PC-Compounds ::= {
  {
    id {
      id cid 12303021
    },
    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 11,
        bottom 14,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 15,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 13,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 10,
        below 18,
        parity counterclockwise,
        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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              { -18145, 10, -4 },
              { -11093, 10, -4 },
              { -31875, 10, -4 },
              { 31164, 10, -4 },
              { 37555, 10, -4 },
              { -10169, 10, -4 },
              { -18086, 10, -4 },
              { 9134, 10, -4 },
              { 5374, 10, -4 },
              { -4683, 10, -4 },
              { -999, 10, -3 },
              { -14409, 10, -4 },
              { 20261, 10, -4 },
              { 14847, 10, -4 },
              { 26967, 10, -4 },
              { -9318, 10, -4 },
              { -12409, 10, -4 },
              { 12994, 10, -4 },
              { 7452, 10, -4 },
              { 16206, 10, -4 },
              { 17462, 10, -4 },
              { 10398, 10, -4 },
              { 32987, 10, -4 }
            },
            y {
              { -27384, 10, -4 },
              { 26121, 10, -4 },
              { 1526, 10, -4 },
              { -5301, 10, -4 },
              { -1931, 10, -3 },
              { 11856, 10, -4 },
              { -20802, 10, -4 },
              { 12323, 10, -4 },
              { -3823, 10, -4 },
              { 11373, 10, -4 },
              { -1091, 10, -3 },
              { 10892, 10, -4 },
              { -937, 10, -4 },
              { -6052, 10, -4 },
              { 17132, 10, -4 },
              { 7708, 10, -4 },
              { -8688, 10, -4 },
              { 4278, 10, -4 },
              { -5569, 10, -4 },
              { 16406, 10, -4 },
              { -8779, 10, -4 },
              { 2755, 10, -3 },
              { 16975, 10, -4 },
              { 8518, 10, -4 }
            },
            z {
              { -9705, 10, -4 },
              { -4518, 10, -4 },
              { -28455, 10, -4 },
              { -9765, 10, -4 },
              { 167, 10, -4 },
              { -7883, 10, -4 },
              { 22278, 10, -4 },
              { 25516, 10, -4 },
              { -5733, 10, -4 },
              { -4373, 10, -4 },
              { -3804, 10, -4 },
              { -1699, 10, -4 },
              { -10999, 10, -4 },
              { 4591, 10, -4 },
              { 6233, 10, -4 },
              { 5948, 10, -4 },
              { 10468, 10, -4 },
              { 11732, 10, -4 },
              { -1587, 10, -3 },
              { -13913, 10, -4 },
              { 1437, 10, -3 },
              { 4093, 10, -4 },
              { 16228, 10, -4 },
              { 15046, 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 "00BBBAAD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 819659, 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 { 10263, 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 12109202628279812855",
                  "12138202 97 17313932147227746134",
                  "12423570 1 14967857591189651599",
                  "12491281 212 17845663542389677112",
                  "12592029 89 17911517593382115205",
                  "13024252 1 15285625638298877597",
                  "13140716 1 17908972550323358216",
                  "14617773 55 17775559823453131416",
                  "14817 1 12841263156372904627",
                  "15852999 172 15937251076046989867",
                  "16945 1 18125410211380645996",
                  "18186145 218 17750495313505287989",
                  "21501502 16 18339358570045012212",
                  "21524375 3 18119519947218282997",
                  "22344851 262 17824249621409509983",
                  "2334 1 18341324505467569316",
                  "23419403 2 16452059273449309067",
                  "2748010 2 18339638924103797972",
                  "528886 8 18126541604851223751",
                  "598444 67 17899156935038884490",
                  "81228 2 17168438154390796979",
                  "9999458 23 17682127577485379173"
                }
              },
              {
                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 },
                  { 423, 10, -2 },
                  { 259, 10, -2 },
                  { 222, 10, -2 },
                  { 358, 10, -2 },
                  { 54, 10, -2 },
                  { -2, 10, -1 },
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                  { 45, 10, -2 },
                  { -13, 10, -2 },
                  { -21, 10, -2 },
                  { -171, 10, -2 },
                  { 16, 10, -2 },
                  { -15, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 767601, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2256, 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 {
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              2,
              3
            }
          }
        }
      }
    },
    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,
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          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 4,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}