PC-Compounds ::= {
  {
    id {
      id cid 14044
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        7,
        7,
        8,
        8
      },
      aid2 {
        6,
        17,
        6,
        4,
        13,
        14,
        5,
        6,
        9,
        7,
        10,
        11,
        8,
        12,
        15,
        16
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 6,
        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 {
              { -4861, 10, -4 },
              { -15566, 10, -4 },
              { -1666, 10, -3 },
              { -594, 10, -3 },
              { 752, 10, -3 },
              { -9467, 10, -4 },
              { 18828, 10, -4 },
              { 26146, 10, -4 },
              { -5665, 10, -4 },
              { 9751, 10, -4 },
              { 6974, 10, -4 },
              { 21148, 10, -4 },
              { -25358, 10, -4 },
              { -14558, 10, -4 },
              { 34203, 10, -4 },
              { 24246, 10, -4 },
              { -7105, 10, -4 }
            },
            y {
              { 16497, 10, -4 },
              { 9544, 10, -4 },
              { -16073, 10, -4 },
              { -7199, 10, -4 },
              { -11639, 10, -4 },
              { 693, 10, -3 },
              { -2811, 10, -4 },
              { 4753, 10, -4 },
              { -7545, 10, -4 },
              { -21914, 10, -4 },
              { -11748, 10, -4 },
              { -27, 10, -2 },
              { -13601, 10, -4 },
              { -25654, 10, -4 },
              { 10893, 10, -4 },
              { 4979, 10, -4 },
              { 25522, 10, -4 }
            },
            z {
              { 8698, 10, -4 },
              { -10052, 10, -4 },
              { -22, 10, -4 },
              { 4489, 10, -4 },
              { -1361, 10, -4 },
              { 251, 10, -4 },
              { 3127, 10, -4 },
              { -513, 10, -3 },
              { 15449, 10, -4 },
              { 1775, 10, -4 },
              { -12331, 10, -4 },
              { 13745, 10, -4 },
              { 4687, 10, -4 },
              { 2753, 10, -4 },
              { -1258, 10, -4 },
              { -15803, 10, -4 },
              { 5578, 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 "000036DC00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 49619, 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 { 30505, 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 {
                  "137420 1 17186939701076190987",
                  "16714656 1 18269564999260855030",
                  "20096714 4 18120660119453917730",
                  "21040471 1 18195244416987469032",
                  "21922407 69 15432044281918343266",
                  "23552423 10 18260269620791384066",
                  "23552449 1 18412542149830904954",
                  "24536 1 18270680840417405530",
                  "29004967 10 15985115127891300186",
                  "5084963 1 18187651310214248418"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14792, 10, -2 },
                  { 282, 10, -2 },
                  { 158, 10, -2 },
                  { 84, 10, -2 },
                  { 171, 10, -2 },
                  { 1, 10, -2 },
                  { 3, 10, -2 },
                  { -16, 10, -2 },
                  { 49, 10, -2 },
                  { -68, 10, -2 },
                  { -11, 10, -2 },
                  { -9, 10, -2 },
                  { -21, 10, -2 },
                  { 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 { 274924, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 924, 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 "2010.05.05"
            },
            value ivec {
              2,
              1,
              11,
              7,
              8,
              3,
              12,
              5,
              10,
              9,
              6,
              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 {
          "14",
          "1 -0.65",
          "12 0.15",
          "13 0.36",
          "14 0.36",
          "15 0.15",
          "16 0.15",
          "17 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 0.33",
          "5 0.14",
          "6 0.66",
          "7 -0.29",
          "8 -0.3"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 8 hydrophobe",
          "3 1 2 6 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}