PC-Compounds ::= {
  {
    id {
      id cid 253619
    },
    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,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 10,
          value 1
        },
        {
          aid 11,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        23
      },
      aid2 {
        16,
        17,
        10,
        10,
        20,
        11,
        11,
        16,
        20,
        30,
        17,
        20,
        31,
        15,
        21,
        13,
        14,
        15,
        24,
        16,
        17,
        25,
        18,
        19,
        26,
        27,
        21,
        28,
        22,
        29,
        23,
        23,
        32,
        33
      },
      order {
        double,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 14,
        bottom 15,
        below 24,
        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,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33
        },
        conformers {
          {
            x {
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              { -30106, 10, -4 },
              { -21536, 10, -4 },
              { -22641, 10, -4 },
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              { 45686, 10, -4 },
              { 36026, 10, -4 },
              { 3002, 10, -4 },
              { -9897, 10, -4 },
              { -2322, 10, -3 },
              { 35412, 10, -4 },
              { -1371, 10, -3 },
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              { -25907, 10, -4 },
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              { 1101, 10, -3 },
              { -11429, 10, -4 },
              { 8581, 10, -4 },
              { 30567, 10, -4 }
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            y {
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              { -10509, 10, -4 },
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              { 23348, 10, -4 },
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              { -6283, 10, -4 },
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              { -10009, 10, -4 },
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              { -4216, 10, -4 },
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              { -14235, 10, -4 },
              { -13573, 10, -4 }
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            z {
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              { -142, 10, -2 },
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              { 2154, 10, -3 },
              { 15333, 10, -4 },
              { -17671, 10, -4 },
              { -13781, 10, -4 },
              { -8494, 10, -4 },
              { 8176, 10, -4 },
              { -1634, 10, -3 },
              { 19511, 10, -4 },
              { -1216, 10, -3 },
              { 21733, 10, -4 },
              { 32158, 10, -4 },
              { 21424, 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 "0003DEB300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 719633, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 71253, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "12539773 59 17828808072407291372",
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                  "84936 31 17414704681694828696"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 11, 10, -2 },
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                  { 39, 10, -2 },
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 890486, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2222, 10, -1 }
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            }
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        },
        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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            }
          }
        }
      }
    },
    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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          "18 -0.15",
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          "2 -0.57",
          "20 0.69",
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          "22 -0.15",
          "23 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.52",
          "30 0.37",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "4 -0.52",
          "5 -0.57",
          "6 -0.52",
          "7 -0.52",
          "8 -0.49",
          "9 -0.49"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 56, 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 {
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          "1 2 acceptor",
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          "1 3 anion",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 anion",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 14 18 19 21 22 23 rings",
          "6 8 9 13 16 17 20 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}