PC-Compounds ::= {
  {
    id {
      id cid 338261
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        16,
        16,
        17,
        18
      },
      aid2 {
        14,
        15,
        19,
        8,
        8,
        14,
        19,
        25,
        15,
        19,
        26,
        16,
        11,
        12,
        13,
        11,
        14,
        15,
        20,
        17,
        21,
        18,
        22,
        17,
        18,
        23,
        24
      },
      order {
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -5064, 10, -4 },
              { -32906, 10, -4 },
              { -50973, 10, -4 },
              { 52533, 10, -4 },
              { 52389, 10, -4 },
              { -28038, 10, -4 },
              { -41763, 10, -4 },
              { 46699, 10, -4 },
              { 696, 10, -3 },
              { -17865, 10, -4 },
              { -6981, 10, -4 },
              { 13491, 10, -4 },
              { 13335, 10, -4 },
              { -16076, 10, -4 },
              { -31278, 10, -4 },
              { 33242, 10, -4 },
              { 26711, 10, -4 },
              { 26554, 10, -4 },
              { -40967, 10, -4 },
              { -7888, 10, -4 },
              { 8508, 10, -4 },
              { 8231, 10, -4 },
              { 31605, 10, -4 },
              { 31323, 10, -4 },
              { -27282, 10, -4 },
              { -51129, 10, -4 }
            },
            y {
              { -14416, 10, -4 },
              { 24325, 10, -4 },
              { -18032, 10, -4 },
              { -6125, 10, -4 },
              { -677, 10, -3 },
              { -16032, 10, -4 },
              { 3066, 10, -4 },
              { -4505, 10, -4 },
              { 8882, 10, -4 },
              { 5758, 10, -4 },
              { 13578, 10, -4 },
              { 7063, 10, -4 },
              { 6351, 10, -4 },
              { -8994, 10, -4 },
              { 12159, 10, -4 },
              { 29, 10, -4 },
              { 2608, 10, -4 },
              { 1899, 10, -4 },
              { -10842, 10, -4 },
              { 24419, 10, -4 },
              { 9041, 10, -4 },
              { 7773, 10, -4 },
              { 126, 10, -3 },
              { -12, 10, -4 },
              { -26167, 10, -4 },
              { 7015, 10, -4 }
            },
            z {
              { 178, 10, -4 },
              { -243, 10, -4 },
              { 214, 10, -4 },
              { 11025, 10, -4 },
              { -10916, 10, -4 },
              { 173, 10, -4 },
              { -33, 10, -4 },
              { 35, 10, -4 },
              { -99, 10, -4 },
              { -57, 10, -4 },
              { -149, 10, -4 },
              { 11998, 10, -4 },
              { -12151, 10, -4 },
              { 103, 10, -4 },
              { -126, 10, -4 },
              { -1, 10, -3 },
              { 12043, 10, -4 },
              { -12106, 10, -4 },
              { 122, 10, -4 },
              { -256, 10, -4 },
              { 21453, 10, -4 },
              { -21641, 10, -4 },
              { 21655, 10, -4 },
              { -21685, 10, -4 },
              { 286, 10, -4 },
              { -72, 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 "0005295500000001"
              },
              {
                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 { 595346, 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 { 50869, 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 {
                  "10465860 250 18202280290846952976",
                  "11046707 91 18334573546964668737",
                  "11471102 20 15213020453680291076",
                  "11796584 16 18197499528606438190",
                  "12236239 1 17676488336848871676",
                  "12507560 40 18130216151273734224",
                  "13288520 33 18411420604815165700",
                  "13675066 3 17917988373988473868",
                  "13760787 5 16226051063825675192",
                  "13862211 1 18339360898666769087",
                  "14252887 29 16486981674345414820",
                  "14386348 63 17775007877416951662",
                  "15042514 8 18267306615827268639",
                  "15375358 24 17704067361665854228",
                  "16752209 62 18334002917973641283",
                  "17804303 29 18413107286044155233",
                  "17834072 33 18113340829672684076",
                  "1813 80 17168424857815776054",
                  "18186145 218 15574719122757692148",
                  "19422 9 17967537890894776956",
                  "200 152 16660080005618918989",
                  "20279233 1 17704075087868869300",
                  "20645477 70 14346063196984113320",
                  "21065201 7 18411975832586285048",
                  "21267235 1 18335710463584113891",
                  "22646028 28 18186518821437216162",
                  "23175994 123 17275106123892620936",
                  "23402539 116 18409725140800549533",
                  "23402655 69 14201388396043866247",
                  "23532345 12 18187368731030282780",
                  "23557571 272 18272940405257564469",
                  "23559900 14 18341608252355781760",
                  "23598291 2 17822019717481869068",
                  "26918003 58 16558753425192926115",
                  "296302 2 13183024016369031589",
                  "312423 11 18115885133886666741",
                  "34797466 226 18059027193492814844",
                  "4214541 1 18410573963682298660",
                  "465052 167 18118133682879743843",
                  "474 4 16952263255328148180",
                  "5104073 3 18412546539087425025",
                  "559249 180 18187921729475868291",
                  "573450 72 18261388919000858624",
                  "59755656 215 18411417281217763311",
                  "602551 16 18412261744459449530",
                  "69090 78 17489302027471154159",
                  "77492 1 17675925391259158285"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 34672, 10, -2 },
                  { 1029, 10, -2 },
                  { 165, 10, -2 },
                  { 102, 10, -2 },
                  { 34, 10, -1 },
                  { 17, 10, -2 },
                  { 0, 10, 0 },
                  { -379, 10, -2 },
                  { 6, 10, -2 },
                  { -227, 10, -2 },
                  { 0, 10, 0 },
                  { 123, 10, -2 },
                  { 7, 10, -2 },
                  { 7, 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 { 754828, 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 { 186, 10, 0 }
              }
            }
          }
        },
        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 {
              1
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.57",
          "10 0.03",
          "11 -0.18",
          "12 -0.15",
          "13 -0.15",
          "14 0.62",
          "15 0.62",
          "16 0.13",
          "17 -0.15",
          "18 -0.15",
          "19 0.69",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.37",
          "26 0.37",
          "3 -0.57",
          "4 -0.52",
          "5 -0.52",
          "6 -0.49",
          "7 -0.49",
          "8 0.91",
          "9 0.03"
        }
      },
      {
        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 { 24, 10, -1 }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "6 6 7 10 14 15 19 rings",
          "6 9 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 5
    }
  }
}