PC-Compounds ::= {
  {
    id {
      id cid 12303038
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        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,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17
      },
      aid2 {
        11,
        12,
        13,
        13,
        14,
        16,
        17,
        18,
        10,
        11,
        14,
        19,
        12,
        15,
        20,
        13,
        17,
        13,
        18,
        16,
        21,
        16,
        22,
        23,
        24,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 15,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 13,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 10,
        bottom 13,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 16,
        bottom 9,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 15,
        bottom 14,
        below 24,
        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,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
            x {
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              { -14702, 10, -4 },
              { -25611, 10, -4 },
              { 1383, 10, -4 },
              { 3155, 10, -3 },
              { 35668, 10, -4 },
              { -20895, 10, -4 },
              { -28174, 10, -4 },
              { 8454, 10, -4 },
              { 508, 10, -3 },
              { -4598, 10, -4 },
              { -9369, 10, -4 },
              { -9795, 10, -4 },
              { 21817, 10, -4 },
              { 16748, 10, -4 },
              { 28498, 10, -4 },
              { -15046, 10, -4 },
              { -17887, 10, -4 },
              { 9781, 10, -4 },
              { 4962, 10, -4 },
              { 20596, 10, -4 },
              { 18803, 10, -4 },
              { 14855, 10, -4 },
              { 36423, 10, -4 }
            },
            y {
              { -26856, 10, -4 },
              { 27043, 10, -4 },
              { -2628, 10, -4 },
              { 3611, 10, -4 },
              { -19856, 10, -4 },
              { 8943, 10, -4 },
              { -21883, 10, -4 },
              { 1158, 10, -3 },
              { -5039, 10, -4 },
              { 10322, 10, -4 },
              { -10884, 10, -4 },
              { 11071, 10, -4 },
              { 216, 10, -4 },
              { -5714, 10, -4 },
              { 17632, 10, -4 },
              { 7832, 10, -4 },
              { -9234, 10, -4 },
              { 3845, 10, -4 },
              { -9025, 10, -4 },
              { 13313, 10, -4 },
              { -6935, 10, -4 },
              { 27149, 10, -4 },
              { 2024, 10, -3 },
              { 10132, 10, -4 }
            },
            z {
              { 9388, 10, -4 },
              { 5631, 10, -4 },
              { 19797, 10, -4 },
              { 26089, 10, -4 },
              { -1158, 10, -4 },
              { -15712, 10, -4 },
              { -18154, 10, -4 },
              { -2043, 10, -3 },
              { -3971, 10, -4 },
              { -496, 10, -3 },
              { 2434, 10, -4 },
              { 938, 10, -4 },
              { 12135, 10, -4 },
              { 3499, 10, -4 },
              { 1771, 10, -4 },
              { 68, 10, -3 },
              { -8543, 10, -4 },
              { -9435, 10, -4 },
              { -14142, 10, -4 },
              { -15548, 10, -4 },
              { 14228, 10, -4 },
              { -3272, 10, -4 },
              { 12183, 10, -4 },
              { 7859, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00BBBABE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 884714, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10203, 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 {
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                  "11578080 2 17773296010922485649",
                  "12423570 1 13090450197024392639",
                  "12491281 212 18339078164309702717",
                  "13024252 1 15141523700160174281",
                  "13140716 1 18120100485537217032",
                  "13299463 15 18126270076770961143",
                  "144361 1 18265874917904828593",
                  "14713566 1 18057868182812421535",
                  "14817 1 14365486774041573995",
                  "15881359 60 18261674877991822899",
                  "16945 1 18130782343642289388",
                  "18981168 100 16660944217774393190",
                  "19765921 60 17677591121553204061",
                  "20511035 2 18048049479725867668",
                  "21524375 3 18050572841610834349",
                  "2334 1 18335145258820107508",
                  "23419403 2 16810392252083211997",
                  "23559900 14 18128792254172849544",
                  "25 1 17534330155048274693",
                  "2748010 2 18187088321410871244",
                  "53812653 217 18272379650016867173",
                  "5845 1 13326568609407812803",
                  "9999458 23 16374416855895340033"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 38539, 10, -2 },
                  { 448, 10, -2 },
                  { 259, 10, -2 },
                  { 211, 10, -2 },
                  { 31, 10, -1 },
                  { 55, 10, -2 },
                  { -46, 10, -2 },
                  { -24, 10, -2 },
                  { 185, 10, -2 },
                  { -37, 10, -2 },
                  { 14, 10, -2 },
                  { -134, 10, -2 },
                  { 4, 10, -2 },
                  { -38, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 767431, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2253, 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 "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "12 0.43",
          "13 0.58",
          "14 0.29",
          "16 0.29",
          "2 -0.29",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
          "7 -0.14",
          "8 -0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 8, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
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          "7 9 10 11 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}