PC-Compounds ::= {
  {
    id {
      id cid 2926783
    },
    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,
        36
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        16,
        18,
        10,
        12,
        14,
        7,
        10,
        12,
        12,
        14,
        30,
        8,
        21,
        22,
        9,
        23,
        24,
        13,
        25,
        26,
        11,
        14,
        15,
        27,
        28,
        29,
        16,
        31,
        17,
        19,
        32,
        19,
        20,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 10,
        lbottom 14,
        right 15,
        rtop 16,
        rbottom 31,
        parity any,
        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,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { -33251, 10, -4 },
              { -342, 10, -3 },
              { 37043, 10, -4 },
              { -283, 10, -4 },
              { 16943, 10, -4 },
              { 18141, 10, -4 },
              { 23442, 10, -4 },
              { 29617, 10, -4 },
              { 36679, 10, -4 },
              { 3189, 10, -4 },
              { -2992, 10, -4 },
              { 24918, 10, -4 },
              { 43246, 10, -4 },
              { 4722, 10, -4 },
              { -16107, 10, -4 },
              { -25257, 10, -4 },
              { -27944, 10, -4 },
              { -40998, 10, -4 },
              { -37278, 10, -4 },
              { -50408, 10, -4 },
              { 16235, 10, -4 },
              { 31276, 10, -4 },
              { 2181, 10, -3 },
              { 36781, 10, -4 },
              { 44325, 10, -4 },
              { 29463, 10, -4 },
              { 35826, 10, -4 },
              { 48212, 10, -4 },
              { 50765, 10, -4 },
              { 23812, 10, -4 },
              { -2087, 10, -3 },
              { -237, 10, -2 },
              { -41039, 10, -4 },
              { -5455, 10, -3 },
              { -58801, 10, -4 },
              { -45386, 10, -4 }
            },
            y {
              { 435, 10, -4 },
              { -8653, 10, -4 },
              { 14415, 10, -4 },
              { 37998, 10, -4 },
              { 2509, 10, -4 },
              { 25716, 10, -4 },
              { -9947, 10, -4 },
              { -17306, 10, -4 },
              { -30235, 10, -4 },
              { 1706, 10, -4 },
              { 14658, 10, -4 },
              { 14115, 10, -4 },
              { -37038, 10, -4 },
              { 27256, 10, -4 },
              { 14987, 10, -4 },
              { 3483, 10, -4 },
              { -4998, 10, -4 },
              { -13088, 10, -4 },
              { -14867, 10, -4 },
              { -21148, 10, -4 },
              { -16469, 10, -4 },
              { -7626, 10, -4 },
              { -19607, 10, -4 },
              { -1072, 10, -3 },
              { -28037, 10, -4 },
              { -37096, 10, -4 },
              { -39619, 10, -4 },
              { -46262, 10, -4 },
              { -30535, 10, -4 },
              { 3413, 10, -3 },
              { 24329, 10, -4 },
              { -4521, 10, -4 },
              { -22849, 10, -4 },
              { -29419, 10, -4 },
              { -15043, 10, -4 },
              { -25467, 10, -4 }
            },
            z {
              { -10464, 10, -4 },
              { -2747, 10, -4 },
              { -6378, 10, -4 },
              { 5881, 10, -4 },
              { -4994, 10, -4 },
              { -342, 10, -4 },
              { -8952, 10, -4 },
              { 2892, 10, -4 },
              { -1253, 10, -4 },
              { -2175, 10, -4 },
              { 1719, 10, -4 },
              { -4112, 10, -4 },
              { 10658, 10, -4 },
              { 2689, 10, -4 },
              { 4492, 10, -4 },
              { 404, 10, -3 },
              { 14078, 10, -4 },
              { -3367, 10, -4 },
              { 9776, 10, -4 },
              { -11441, 10, -4 },
              { -14021, 10, -4 },
              { -16269, 10, -4 },
              { 10252, 10, -4 },
              { 7961, 10, -4 },
              { -8793, 10, -4 },
              { -5835, 10, -4 },
              { 1828, 10, -3 },
              { 7488, 10, -4 },
              { 15239, 10, -4 },
              { 267, 10, -4 },
              { 7395, 10, -4 },
              { 24025, 10, -4 },
              { 16049, 10, -4 },
              { -5577, 10, -4 },
              { -14936, 10, -4 },
              { -20162, 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 "002CA8BF00000001"
              },
              {
                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 { 417426, 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 { 35522, 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 {
                  "1100329 8 18049726221878522425",
                  "11578080 2 17459468837147054148",
                  "12107183 9 18198920132426671889",
                  "12236239 1 17130442392022021285",
                  "12363563 72 18338803316472830511",
                  "12553582 1 18268447744901899639",
                  "13083527 12 18410282593765206050",
                  "13140716 1 18269281157546265464",
                  "13862211 1 18342181119894845084",
                  "13911987 19 17900841636172315476",
                  "13955234 65 18054225711854634993",
                  "14576447 43 18199749313768913663",
                  "14844126 61 17758960316394816682",
                  "14848160 33 18411420626543658143",
                  "15042514 8 17761500183975536664",
                  "15099037 8 18265619792647444064",
                  "15342816 4 18343312478071884646",
                  "15375462 189 18129393738066512993",
                  "16945 1 18197222653107301641",
                  "17134984 74 17693356143117562767",
                  "200 152 17916029156300897621",
                  "20645477 70 18334007328657472111",
                  "21452121 199 18410004412711868128",
                  "2255824 54 17983021338312950693",
                  "23184049 29 18266467503407028852",
                  "23526113 38 18187642539780215155",
                  "23557571 272 17553769456719978470",
                  "23558518 356 18118417154741687200",
                  "23559900 14 18335693902021136250",
                  "23728640 28 17689440377702475561",
                  "257057 1 18339924814064484056",
                  "33824 294 18124879207631296973",
                  "58807428 26 17840569720373503304",
                  "7471813 234 18338789035796216126",
                  "76465 3 18411695461479920943",
                  "9709674 26 18260832617873264771"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38787, 10, -2 },
                  { 874, 10, -2 },
                  { 413, 10, -2 },
                  { 108, 10, -2 },
                  { 158, 10, -2 },
                  { 58, 10, -2 },
                  { -8, 10, -2 },
                  { -994, 10, -2 },
                  { 7, 10, -1 },
                  { -413, 10, -2 },
                  { -79, 10, -2 },
                  { 62, 10, -2 },
                  { -41, 10, -2 },
                  { -135, 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 { 803024, 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 { 2225, 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 "2012.02.08"
            },
            value ivec {
              1,
              17,
              4,
              10,
              14,
              18,
              9,
              15,
              11,
              7,
              2,
              16,
              6,
              3,
              12,
              13,
              5,
              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 {
          "21",
          "1 -0.08",
          "10 0.62",
          "11 0.03",
          "12 0.69",
          "14 0.62",
          "15 -0.11",
          "16 -0.01",
          "17 -0.15",
          "18 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 0.18",
          "3 -0.57",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.57",
          "5 -0.42",
          "6 -0.49",
          "7 0.3"
        }
      },
      {
        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 { 44, 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 {
          "7",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 1 16 17 18 19 rings",
          "6 5 6 10 11 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}