PC-Compounds ::= {
  {
    id {
      id cid 10352
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7
      },
      aid2 {
        3,
        4,
        6,
        8,
        3,
        5,
        7,
        9,
        10,
        11,
        5,
        12,
        13,
        14,
        15,
        7,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 3,
        top 4,
        bottom 6,
        below 8,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 2,
        above 3,
        top 5,
        bottom 7,
        below 9,
        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
        },
        conformers {
          {
            x {
              { 288, 10, -4 },
              { 285, 10, -4 },
              { 373, 10, -4 },
              { -12558, 10, -4 },
              { -12559, 10, -4 },
              { 12087, 10, -4 },
              { 12084, 10, -4 },
              { 979, 10, -4 },
              { 974, 10, -4 },
              { 935, 10, -3 },
              { -8518, 10, -4 },
              { -12515, 10, -4 },
              { -21444, 10, -4 },
              { -21448, 10, -4 },
              { -12518, 10, -4 },
              { 18884, 10, -4 },
              { 1888, 10, -3 }
            },
            y {
              { -11167, 10, -4 },
              { 11167, 10, -4 },
              { 0, 10, 0 },
              { -7771, 10, -4 },
              { 7769, 10, -4 },
              { -6706, 10, -4 },
              { 6708, 10, -4 },
              { -21309, 10, -4 },
              { 21309, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -1183, 10, -3 },
              { -11519, 10, -4 },
              { 11515, 10, -4 },
              { 11828, 10, -4 },
              { -13117, 10, -4 },
              { 13121, 10, -4 }
            },
            z {
              { -3119, 10, -4 },
              { -3119, 10, -4 },
              { -13602, 10, -4 },
              { 4726, 10, -4 },
              { 4726, 10, -4 },
              { 5194, 10, -4 },
              { 5194, 10, -4 },
              { -7059, 10, -4 },
              { -706, 10, -3 },
              { -19916, 10, -4 },
              { -2001, 10, -3 },
              { 14898, 10, -4 },
              { -474, 10, -4 },
              { -475, 10, -4 },
              { 14898, 10, -4 },
              { 10574, 10, -4 },
              { 10574, 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 "0000287000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 289789, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 5074, 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 9357031423422362230",
                  "137420 1 11301173705974116164",
                  "21040471 1 18194135022671801297",
                  "29004967 10 15430038781098780456",
                  "5943 1 13061961609856027653"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14406, 10, -2 },
                  { 148, 10, -2 },
                  { 127, 10, -2 },
                  { 105, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -1 },
                  { 0, 10, 0 },
                  { 43, 10, -2 },
                  { 5, 10, -2 },
                  { 4, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 310777, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 81, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 0.14",
          "16 0.15",
          "17 0.15",
          "2 0.14",
          "6 -0.29",
          "7 -0.29"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 6, 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 {
          "1",
          "7 1 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}