PC-Compounds ::= {
  {
    id {
      id cid 25271773
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        13,
        13,
        14,
        14
      },
      aid2 {
        7,
        11,
        10,
        12,
        12,
        14,
        22,
        7,
        9,
        10,
        8,
        15,
        10,
        16,
        17,
        11,
        12,
        18,
        13,
        14,
        19,
        20,
        21
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 8,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 11,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 1,
        lbottom 9,
        right 13,
        rtop 14,
        rbottom 19,
        parity same,
        type planar
      }
    },
    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,
          21,
          22
        },
        conformers {
          {
            x {
              { 6513, 10, -4 },
              { -28531, 10, -4 },
              { -5267, 10, -4 },
              { -577, 10, -3 },
              { 38497, 10, -4 },
              { -13734, 10, -4 },
              { -7579, 10, -4 },
              { -17314, 10, -4 },
              { -3413, 10, -4 },
              { -21668, 10, -4 },
              { 8887, 10, -4 },
              { -4967, 10, -4 },
              { 21223, 10, -4 },
              { 33122, 10, -4 },
              { -9171, 10, -4 },
              { -25191, 10, -4 },
              { -12674, 10, -4 },
              { -3168, 10, -4 },
              { 22934, 10, -4 },
              { 3082, 10, -3 },
              { 40758, 10, -4 },
              { 46407, 10, -4 }
            },
            y {
              { 16034, 10, -4 },
              { -1549, 10, -4 },
              { -16145, 10, -4 },
              { -28871, 10, -4 },
              { 621, 10, -4 },
              { 4278, 10, -4 },
              { 17567, 10, -4 },
              { 20702, 10, -4 },
              { -5713, 10, -4 },
              { 6018, 10, -4 },
              { 2283, 10, -4 },
              { -18095, 10, -4 },
              { -2679, 10, -4 },
              { 5548, 10, -4 },
              { 23482, 10, -4 },
              { 27903, 10, -4 },
              { 2312, 10, -3 },
              { -8023, 10, -4 },
              { -13295, 10, -4 },
              { 1616, 10, -3 },
              { 4609, 10, -4 },
              { 5918, 10, -4 }
            },
            z {
              { -3404, 10, -4 },
              { 10322, 10, -4 },
              { 11831, 10, -4 },
              { -7175, 10, -4 },
              { 12024, 10, -4 },
              { -717, 10, -3 },
              { -6358, 10, -4 },
              { 5118, 10, -4 },
              { -9042, 10, -4 },
              { 383, 10, -3 },
              { -5338, 10, -4 },
              { -636, 10, -4 },
              { -3834, 10, -4 },
              { -168, 10, -4 },
              { -15443, 10, -4 },
              { 277, 10, -3 },
              { 1471, 10, -3 },
              { -19754, 10, -4 },
              { -5428, 10, -4 },
              { 1136, 10, -4 },
              { -7955, 10, -4 },
              { 14008, 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 "01819DDD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 359804, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40657, 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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                  "12251169 10 18410288147142400904",
                  "12423570 1 17632589231635694613",
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                  "13380535 76 18045216051341410141",
                  "15076042 46 18335997435823466820",
                  "16945 1 18341620338240356341",
                  "193761 8 17763469817212266765",
                  "20645464 45 18130786733504995868",
                  "20653085 51 15123517990580658560",
                  "20871998 184 18339933717536794646",
                  "21501502 16 18123470750490046052",
                  "23402539 116 18129647720815351911",
                  "23419403 2 16912249858165750787",
                  "257057 1 17692235761536234942",
                  "27216 239 17415532545542570544",
                  "2748010 2 18193286186620183717",
                  "305870 269 18124874560487128306",
                  "369184 2 17275100613618254948",
                  "4072396 5 18187640259384845329",
                  "53812654 25 18195536010933639263",
                  "5706482 22 18266162968402603544",
                  "7364860 26 17621881980929288415",
                  "81228 2 18267580385099387270"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25379, 10, -2 },
                  { 41, 10, -1 },
                  { 232, 10, -2 },
                  { 103, 10, -2 },
                  { 39, 10, -1 },
                  { 113, 10, -2 },
                  { -15, 10, -2 },
                  { -131, 10, -2 },
                  { -166, 10, -2 },
                  { -102, 10, -2 },
                  { 2, 10, -1 },
                  { 3, 10, -2 },
                  { 12, 10, -2 },
                  { 3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 53872, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1402, 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 "2010.07.16"
            },
            value ivec {
              1,
              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 {
          "16",
          "1 -0.33",
          "10 0.58",
          "11 -0.06",
          "12 0.91",
          "13 -0.29",
          "14 0.42",
          "19 0.15",
          "2 -0.57",
          "22 0.4",
          "3 -0.9",
          "4 -0.9",
          "5 -0.68",
          "6 -0.59",
          "7 0.48",
          "8 0.05",
          "9 0.33"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 26, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "3 3 4 12 anion",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}