PC-Compounds ::= {
  {
    id {
      id cid 440667
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11
      },
      aid2 {
        7,
        12,
        8,
        17,
        10,
        18,
        9,
        11,
        12,
        8,
        9,
        13,
        10,
        14,
        11,
        15,
        16,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 8,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 10,
        bottom 7,
        below 14,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 15, 10, -2 },
              { -13618, 10, -4 },
              { -38906, 10, -4 },
              { 8243, 10, -4 },
              { 29139, 10, -4 },
              { 20678, 10, -4 },
              { -3545, 10, -4 },
              { -16264, 10, -4 },
              { 7558, 10, -4 },
              { -2731, 10, -3 },
              { 18451, 10, -4 },
              { 14074, 10, -4 },
              { -4947, 10, -4 },
              { -19674, 10, -4 },
              { -24416, 10, -4 },
              { -29924, 10, -4 },
              { -2195, 10, -3 },
              { -41709, 10, -4 }
            },
            y {
              { -10901, 10, -4 },
              { 1778, 10, -4 },
              { -2865, 10, -4 },
              { 2347, 10, -3 },
              { 5794, 10, -4 },
              { -21593, 10, -4 },
              { 2687, 10, -4 },
              { 4553, 10, -4 },
              { 11422, 10, -4 },
              { -4886, 10, -4 },
              { 2344, 10, -4 },
              { -11804, 10, -4 },
              { 4177, 10, -4 },
              { 14956, 10, -4 },
              { -15365, 10, -4 },
              { -3177, 10, -4 },
              { 2984, 10, -4 },
              { 6369, 10, -4 }
            },
            z {
              { 6019, 10, -4 },
              { -13676, 10, -4 },
              { -3236, 10, -4 },
              { 2264, 10, -4 },
              { -5451, 10, -4 },
              { -1743, 10, -4 },
              { 8074, 10, -4 },
              { 95, 10, -4 },
              { 3109, 10, -4 },
              { 4771, 10, -4 },
              { -1097, 10, -4 },
              { 87, 10, -3 },
              { 18821, 10, -4 },
              { 642, 10, -4 },
              { 3517, 10, -4 },
              { 1526, 10, -3 },
              { -18544, 10, -4 },
              { -204, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0006B95B00000001"
              },
              {
                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 { 227558, 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 { 40612, 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 {
                  "11031198 65 18334867146385986973",
                  "12423570 1 10703089781968676096",
                  "12897270 3 18335421309126457833",
                  "16945 1 18339648931108442385",
                  "20201158 50 18334579052996736859",
                  "20645477 70 18410569553510664535",
                  "23235685 24 18336825402533853136",
                  "23552423 10 18118129073720003970",
                  "2748010 2 18266737982940323156",
                  "29004967 10 18411418392970337928",
                  "5084963 1 17530678839988239121",
                  "528886 8 18340485668163198072"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 21174, 10, -2 },
                  { 425, 10, -2 },
                  { 17, 10, -1 },
                  { 85, 10, -2 },
                  { 316, 10, -2 },
                  { 8, 10, -2 },
                  { 11, 10, -2 },
                  { -83, 10, -2 },
                  { 7, 10, -1 },
                  { -126, 10, -2 },
                  { -11, 10, -2 },
                  { 22, 10, -2 },
                  { 3, 10, -2 },
                  { 6, 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 { 437883, 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 { 1198, 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 "2010.05.05"
            },
            value ivec {
              1,
              3,
              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 {
          "14",
          "1 -0.43",
          "10 0.28",
          "11 0.57",
          "12 0.72",
          "17 0.4",
          "18 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 -0.57",
          "5 -0.57",
          "6 -0.57",
          "7 0.34",
          "8 0.28",
          "9 0.51"
        }
      },
      {
        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 { 24, 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 {
          "8",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 1 7 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}