PC-Compounds ::= {
  {
    id {
      id cid 439196
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        s,
        s,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
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        17,
        8,
        18,
        5,
        15,
        6,
        16,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 7,
        bottom 6,
        below 9,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 8,
        bottom 5,
        below 10,
        parity counterclockwise,
        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,
          18
        },
        conformers {
          {
            x {
              { 20989, 10, -4 },
              { -30235, 10, -4 },
              { 15891, 10, -4 },
              { -11874, 10, -4 },
              { 815, 10, -3 },
              { -5328, 10, -4 },
              { 16777, 10, -4 },
              { -1437, 10, -3 },
              { 6156, 10, -4 },
              { -3677, 10, -4 },
              { 26282, 10, -4 },
              { 11842, 10, -4 },
              { -9686, 10, -4 },
              { -1667, 10, -3 },
              { 23951, 10, -4 },
              { -13576, 10, -4 },
              { 27269, 10, -4 },
              { -34265, 10, -4 }
            },
            y {
              { 16002, 10, -4 },
              { 9305, 10, -4 },
              { -14997, 10, -4 },
              { -15582, 10, -4 },
              { -5387, 10, -4 },
              { -2988, 10, -4 },
              { 7154, 10, -4 },
              { 6491, 10, -4 },
              { -9905, 10, -4 },
              { 76, 10, -3 },
              { 4318, 10, -4 },
              { 14192, 10, -4 },
              { 1626, 10, -3 },
              { 2261, 10, -4 },
              { -16747, 10, -4 },
              { -19131, 10, -4 },
              { 5771, 10, -4 },
              { -3486, 10, -4 }
            },
            z {
              { -8168, 10, -4 },
              { -2524, 10, -4 },
              { -2071, 10, -4 },
              { -3483, 10, -4 },
              { 5086, 10, -4 },
              { -201, 10, -3 },
              { 7185, 10, -4 },
              { 5986, 10, -4 },
              { 14887, 10, -4 },
              { -12166, 10, -4 },
              { 11836, 10, -4 },
              { 13947, 10, -4 },
              { 7405, 10, -4 },
              { 1582, 10, -3 },
              { 308, 10, -3 },
              { 5409, 10, -4 },
              { -14147, 10, -4 },
              { -2517, 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 "0006B39C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 138332, 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 { 20306, 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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                  "14390081 3 18342172306157820777",
                  "20096714 4 18411418401533885688",
                  "20653085 51 18044676414512721548",
                  "21040471 1 18342733031164864217",
                  "23552423 10 18410288112255271719",
                  "24536 1 18336814381558009858",
                  "5084963 1 18129094516221618737"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1606, 10, -1 },
                  { 378, 10, -2 },
                  { 171, 10, -2 },
                  { 89, 10, -2 },
                  { 189, 10, -2 },
                  { 17, 10, -2 },
                  { 4, 10, -2 },
                  { -181, 10, -2 },
                  { -42, 10, -2 },
                  { -53, 10, -2 },
                  { -38, 10, -2 },
                  { -19, 10, -2 },
                  { -15, 10, -2 },
                  { -27, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 271201, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 111, 10, 0 }
              }
            }
          }
        },
        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 {
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              9,
              13,
              11,
              15,
              3,
              5,
              6,
              4,
              7,
              12,
              14,
              8,
              10
            }
          }
        }
      }
    },
    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 -0.41",
          "15 0.4",
          "16 0.4",
          "17 0.18",
          "18 0.18",
          "2 -0.41",
          "3 -0.68",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "7 0.23",
          "8 0.23"
        }
      },
      {
        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 { 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 3 donor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}