
        8,
        9,
        11,
        10,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 11,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 12,
        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
        },
        conformers {
          {
            x {
              { -9462, 10, -4 },
              { 9458, 10, -4 },
              { -12117, 10, -4 },
              { 12113, 10, -4 },
              { -25893, 10, -4 },
              { 25898, 10, -4 },
              { -75, 10, -2 },
              { 75, 10, -2 },
              { -15912, 10, -4 },
              { 15914, 10, -4 },
              { -11895, 10, -4 },
              { 11977, 10, -4 },
              { -19001, 10, -4 },
              { 522, 10, -3 }
            },
            y {
              { 15514, 10, -4 },
              { -1552, 10, -3 },
              { -1481, 10, -3 },
              { 14812, 10, -4 },
              { 3258, 10, -4 },
              { -325, 10, -3 },
              { 1389, 10, -4 },
              { -1394, 10, -4 },
              { -3899, 10, -4 },
              { 39, 10, -2 },
              { -3065, 10, -4 },
              { 3103, 10, -4 },
              { 17091, 10, -4 },
              { -18575, 10, -4 }
            },
            z {
              { 939, 10, -3 },
              { 9389, 10, -4 },
              { -8347, 10, -4 },
              { -8339, 10, -4 },
              { -6295, 10, -4 },
              { -6298, 10, -4 },
              { 8507, 10, -4 },
              { 8507, 10, -4 },
              { -3258, 10, -4 },
              { -3256, 10, -4 },
              { 17528, 10, -4 },
              { 17467, 10, -4 },
              { 10437, 10, -4 },
              { 17591, 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 "003A13A200000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 17898, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50893, 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 {
                  "137420 1 8268304793518243224",
                  "18185500 45 18410003330032047098",
                  "20653085 51 17894920662634089172",
                  "23211744 25 17832978721684776435",
                  "23235685 24 15719109171222714294",
                  "23552423 10 18411133683872905103",
                  "29004967 10 17676763180374796642",
                  "5084963 1 16516547640425980280"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17058, 10, -2 },
                  { 286, 10, -2 },
                  { 14, 10, -1 },
                  { 109, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -12, 10, -2 },
                  { 0, 10, 0 },
                  { 97, 10, -2 },
                  { 0, 10, 0 },
                  { -6, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -45, 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 { 333891, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1012, 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 {
              5,
              17,
              14,
              20,
              16,
              26,
              23,
              19,
              1,
              7,
              2,
              18,
              21,
              15,
              9,
              13,
              11,
              22,
              24,
              12,
              10,
              3,
              25,
              4,
              8,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.68",
          "10 0.91",
          "13 0.4",
          "14 0.4",
          "2 -0.68",
          "3 -0.9",
          "4 -0.9",
          "5 -0.9",
          "6 -0.9",
          "7 0.17",
          "8 0.17",
          "9 0.91"
        }
      },
      {
        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 { 3, 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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 3 5 9 anion",
          "3 4 6 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}