PC-Compounds ::= {
  {
    id {
      id cid 5961
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        9,
        20,
        9,
        10,
        7,
        16,
        17,
        10,
        18,
        19,
        7,
        8,
        11,
        12,
        9,
        13,
        10,
        14,
        15
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 6,
        bottom 9,
        below 13,
        parity clockwise,
        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,
          19,
          20
        },
        conformers {
          {
            x {
              { -21389, 10, -4 },
              { -26773, 10, -4 },
              { 29039, 10, -4 },
              { -14789, 10, -4 },
              { 32441, 10, -4 },
              { 1338, 10, -4 },
              { -13424, 10, -4 },
              { 10032, 10, -4 },
              { -21158, 10, -4 },
              { 24683, 10, -4 },
              { 1904, 10, -4 },
              { 5783, 10, -4 },
              { -18319, 10, -4 },
              { 95, 10, -2 },
              { 6339, 10, -4 },
              { -1136, 10, -3 },
              { -24648, 10, -4 },
              { 2856, 10, -3 },
              { 42414, 10, -4 },
              { -2645, 10, -3 }
            },
            y {
              { 1637, 10, -3 },
              { 2475, 10, -4 },
              { 2551, 10, -4 },
              { -18922, 10, -4 },
              { 1932, 10, -4 },
              { -2355, 10, -4 },
              { -6086, 10, -4 },
              { -1458, 10, -4 },
              { 4356, 10, -4 },
              { 1136, 10, -4 },
              { 7236, 10, -4 },
              { -9764, 10, -4 },
              { -7041, 10, -4 },
              { -10821, 10, -4 },
              { 6568, 10, -4 },
              { -18186, 10, -4 },
              { -2142, 10, -3 },
              { 78, 10, -3 },
              { 3697, 10, -4 },
              { 23081, 10, -4 }
            },
            z {
              { 5099, 10, -4 },
              { -11973, 10, -4 },
              { 10351, 10, -4 },
              { -291, 10, -4 },
              { -12385, 10, -4 },
              { 8758, 10, -4 },
              { 659, 10, -3 },
              { -3839, 10, -4 },
              { -1257, 10, -4 },
              { -1051, 10, -4 },
              { 14071, 10, -4 },
              { 15545, 10, -4 },
              { 16355, 10, -4 },
              { -9509, 10, -4 },
              { -10331, 10, -4 },
              { -9858, 10, -4 },
              { -988, 10, -4 },
              { -21693, 10, -4 },
              { -11781, 10, -4 },
              { 41, 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 "0000174900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 99844, 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 { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "12716758 59 18342740702008311338",
                  "12897270 3 16702301217734052424",
                  "12932741 1 17917999407764667114",
                  "12932764 1 18334583489935194138",
                  "14390081 3 18342735200139270448",
                  "15775835 57 17458065962502918541",
                  "19837323 101 18270688567211238441",
                  "19973954 147 18341617082840028544",
                  "20653085 51 18189068537351904184",
                  "3248919 1 18408040706409031318"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 17823, 10, -2 },
                  { 489, 10, -2 },
                  { 119, 10, -2 },
                  { 108, 10, -2 },
                  { 271, 10, -2 },
                  { 25, 10, -2 },
                  { 5, 10, -2 },
                  { -117, 10, -2 },
                  { 84, 10, -2 },
                  { -99, 10, -2 },
                  { -3, 10, -2 },
                  { 21, 10, -2 },
                  { -1, 10, -1 },
                  { -24, 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 { 337458, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1094, 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 {
              2,
              37,
              42,
              38,
              46,
              41,
              13,
              35,
              3,
              25,
              34,
              30,
              45,
              22,
              4,
              39,
              11,
              14,
              31,
              10,
              8,
              20,
              33,
              43,
              44,
              26,
              1,
              7,
              32,
              40,
              28,
              24,
              36,
              23,
              17,
              19,
              9,
              29,
              5,
              15,
              27,
              18,
              6,
              21,
              16,
              12
            }
          }
        }
      }
    },
    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",
          "10 0.57",
          "16 0.36",
          "17 0.36",
          "18 0.37",
          "19 0.37",
          "2 -0.57",
          "20 0.5",
          "3 -0.57",
          "4 -0.99",
          "5 -0.8",
          "7 0.33",
          "8 0.06",
          "9 0.66"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "3 1 2 9 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}