PC-Compounds ::= {
  {
    id {
      id cid 4909
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        8,
        9,
        8,
        10,
        21,
        9,
        10,
        22,
        6,
        7,
        8,
        9,
        11,
        17,
        18,
        12,
        13,
        19,
        20,
        23,
        24,
        25,
        14,
        26,
        15,
        27,
        16,
        28,
        16,
        29,
        30
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -15353, 10, -4 },
              { -14743, 10, -4 },
              { -15346, 10, -4 },
              { -14865, 10, -4 },
              { -6261, 10, -4 },
              { -9206, 10, -4 },
              { 9084, 10, -4 },
              { -1284, 10, -3 },
              { -1243, 10, -3 },
              { -1195, 10, -3 },
              { -24107, 10, -4 },
              { 16009, 10, -4 },
              { 15785, 10, -4 },
              { 29875, 10, -4 },
              { 29652, 10, -4 },
              { 36696, 10, -4 },
              { -4898, 10, -4 },
              { -4589, 10, -4 },
              { -17815, 10, -4 },
              { -1286, 10, -4 },
              { -19226, 10, -4 },
              { -18463, 10, -4 },
              { -29506, 10, -4 },
              { -2899, 10, -3 },
              { -25765, 10, -4 },
              { 11082, 10, -4 },
              { 10679, 10, -4 },
              { 35371, 10, -4 },
              { 34974, 10, -4 },
              { 47495, 10, -4 }
            },
            y {
              { 22626, 10, -4 },
              { -23135, 10, -4 },
              { 12083, 10, -4 },
              { -11694, 10, -4 },
              { -119, 10, -4 },
              { -462, 10, -4 },
              { 5, 10, -4 },
              { 12655, 10, -4 },
              { -12811, 10, -4 },
              { 446, 10, -4 },
              { -275, 10, -4 },
              { -1202, 10, -3 },
              { 12138, 10, -4 },
              { -11908, 10, -4 },
              { 12248, 10, -4 },
              { 224, 10, -4 },
              { -9448, 10, -4 },
              { 8093, 10, -4 },
              { 56, 10, -3 },
              { 721, 10, -4 },
              { 20231, 10, -4 },
              { -19733, 10, -4 },
              { -8516, 10, -4 },
              { 9045, 10, -4 },
              { -1285, 10, -4 },
              { -21646, 10, -4 },
              { 21689, 10, -4 },
              { -21267, 10, -4 },
              { 21693, 10, -4 },
              { 311, 10, -4 }
            },
            z {
              { -4939, 10, -4 },
              { -3835, 10, -4 },
              { 1542, 10, -3 },
              { 16021, 10, -4 },
              { -401, 10, -3 },
              { -19167, 10, -4 },
              { -2344, 10, -4 },
              { 1822, 10, -4 },
              { 2449, 10, -4 },
              { 232, 10, -2 },
              { -21847, 10, -4 },
              { -1747, 10, -4 },
              { -1465, 10, -4 },
              { -243, 10, -4 },
              { 38, 10, -4 },
              { 648, 10, -4 },
              { -23781, 10, -4 },
              { -24274, 10, -4 },
              { 32424, 10, -4 },
              { 25619, 10, -4 },
              { 20071, 10, -4 },
              { 2107, 10, -3 },
              { -17122, 10, -4 },
              { -18917, 10, -4 },
              { -32639, 10, -4 },
              { -259, 10, -3 },
              { -2062, 10, -4 },
              { 189, 10, -4 },
              { 693, 10, -4 },
              { 1799, 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 "0000132D00000001"
              },
              {
                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 { 504887, 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 { 35556, 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 {
                  "12138202 97 17458610220938022214",
                  "12423570 1 15407836450141581573",
                  "13024252 1 15646771197630470543",
                  "14817 1 8854212296609310115",
                  "15852999 172 17313926555407309990",
                  "15906896 17 17560531616133323395",
                  "16945 1 18266433516971944343",
                  "200 152 18058999696420816422",
                  "20525323 117 17775287187825071034",
                  "22112679 90 15480145871276511687",
                  "23419403 2 16739460575042299337",
                  "25 1 17611459735974531716",
                  "2748010 2 18049739424839507614",
                  "369184 2 18412266138031463376",
                  "430814 3 15695497030293962297",
                  "74978 22 18409444752956667902",
                  "8030462 33 18201995556190336380",
                  "81228 2 16370731460612182701"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 30757, 10, -2 },
                  { 429, 10, -2 },
                  { 185, 10, -2 },
                  { 181, 10, -2 },
                  { 425, 10, -2 },
                  { 0, 10, 0 },
                  { 26, 10, -2 },
                  { -2, 10, -2 },
                  { -53, 10, -2 },
                  { -47, 10, -2 },
                  { 6, 10, -2 },
                  { -188, 10, -2 },
                  { 2, 10, -2 },
                  { -17, 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 { 657494, 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 { 1674, 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,
              4,
              5,
              3,
              6,
              2
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.6",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "2 -0.57",
          "21 0.37",
          "22 0.37",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.73",
          "30 0.15",
          "4 -0.73",
          "5 0.27",
          "7 -0.14",
          "8 0.57",
          "9 0.57"
        }
      },
      {
        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 { 28, 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 1 acceptor",
          "1 11 hydrophobe",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "6 3 4 5 8 9 10 rings",
          "6 7 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 3
    }
  }
}