PC-Compounds ::= {
  {
    id {
      id cid 148754
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16
      },
      aid2 {
        7,
        8,
        17,
        17,
        14,
        15,
        8,
        9,
        14,
        10,
        15,
        11,
        12,
        18,
        11,
        13,
        19,
        20,
        21,
        13,
        22,
        23,
        16,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 14,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 11,
        bottom 12,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 11,
        bottom 13,
        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,
          22,
          23
        },
        conformers {
          {
            x {
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              { -3735, 10, -3 },
              { -10616, 10, -4 },
              { -10617, 10, -4 },
              { 786, 10, -3 },
              { 7858, 10, -4 },
              { 17272, 10, -4 },
              { 17273, 10, -4 },
              { 13915, 10, -4 },
              { 31318, 10, -4 },
              { 31318, 10, -4 },
              { -6545, 10, -4 },
              { -6547, 10, -4 },
              { -15003, 10, -4 },
              { -28183, 10, -4 },
              { 16502, 10, -4 },
              { 16502, 10, -4 },
              { 3522, 10, -4 },
              { 2037, 10, -3 },
              { 39643, 10, -4 },
              { 39645, 10, -4 }
            },
            y {
              { 15979, 10, -4 },
              { -16028, 10, -4 },
              { -1476, 10, -3 },
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              { 23559, 10, -4 },
              { -23555, 10, -4 },
              { 7947, 10, -4 },
              { -7957, 10, -4 },
              { 1126, 10, -3 },
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              { 18, 10, -4 },
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              { -6706, 10, -4 },
              { 12104, 10, -4 },
              { -12103, 10, -4 },
              { 3, 10, -4 },
              { 3, 10, -4 },
              { 2129, 10, -3 },
              { -21265, 10, -4 },
              { 21, 10, -4 },
              { 27, 10, -4 },
              { 13108, 10, -4 },
              { -13106, 10, -4 }
            },
            z {
              { 19182, 10, -4 },
              { 19143, 10, -4 },
              { -2983, 10, -4 },
              { -3078, 10, -4 },
              { 304, 10, -4 },
              { 246, 10, -4 },
              { 4104, 10, -4 },
              { 4086, 10, -4 },
              { -7823, 10, -4 },
              { -7847, 10, -4 },
              { -17777, 10, -4 },
              { -4456, 10, -4 },
              { -4471, 10, -4 },
              { 1429, 10, -4 },
              { 1398, 10, -4 },
              { 235, 10, -4 },
              { -1691, 10, -4 },
              { -12056, 10, -4 },
              { -121, 10, -2 },
              { -21192, 10, -4 },
              { -2667, 10, -3 },
              { -1994, 10, -4 },
              { -2023, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0002451200000001"
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              {
                urn {
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                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 746841, 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 { 20385, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "15219456 202 17988353883665581920",
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                  "16945 1 18338817657700415212",
                  "1813 80 14475869388434691988",
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                  "20233049 118 18339920416033602329",
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                  "5337951 7 18060421347670120824",
                  "7364860 26 18192148192233602474"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
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                  { 511, 10, -2 },
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                  { 141, 10, -2 },
                  { 385, 10, -2 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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                  { -106, 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 { 736025, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1993, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              3
            }
          }
        }
      }
    },
    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 {
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          "13 -0.29",
          "14 0.49",
          "15 0.49",
          "16 0.03",
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      },
      {
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          software "OEChem",
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          release "2019.06.18"
        },
        value fval { 2, 10, -1 }
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      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
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          "5 7 8 14 15 16 rings",
          "7 7 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}