PC-Compounds ::= {
  {
    id {
      id cid 299
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19
      },
      aid2 {
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        13,
        16,
        18,
        17,
        19,
        15,
        16,
        18,
        17,
        19,
        20,
        20,
        21,
        21
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 16,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 17,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 15,
        bottom 16,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 14,
        bottom 17,
        below 19,
        parity any,
        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,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { -126, 10, -3 },
              { -127, 10, -3 },
              { -1284, 10, -4 },
              { -1292, 10, -4 },
              { 16735, 10, -4 },
              { 16709, 10, -4 },
              { -19722, 10, -4 },
              { -19734, 10, -4 },
              { 29958, 10, -4 },
              { 29962, 10, -4 },
              { -34948, 10, -4 },
              { -1306, 10, -4 },
              { -131, 10, -3 },
              { -1313, 10, -4 },
              { -1317, 10, -4 },
              { 959, 10, -3 },
              { 9584, 10, -4 },
              { -12393, 10, -4 },
              { -12401, 10, -4 },
              { 19767, 10, -4 },
              { -22754, 10, -4 }
            },
            y {
              { 165, 10, -2 },
              { -16493, 10, -4 },
              { 16489, 10, -4 },
              { -16498, 10, -4 },
              { 27745, 10, -4 },
              { -27759, 10, -4 },
              { 27906, 10, -4 },
              { -279, 10, -2 },
              { -9, 10, -4 },
              { -1, 10, -4 },
              { 15, 10, -4 },
              { 8044, 10, -4 },
              { -8039, 10, -4 },
              { 804, 10, -3 },
              { -8042, 10, -4 },
              { 11317, 10, -4 },
              { -11322, 10, -4 },
              { 11838, 10, -4 },
              { -11831, 10, -4 },
              { -5, 10, -4 },
              { 7, 10, -4 }
            },
            z {
              { 26212, 10, -4 },
              { 26213, 10, -4 },
              { -26213, 10, -4 },
              { -26207, 10, -4 },
              { -1, 10, -3 },
              { -1, 10, -4 },
              { -6, 10, -4 },
              { -2, 10, -4 },
              { -14553, 10, -4 },
              { 1454, 10, -3 },
              { 16, 10, -4 },
              { 10633, 10, -4 },
              { 10635, 10, -4 },
              { -10633, 10, -4 },
              { -10631, 10, -4 },
              { -4, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { 6, 10, -4 },
              { -5, 10, -4 },
              { 7, 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 "0000012B00000001"
              },
              {
                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 { 642491, 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 { 10148, 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 {
                  "10863032 1 18045779245675002241",
                  "10948715 1 17912625935246627464",
                  "12423570 1 13483909522390903270",
                  "13024252 1 15140957310264944408",
                  "13140716 1 18266457796511733033",
                  "144361 1 18266482986531847148",
                  "14817 1 13384809302170239784",
                  "16945 1 18410575084763299207",
                  "20691752 17 17533195686634028161",
                  "22344851 12 13823732522986281144",
                  "22344851 341 18269274741017761578",
                  "2334 1 17978227493358640659",
                  "23419403 2 17839707440704567545",
                  "23559900 14 18271818955907648620",
                  "2748010 2 18050566248824855445",
                  "5845 1 11533311074948418405"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 445, 10, 0 },
                  { 326, 10, -2 },
                  { 311, 10, -2 },
                  { 244, 10, -2 },
                  { 26, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -53, 10, -2 },
                  { 0, 10, 0 },
                  { 34, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 922097, 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 { 268, 10, 0 }
              }
            }
          }
        },
        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 "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 -0.29",
          "10 -0.29",
          "11 -0.57",
          "12 0.29",
          "13 0.29",
          "14 0.29",
          "15 0.29",
          "16 0.29",
          "17 0.29",
          "18 0.34",
          "19 0.34",
          "2 -0.29",
          "20 0.58",
          "21 0.46",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
          "7 -0.29",
          "8 -0.29",
          "9 -0.29"
        }
      },
      {
        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 { 2, 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 {
          "2",
          "1 11 acceptor",
          "10 12 13 14 15 16 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}