PC-Compounds ::= {
  {
    id {
      id cid 8113
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7
      },
      aid2 {
        6,
        17,
        7,
        18,
        4,
        5,
        12,
        6,
        8,
        9,
        7,
        10,
        11,
        13,
        14,
        15,
        16
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 35915, 10, -4 },
              { -35918, 10, -4 },
              { 7, 10, -4 },
              { 11997, 10, -4 },
              { -12001, 10, -4 },
              { 24481, 10, -4 },
              { -24481, 10, -4 },
              { 12214, 10, -4 },
              { 12211, 10, -4 },
              { -12186, 10, -4 },
              { -12206, 10, -4 },
              { 116, 10, -4 },
              { 24807, 10, -4 },
              { 24942, 10, -4 },
              { -24847, 10, -4 },
              { -25018, 10, -4 },
              { 43731, 10, -4 },
              { -35719, 10, -4 }
            },
            y {
              { -3494, 10, -4 },
              { -3491, 10, -4 },
              { 4525, 10, -4 },
              { -372, 10, -3 },
              { -3726, 10, -4 },
              { 4953, 10, -4 },
              { 4953, 10, -4 },
              { -10031, 10, -4 },
              { -1052, 10, -3 },
              { -1011, 10, -3 },
              { -10456, 10, -4 },
              { 10623, 10, -4 },
              { 11166, 10, -4 },
              { 11446, 10, -4 },
              { 1112, 10, -3 },
              { 1156, 10, -3 },
              { 2288, 10, -4 },
              { -8685, 10, -4 }
            },
            z {
              { 29, 10, -4 },
              { -29, 10, -4 },
              { 0, 10, 0 },
              { -191, 10, -4 },
              { 19, 10, -3 },
              { 51, 10, -4 },
              { -51, 10, -4 },
              { -9163, 10, -4 },
              { 8421, 10, -4 },
              { 9114, 10, -4 },
              { -8474, 10, -4 },
              { 8172, 10, -4 },
              { 9065, 10, -4 },
              { -8756, 10, -4 },
              { -9089, 10, -4 },
              { 8667, 10, -4 },
              { 182, 10, -4 },
              { 8189, 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 "00001FB100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -17306, 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 { 30446, 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 {
                  "11062470 55 18410575088979216673",
                  "14325111 11 18410573985151464130",
                  "14390081 3 18413105065282410017",
                  "5460574 1 9223231845006647617"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12734, 10, -2 },
                  { 596, 10, -2 },
                  { 75, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -33, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 219256, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 852, 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,
              19,
              3,
              16,
              15,
              18,
              5,
              7,
              2,
              12,
              10,
              9,
              11,
              6,
              17,
              8,
              14,
              13,
              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 {
          "10",
          "1 -0.68",
          "12 0.36",
          "17 0.4",
          "18 0.4",
          "2 -0.68",
          "3 -0.9",
          "4 0.27",
          "5 0.27",
          "6 0.28",
          "7 0.28"
        }
      },
      {
        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 { 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 {
          "6",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}