PC-Compounds ::= {
  {
    id {
      id cid 18950
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        9,
        11,
        7,
        20,
        8,
        21,
        10,
        22,
        11,
        23,
        12,
        24,
        8,
        9,
        13,
        10,
        14,
        12,
        15,
        11,
        16,
        17,
        18,
        19
      },
      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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 9,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 8,
        bottom 11,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 5,
        bottom 10,
        below 17,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
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              { 21894, 10, -4 },
              { 18601, 10, -4 },
              { 9544, 10, -4 },
              { -33713, 10, -4 },
              { -1413, 10, -4 },
              { 12285, 10, -4 },
              { -11578, 10, -4 },
              { 16509, 10, -4 },
              { 5454, 10, -4 },
              { -24886, 10, -4 },
              { -54, 10, -3 },
              { 11998, 10, -4 },
              { -13525, 10, -4 },
              { 26045, 10, -4 },
              { 3772, 10, -4 },
              { -23688, 10, -4 },
              { -29468, 10, -4 },
              { -6813, 10, -4 },
              { 18735, 10, -4 },
              { 9954, 10, -4 },
              { 14613, 10, -4 },
              { -29527, 10, -4 }
            },
            y {
              { 11275, 10, -4 },
              { -25239, 10, -4 },
              { -18646, 10, -4 },
              { 642, 10, -3 },
              { 27787, 10, -4 },
              { 6627, 10, -4 },
              { -1257, 10, -3 },
              { -9535, 10, -4 },
              { -1778, 10, -4 },
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              { 14491, 10, -4 },
              { -3682, 10, -4 },
              { -13301, 10, -4 },
              { -11108, 10, -4 },
              { -2053, 10, -4 },
              { 7233, 10, -4 },
              { 14031, 10, -4 },
              { -2991, 10, -4 },
              { -13311, 10, -4 },
              { -24755, 10, -4 },
              { -27641, 10, -4 },
              { 6176, 10, -4 },
              { 27562, 10, -4 },
              { 15121, 10, -4 }
            },
            z {
              { 821, 10, -4 },
              { -3175, 10, -4 },
              { 632, 10, -4 },
              { 12415, 10, -4 },
              { -2883, 10, -4 },
              { 689, 10, -4 },
              { 1494, 10, -4 },
              { -4632, 10, -4 },
              { -2485, 10, -4 },
              { -1654, 10, -4 },
              { -5945, 10, -4 },
              { 4723, 10, -4 },
              { 12398, 10, -4 },
              { -15485, 10, -4 },
              { -13294, 10, -4 },
              { -6477, 10, -4 },
              { -16764, 10, -4 },
              { 15586, 10, -4 },
              { 2287, 10, -4 },
              { -12851, 10, -4 },
              { -1289, 10, -4 },
              { 16847, 10, -4 },
              { 5408, 10, -4 },
              { 2905, 10, -4 }
            },
            data {
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00004A0600000001"
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              {
                urn {
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                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 28843, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60971, 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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                  "20511035 2 18201155567513352958",
                  "21040471 1 18268716180468143135",
                  "23235685 24 18339359768187932892",
                  "23552423 10 18265899253147589727",
                  "241688 4 18121224177413975560",
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                  "5084963 1 18202012040021539147",
                  "66348 1 18266461992673792227"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 323, 10, -2 },
                  { 241, 10, -2 },
                  { 77, 10, -2 },
                  { 241, 10, -2 },
                  { 4, 10, -2 },
                  { -11, 10, -2 },
                  { 28, 10, -2 },
                  { -46, 10, -2 },
                  { -88, 10, -2 },
                  { 32, 10, -2 },
                  { -21, 10, -2 },
                  { 6, 10, -2 },
                  { -2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 422504, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1228, 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 "2010.05.05"
            },
            value ivec {
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              4,
              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 0.28",
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          "20 0.4",
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          "24 0.4",
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          "4 -0.68",
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          "6 -0.68",
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          "8 0.28",
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      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
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      },
      {
        urn {
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
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      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}