PC-Compounds ::= {
  {
    id {
      id cid 71296121
    },
    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,
        34,
        35
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        9,
        12,
        11,
        29,
        13,
        33,
        17,
        35,
        9,
        14,
        16,
        15,
        16,
        14,
        19,
        30,
        18,
        19,
        10,
        20,
        11,
        21,
        22,
        12,
        23,
        13,
        24,
        25,
        26,
        15,
        17,
        27,
        18,
        28,
        31,
        32,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 5,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 10,
        bottom 12,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 11,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 15,
        bottom 18,
        below 28,
        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,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { -23791, 10, -4 },
              { -26732, 10, -4 },
              { -48807, 10, -4 },
              { 38413, 10, -4 },
              { -986, 10, -4 },
              { 946, 10, -3 },
              { 17285, 10, -4 },
              { 41516, 10, -4 },
              { -12484, 10, -4 },
              { -17492, 10, -4 },
              { -30152, 10, -4 },
              { -35412, 10, -4 },
              { -44735, 10, -4 },
              { 1237, 10, -3 },
              { 1867, 10, -3 },
              { -2242, 10, -4 },
              { 33297, 10, -4 },
              { 41092, 10, -4 },
              { 30731, 10, -4 },
              { -8758, 10, -4 },
              { -20051, 10, -4 },
              { -10065, 10, -4 },
              { -37319, 10, -4 },
              { -40274, 10, -4 },
              { -5361, 10, -3 },
              { -39671, 10, -4 },
              { -11819, 10, -4 },
              { 35261, 10, -4 },
              { -22906, 10, -4 },
              { 10876, 10, -4 },
              { 51517, 10, -4 },
              { 3735, 10, -3 },
              { -54774, 10, -4 },
              { 32001, 10, -4 },
              { 33796, 10, -4 }
            },
            y {
              { -4552, 10, -4 },
              { 7416, 10, -4 },
              { 5035, 10, -4 },
              { 119, 10, -2 },
              { 26, 10, -4 },
              { 19685, 10, -4 },
              { -15244, 10, -4 },
              { -11903, 10, -4 },
              { -9824, 10, -4 },
              { -13673, 10, -4 },
              { -5538, 10, -4 },
              { -5241, 10, -4 },
              { 6246, 10, -4 },
              { -2726, 10, -4 },
              { 9484, 10, -4 },
              { 13662, 10, -4 },
              { 11914, 10, -4 },
              { 1716, 10, -4 },
              { -1838, 10, -3 },
              { -18499, 10, -4 },
              { -24339, 10, -4 },
              { -11931, 10, -4 },
              { -9959, 10, -4 },
              { -14783, 10, -4 },
              { 6095, 10, -4 },
              { 15896, 10, -4 },
              { 18674, 10, -4 },
              { 21865, 10, -4 },
              { 6368, 10, -4 },
              { -23076, 10, -4 },
              { 5077, 10, -4 },
              { 1376, 10, -4 },
              { 12482, 10, -4 },
              { -28842, 10, -4 },
              { 18902, 10, -4 }
            },
            z {
              { 9099, 10, -4 },
              { -18364, 10, -4 },
              { 1755, 10, -3 },
              { -12461, 10, -4 },
              { 1626, 10, -4 },
              { 1263, 10, -4 },
              { 1302, 10, -4 },
              { 3713, 10, -4 },
              { 1897, 10, -4 },
              { -12048, 10, -4 },
              { -13622, 10, -4 },
              { 648, 10, -4 },
              { 4016, 10, -4 },
              { 1464, 10, -4 },
              { 1196, 10, -4 },
              { 1529, 10, -4 },
              { 847, 10, -4 },
              { 9217, 10, -4 },
              { 1127, 10, -4 },
              { 7439, 10, -4 },
              { -12035, 10, -4 },
              { -19896, 10, -4 },
              { -20604, 10, -4 },
              { 3058, 10, -4 },
              { -2382, 10, -4 },
              { 2992, 10, -4 },
              { 1714, 10, -4 },
              { 5026, 10, -4 },
              { -27242, 10, -4 },
              { 274, 10, -4 },
              { 9794, 10, -4 },
              { 19528, 10, -4 },
              { 19422, 10, -4 },
              { -2134, 10, -4 },
              { -17387, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043FE47900000001"
              },
              {
                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 { 393515, 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 { 66017, 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 {
                  "10062212 137 17989199369827162863",
                  "11089746 13 17274813645167382929",
                  "11471102 20 18408598180120875182",
                  "11578080 2 17487019389402433065",
                  "12236239 1 17846497036606883042",
                  "12500047 106 14979952584088397349",
                  "12553582 1 18413669119327321364",
                  "12670546 56 17774995804348467057",
                  "13296908 3 17968087621002145126",
                  "13675066 3 18335137596382219353",
                  "13760787 5 18408038533097544428",
                  "14004511 7 17989204854542266449",
                  "14178342 30 18055053609318465418",
                  "15219456 202 18113328708910873918",
                  "15653759 3 17095238120785314947",
                  "16945 1 18340200903473692520",
                  "17844478 74 17676485047389141877",
                  "18186145 218 17676481744337803514",
                  "18785283 64 17678751252012013212",
                  "200 152 18130494293049471518",
                  "20281475 54 18411414046495167158",
                  "20645477 70 18408602548329884230",
                  "21267235 1 18411426077004732778",
                  "23184049 59 18343022172790203283",
                  "23402539 116 17060333028739333024",
                  "23557571 272 16081089290076591460",
                  "23559900 14 18115573847963915434",
                  "25 1 18334856160002172338",
                  "2838139 119 18128248996808880897",
                  "34934 24 18201718491928806128",
                  "5104073 3 18341046410361265002",
                  "5281201 14 17603583011082905534",
                  "633830 44 18129105683279305620",
                  "74978 22 18059005228296300471",
                  "77492 1 17846776338367032583",
                  "84936 182 17628067116162185920"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 34761, 10, -2 },
                  { 896, 10, -2 },
                  { 17, 10, -1 },
                  { 122, 10, -2 },
                  { 195, 10, -2 },
                  { 9, 10, -2 },
                  { -24, 10, -2 },
                  { -48, 10, -2 },
                  { 161, 10, -2 },
                  { -105, 10, -2 },
                  { -9, 10, -2 },
                  { 107, 10, -2 },
                  { -1, 10, -1 },
                  { -86, 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 { 741476, 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 { 1909, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              19,
              26,
              21,
              3,
              2,
              14,
              24,
              20,
              6,
              12,
              17,
              13,
              15,
              4,
              16,
              25,
              7,
              5,
              10,
              18,
              11,
              8,
              9,
              22,
              23
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.56",
          "11 0.28",
          "12 0.28",
          "13 0.28",
          "14 -0.07",
          "15 0.05",
          "16 0.04",
          "17 0.46",
          "18 0.25",
          "19 0.44",
          "2 -0.68",
          "27 0.15",
          "29 0.4",
          "3 -0.68",
          "30 0.4",
          "33 0.4",
          "34 0.06",
          "35 0.4",
          "4 -0.68",
          "5 0.05",
          "6 -0.57",
          "7 -0.53",
          "8 -0.7",
          "9 0.54"
        }
      },
      {
        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 { 36, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 7 donor",
          "3 5 6 16 cation",
          "3 7 8 19 cation",
          "5 1 9 10 11 12 rings",
          "5 5 6 14 15 16 rings",
          "7 7 8 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}