PC-Compounds ::= {
  {
    id {
      id cid 54688357
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21
      },
      aid2 {
        10,
        11,
        18,
        31,
        20,
        32,
        22,
        7,
        10,
        11,
        15,
        23,
        9,
        10,
        12,
        11,
        13,
        16,
        24,
        17,
        25,
        15,
        18,
        19,
        26,
        17,
        27,
        28,
        20,
        21,
        29,
        22,
        22,
        30
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 18,
        lbottom 19,
        right 15,
        rtop 26,
        rbottom 7,
        parity opposite,
        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,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { -18101, 10, -4 },
              { -17328, 10, -4 },
              { 2724, 10, -3 },
              { 54193, 10, -4 },
              { 62119, 10, -4 },
              { -13975, 10, -4 },
              { -774, 10, -4 },
              { -3475, 10, -3 },
              { -34518, 10, -4 },
              { -21284, 10, -4 },
              { -20898, 10, -4 },
              { -46253, 10, -4 },
              { -4578, 10, -3 },
              { 22145, 10, -4 },
              { 8907, 10, -4 },
              { -57778, 10, -4 },
              { -57544, 10, -4 },
              { 31807, 10, -4 },
              { 27176, 10, -4 },
              { 44996, 10, -4 },
              { 40262, 10, -4 },
              { 50137, 10, -4 },
              { 1467, 10, -4 },
              { -46448, 10, -4 },
              { -45615, 10, -4 },
              { 4556, 10, -4 },
              { -67078, 10, -4 },
              { -66668, 10, -4 },
              { 20474, 10, -4 },
              { 43986, 10, -4 },
              { 18594, 10, -4 },
              { 63036, 10, -4 }
            },
            y {
              { 19952, 10, -4 },
              { -23065, 10, -4 },
              { 1042, 10, -3 },
              { 6594, 10, -4 },
              { -4951, 10, -4 },
              { -1839, 10, -4 },
              { -2833, 10, -4 },
              { 6172, 10, -4 },
              { -6736, 10, -4 },
              { 942, 10, -3 },
              { -12024, 10, -4 },
              { 13781, 10, -4 },
              { -12629, 10, -4 },
              { 472, 10, -4 },
              { 921, 10, -4 },
              { 7986, 10, -4 },
              { -5078, 10, -4 },
              { 4581, 10, -4 },
              { -4618, 10, -4 },
              { 2859, 10, -4 },
              { -6365, 10, -4 },
              { -3023, 10, -4 },
              { -6503, 10, -4 },
              { 23817, 10, -4 },
              { -22661, 10, -4 },
              { 439, 10, -3 },
              { 13614, 10, -4 },
              { -9316, 10, -4 },
              { -7175, 10, -4 },
              { -10218, 10, -4 },
              { 14519, 10, -4 },
              { 4523, 10, -4 }
            },
            z {
              { -12847, 10, -4 },
              { 4669, 10, -4 },
              { 21045, 10, -4 },
              { 17073, 10, -4 },
              { -7013, 10, -4 },
              { -4948, 10, -4 },
              { -7975, 10, -4 },
              { -2843, 10, -4 },
              { 2415, 10, -4 },
              { -7683, 10, -4 },
              { 105, 10, -3 },
              { -2982, 10, -4 },
              { 7773, 10, -4 },
              { -892, 10, -4 },
              { 808, 10, -4 },
              { 2405, 10, -4 },
              { 7723, 10, -4 },
              { 9362, 10, -4 },
              { -13614, 10, -4 },
              { 749, 10, -3 },
              { -15789, 10, -4 },
              { -5227, 10, -4 },
              { -17122, 10, -4 },
              { -7063, 10, -4 },
              { 11863, 10, -4 },
              { 10126, 10, -4 },
              { 2508, 10, -4 },
              { 11842, 10, -4 },
              { -21737, 10, -4 },
              { -25211, 10, -4 },
              { 19447, 10, -4 },
              { 13584, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03427A6500000001"
              },
              {
                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 { 650224, 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 { 45771, 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 {
                  "10 15 18341042008668535224",
                  "10912923 1 16950005837216613021",
                  "11089746 13 14333406753275921090",
                  "12107183 9 15506562402496188173",
                  "12236239 1 16732984214930447269",
                  "12403259 415 18271803505918624613",
                  "12596602 18 16877666776776247025",
                  "12616971 3 16225766324083131831",
                  "12788726 201 17386005027371298405",
                  "13167372 99 16056610815373103675",
                  "13402501 40 18272934916484506526",
                  "13533116 47 18200032828950691206",
                  "14341114 176 18272653463183391408",
                  "14341114 328 16950283996705314267",
                  "14386348 63 18273217495304794030",
                  "15042514 8 18117567430212717923",
                  "15183329 4 14549022078245943433",
                  "17844677 252 18411989065238534233",
                  "1813 80 15719397187598731846",
                  "19489759 90 18408606955308721155",
                  "200 152 15482672355665648763",
                  "20645477 56 18202279212772926599",
                  "20645477 70 16988567862335240614",
                  "21033648 29 17988066825421498625",
                  "21065198 48 16370720387975620572",
                  "21267235 1 17967827071696911827",
                  "21792961 116 18059584534402992278",
                  "22122407 14 16271659965776724595",
                  "2297311 6 18334584524690068132",
                  "23175994 123 17846502538913787041",
                  "23366157 5 17171253016381370285",
                  "23402539 116 18408040728205835975",
                  "23557571 272 18337959991217785676",
                  "23559900 14 18265064551981497814",
                  "2838139 119 16343430480206411305",
                  "351380 3 16877941650509322355",
                  "474 4 15698002933347380262",
                  "5104073 3 17969233381307646553",
                  "5385378 56 18265343802914079155",
                  "542803 24 18341895203420608356",
                  "57724786 102 17560521810470279944",
                  "59755656 215 18340493274698511646",
                  "602551 16 18261672674826970490",
                  "8272917 22 16056887909805003724"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 41344, 10, -2 },
                  { 1483, 10, -2 },
                  { 141, 10, -2 },
                  { 137, 10, -2 },
                  { 336, 10, -2 },
                  { 12, 10, -2 },
                  { -33, 10, -2 },
                  { -1, 10, -1 },
                  { -221, 10, -2 },
                  { -189, 10, -2 },
                  { 7, 10, -2 },
                  { 208, 10, -2 },
                  { -21, 10, -2 },
                  { 128, 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 { 919181, 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 { 2199, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              11,
              12,
              8,
              4,
              9,
              5,
              6,
              2,
              7,
              3
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.57",
          "10 0.54",
          "11 0.54",
          "12 -0.15",
          "13 -0.15",
          "15 -0.05",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.57",
          "20 0.09",
          "21 -0.14",
          "22 0.54",
          "23 0.4",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.45",
          "32 0.45",
          "4 -0.53",
          "5 -0.57",
          "6 -0.1",
          "7 -0.52",
          "8 0.09",
          "9 0.09"
        }
      },
      {
        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 { 22, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 donor",
          "5 6 8 9 10 11 rings",
          "6 14 18 19 20 21 22 rings",
          "6 8 9 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 26
    }
  }
}