PC-Compounds ::= {
  {
    id {
      id cid 70367166
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        2,
        8,
        9,
        12,
        8,
        9,
        7,
        8,
        10,
        9,
        11
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 8,
        lbottom 10,
        right 7,
        rtop 9,
        rbottom 11,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -31847, 10, -4 },
              { -19829, 10, -4 },
              { 30531, 10, -4 },
              { -9023, 10, -4 },
              { 10483, 10, -4 },
              { -276, 10, -4 },
              { 12441, 10, -4 },
              { -9973, 10, -4 },
              { 17493, 10, -4 },
              { -3817, 10, -4 },
              { 19642, 10, -4 },
              { 33742, 10, -4 }
            },
            y {
              { 7774, 10, -4 },
              { -3686, 10, -4 },
              { 3912, 10, -4 },
              { 4187, 10, -4 },
              { 12806, 10, -4 },
              { -14024, 10, -4 },
              { -10742, 10, -4 },
              { -3363, 10, -4 },
              { 3135, 10, -4 },
              { -24238, 10, -4 },
              { -18528, 10, -4 },
              { 1318, 10, -3 }
            },
            z {
              { 3517, 10, -4 },
              { 5757, 10, -4 },
              { -1412, 10, -4 },
              { -13166, 10, -4 },
              { 4641, 10, -4 },
              { -175, 10, -4 },
              { 2413, 10, -4 },
              { -3615, 10, -4 },
              { 2041, 10, -4 },
              { 491, 10, -4 },
              { 4725, 10, -4 },
              { -1606, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0431B7BE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 223176, 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 { 20359, 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 {
                  "10857977 72 17095530595294551011",
                  "14390081 3 18272931618107969833",
                  "20096714 4 18342733065588035922",
                  "20653085 51 17274547636457432832",
                  "21040471 1 18339919424017443770",
                  "23235685 24 18411976966452363240",
                  "29004967 10 16877666755317000971",
                  "5084963 1 18116139146647009046"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16361, 10, -2 },
                  { 404, 10, -2 },
                  { 126, 10, -2 },
                  { 83, 10, -2 },
                  { 123, 10, -2 },
                  { 15, 10, -2 },
                  { -18, 10, -2 },
                  { -139, 10, -2 },
                  { 51, 10, -2 },
                  { -23, 10, -2 },
                  { 11, 10, -2 },
                  { 23, 10, -2 },
                  { -5, 10, -2 },
                  { -2, 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 { 310805, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1008, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              13,
              10,
              20,
              14,
              3,
              22,
              23,
              19,
              7,
              12,
              9,
              4,
              6,
              8,
              2,
              11,
              21,
              24,
              5,
              17,
              18,
              16,
              15
            }
          }
        }
      }
    },
    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 -0.06",
          "10 0.15",
          "11 0.15",
          "12 0.5",
          "2 -0.09",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 -0.14",
          "7 -0.14",
          "8 0.71",
          "9 0.71"
        }
      },
      {
        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 {
          "4",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 3 5 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}