PC-Compounds ::= {
  {
    id {
      id cid 4498
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
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        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
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        20,
        9,
        7,
        8,
        19,
        5,
        7,
        9,
        10,
        6,
        11,
        12,
        8,
        13,
        14,
        15,
        16,
        17,
        18
      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 9,
        below 10,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
            x {
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              { -21543, 10, -4 },
              { 18299, 10, -4 },
              { -3377, 10, -4 },
              { 3142, 10, -4 },
              { 18109, 10, -4 },
              { 4077, 10, -4 },
              { 24715, 10, -4 },
              { -17655, 10, -4 },
              { -3137, 10, -4 },
              { -1559, 10, -4 },
              { 1581, 10, -4 },
              { 22838, 10, -4 },
              { 19673, 10, -4 },
              { -35, 10, -3 },
              { 3048, 10, -4 },
              { 24478, 10, -4 },
              { 35262, 10, -4 },
              { 22911, 10, -4 },
              { -35176, 10, -4 }
            },
            y {
              { -7058, 10, -4 },
              { 8011, 10, -4 },
              { 11221, 10, -4 },
              { -806, 10, -4 },
              { -1229, 10, -3 },
              { -12891, 10, -4 },
              { 12355, 10, -4 },
              { 71, 10, -3 },
              { 749, 10, -4 },
              { -2954, 10, -4 },
              { -21831, 10, -4 },
              { -10968, 10, -4 },
              { -20399, 10, -4 },
              { -16111, 10, -4 },
              { 20238, 10, -4 },
              { 15682, 10, -4 },
              { 3363, 10, -4 },
              { 64, 10, -4 },
              { 20124, 10, -4 },
              { -6193, 10, -4 }
            },
            z {
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              { 9368, 10, -4 },
              { -4857, 10, -4 },
              { -39, 10, -2 },
              { 3807, 10, -4 },
              { 889, 10, -4 },
              { -1518, 10, -4 },
              { 3076, 10, -4 },
              { 342, 10, -4 },
              { -14672, 10, -4 },
              { 1142, 10, -4 },
              { 14594, 10, -4 },
              { 7318, 10, -4 },
              { -9484, 10, -4 },
              { -7724, 10, -4 },
              { 8895, 10, -4 },
              { 13717, 10, -4 },
              { 185, 10, -4 },
              { -3, 10, -1 },
              { -4567, 10, -4 }
            },
            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000119200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 30016, 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 { 30502, 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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                  "18185500 45 18412823560203758075",
                  "21040471 1 18264211485871999484",
                  "23235685 24 18335137630995126068",
                  "23552423 10 18336267851259357878",
                  "29004967 10 17894636915703899392",
                  "5084963 1 18410847780737199040"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 344, 10, -2 },
                  { 138, 10, -2 },
                  { 78, 10, -2 },
                  { 72, 10, -2 },
                  { 3, 10, -2 },
                  { 5, 10, -2 },
                  { 12, 10, -2 },
                  { 8, 10, -2 },
                  { -46, 10, -2 },
                  { -1, 10, -2 },
                  { 23, 10, -2 },
                  { -3, 10, -2 },
                  { -36, 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 { 331145, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1, 10, 2 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
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              4,
              7,
              5,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "19 0.36",
          "2 -0.57",
          "20 0.5",
          "3 -0.9",
          "4 0.06",
          "7 0.27",
          "8 0.27",
          "9 0.66"
        }
      },
      {
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          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 22, 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 {
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          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 9 anion",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}