PC-Compounds ::= {
  {
    id {
      id cid 9639
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        18
      },
      aid2 {
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2264, 10, -4 },
              { -12062, 10, -4 },
              { 1206, 10, -3 },
              { -2265, 10, -4 },
              { -22084, 10, -4 },
              { -7965, 10, -4 },
              { 7964, 10, -4 },
              { 22081, 10, -4 },
              { -32096, 10, -4 },
              { -32338, 10, -4 },
              { -17495, 10, -4 },
              { 32341, 10, -4 },
              { 17498, 10, -4 },
              { 32098, 10, -4 },
              { -4864, 10, -4 },
              { 4862, 10, -4 },
              { -14682, 10, -4 },
              { 14682, 10, -4 },
              { -24288, 10, -4 },
              { 2429, 10, -3 }
            },
            y {
              { -17439, 10, -4 },
              { -5181, 10, -4 },
              { 5142, 10, -4 },
              { 17421, 10, -4 },
              { -18489, 10, -4 },
              { -9499, 10, -4 },
              { 9525, 10, -4 },
              { 18489, 10, -4 },
              { 6281, 10, -4 },
              { 2004, 10, -4 },
              { 1566, 10, -3 },
              { -1974, 10, -4 },
              { -15646, 10, -4 },
              { -6291, 10, -4 },
              { -586, 10, -3 },
              { 5843, 10, -4 },
              { -7253, 10, -4 },
              { 7257, 10, -4 },
              { 4197, 10, -4 },
              { -4188, 10, -4 }
            },
            z {
              { -9639, 10, -4 },
              { -20377, 10, -4 },
              { -20387, 10, -4 },
              { -967, 10, -3 },
              { 469, 10, -4 },
              { 14306, 10, -4 },
              { 14287, 10, -4 },
              { 434, 10, -4 },
              { -5992, 10, -4 },
              { 1541, 10, -3 },
              { 7113, 10, -4 },
              { 1541, 10, -3 },
              { 7145, 10, -4 },
              { -5981, 10, -4 },
              { -8791, 10, -4 },
              { -8802, 10, -4 },
              { 2737, 10, -4 },
              { 2723, 10, -4 },
              { 4798, 10, -4 },
              { 4805, 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 "000025A700000001"
              },
              {
                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 { 101635, 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 { 0, 10, 0 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10863032 1 18270684289054526800",
                  "12251169 10 18410855451538227481",
                  "12423570 1 16980152448901098317",
                  "13024252 1 15358246074921319223",
                  "13299463 15 11674877792470753826",
                  "13571099 52 16702306702613050553",
                  "13581323 91 18335711541594232795",
                  "14817 1 17058086868101474725",
                  "15076042 46 18342461451792991873",
                  "15775835 57 16917062261177127826",
                  "16945 1 18338516339573915754",
                  "18186145 218 12823028516256660025",
                  "21947302 44 14836136428620424444",
                  "23402539 116 16701439239794879981",
                  "23419403 2 14177739730713287571",
                  "353137 74 11023821760624001243",
                  "369184 2 18338232768985486985",
                  "5084963 1 18114174297946116911"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 30976, 10, -2 },
                  { 427, 10, -2 },
                  { 156, 10, -2 },
                  { 156, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 29, 10, -2 },
                  { 0, 10, 0 },
                  { -133, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -18, 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 { 667031, 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 { 1685, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              9,
              2,
              7,
              12,
              4,
              5,
              11,
              3,
              6,
              8,
              10
            }
          }
        }
      }
    },
    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 {
          "20",
          "1 -0.34",
          "10 -0.34",
          "11 -0.34",
          "12 -0.34",
          "13 -0.34",
          "14 -0.34",
          "15 0.68",
          "16 0.68",
          "17 0.68",
          "18 0.68",
          "19 1.02",
          "2 -0.34",
          "20 1.02",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 -0.34",
          "7 -0.34",
          "8 -0.34",
          "9 -0.34"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 {
          "0"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}