PC-Compounds ::= {
  {
    id {
      id cid 69756291
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      element {
        p,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        2,
        3,
        4,
        5,
        16,
        32,
        33,
        7,
        8,
        9,
        10,
        11,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        12,
        13,
        14,
        28,
        15,
        29,
        16,
        30,
        16,
        31
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    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,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33
        },
        conformers {
          {
            x {
              { 37686, 10, -4 },
              { 26482, 10, -4 },
              { 51376, 10, -4 },
              { 39047, 10, -4 },
              { 35161, 10, -4 },
              { -37745, 10, -4 },
              { -28329, 10, -4 },
              { -52382, 10, -4 },
              { -33267, 10, -4 },
              { -36847, 10, -4 },
              { -13702, 10, -4 },
              { -8927, 10, -4 },
              { -497, 10, -3 },
              { 4577, 10, -4 },
              { 8534, 10, -4 },
              { 13307, 10, -4 },
              { -29197, 10, -4 },
              { -32, 10, -1 },
              { -56021, 10, -4 },
              { -53424, 10, -4 },
              { -58953, 10, -4 },
              { -3293, 10, -3 },
              { -23435, 10, -4 },
              { -40286, 10, -4 },
              { -39157, 10, -4 },
              { -44007, 10, -4 },
              { -26929, 10, -4 },
              { -15612, 10, -4 },
              { -8536, 10, -4 },
              { 824, 10, -3 },
              { 14944, 10, -4 },
              { 59673, 10, -4 },
              { 44922, 10, -4 }
            },
            y {
              { 3784, 10, -4 },
              { -784, 10, -3 },
              { -406, 10, -3 },
              { 6336, 10, -4 },
              { 16, 10, -1 },
              { 2839, 10, -4 },
              { -1786, 10, -4 },
              { 3675, 10, -4 },
              { 16936, 10, -4 },
              { -6501, 10, -4 },
              { -3406, 10, -4 },
              { -15679, 10, -4 },
              { 7375, 10, -4 },
              { -1717, 10, -3 },
              { 5886, 10, -4 },
              { -6388, 10, -4 },
              { 5156, 10, -4 },
              { -11376, 10, -4 },
              { -6157, 10, -4 },
              { 1052, 10, -3 },
              { 7247, 10, -4 },
              { 2385, 10, -3 },
              { 16887, 10, -4 },
              { 21121, 10, -4 },
              { -16835, 10, -4 },
              { -3518, 10, -4 },
              { -6349, 10, -4 },
              { -2417, 10, -3 },
              { 16974, 10, -4 },
              { -26754, 10, -4 },
              { 14526, 10, -4 },
              { 1083, 10, -4 },
              { 13525, 10, -4 }
            },
            z {
              { -2086, 10, -4 },
              { -3281, 10, -4 },
              { -5678, 10, -4 },
              { 13829, 10, -4 },
              { -10437, 10, -4 },
              { -1938, 10, -4 },
              { 9541, 10, -4 },
              { 2714, 10, -4 },
              { -6325, 10, -4 },
              { -14127, 10, -4 },
              { 6122, 10, -4 },
              { 1521, 10, -4 },
              { 7564, 10, -4 },
              { -1636, 10, -4 },
              { 4408, 10, -4 },
              { -191, 10, -4 },
              { 1802, 10, -3 },
              { 13466, 10, -4 },
              { 5895, 10, -4 },
              { 11206, 10, -4 },
              { -5294, 10, -4 },
              { 217, 10, -3 },
              { -11135, 10, -4 },
              { -1364, 10, -3 },
              { -11317, 10, -4 },
              { -21875, 10, -4 },
              { -1876, 10, -3 },
              { 373, 10, -4 },
              { 11203, 10, -4 },
              { -5213, 10, -4 },
              { 5738, 10, -4 },
              { -6636, 10, -4 },
              { 16994, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0428658300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 94331, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 30482, 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 {
                  "11401426 45 18131066034753527019",
                  "11543360 7 15195283157385418520",
                  "12119455 92 17894342280821027078",
                  "12251169 10 11458431236641678105",
                  "12403259 415 18341608213600784544",
                  "12670546 177 18131069367843288965",
                  "12670546 56 16153416251378072697",
                  "13583140 156 16732986456914081377",
                  "14123238 8 16805325496090581059",
                  "14911166 2 18202004330259908722",
                  "14943859 89 17167860876637297097",
                  "14993402 34 17203326706470300855",
                  "15209294 21 13912314673209875695",
                  "15239154 128 15936406749584523020",
                  "15775835 57 18272087184904381903",
                  "17349148 13 18412820270517343858",
                  "17834072 8 18411429397404628630",
                  "1813 80 10015587250084607531",
                  "18186145 218 17846771914687783585",
                  "187816 3 17917997169664712923",
                  "200 152 16056882420662738498",
                  "20281407 28 11671779373272961431",
                  "20432913 95 10952052255648837909",
                  "20645477 56 17530970172479227667",
                  "20645477 70 18270404871541906414",
                  "20871999 31 17632003222403761791",
                  "22094290 60 13758361050741036891",
                  "23402539 116 18060136522740108660",
                  "23402655 69 18272084942968486901",
                  "23557571 272 18334867069482978573",
                  "23559900 14 17989205975940219986",
                  "25 1 18411135810224536507",
                  "2748010 2 17841148067161727050",
                  "351380 180 17967531268028910805",
                  "4990 188 16988848276048749172",
                  "633830 44 18187085035507890103",
                  "69090 78 17703788132835778614",
                  "83771 10 11167942454726546335"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 30964, 10, -2 },
                  { 988, 10, -2 },
                  { 148, 10, -2 },
                  { 107, 10, -2 },
                  { 246, 10, -2 },
                  { 6, 10, -2 },
                  { 4, 10, -2 },
                  { -248, 10, -2 },
                  { 157, 10, -2 },
                  { 0, 10, 0 },
                  { 24, 10, -2 },
                  { -13, 10, -2 },
                  { -11, 10, -2 },
                  { -1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 614928, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1862, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              2,
              5,
              4,
              3,
              9,
              7,
              10,
              6,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "18",
          "1 1.51",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "2 -0.35",
          "28 0.15",
          "29 0.15",
          "3 -0.77",
          "30 0.15",
          "31 0.15",
          "32 0.5",
          "33 0.5",
          "4 -0.77",
          "5 -0.7",
          "7 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 1 3 4 5 anion",
          "4 6 8 9 10 hydrophobe",
          "6 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}