PC-Compounds ::= {
  {
    id {
      id cid 70701347
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
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        7,
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      },
      aid2 {
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        9,
        17,
        8,
        9,
        6,
        13,
        14,
        15,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
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              { 2909, 10, -3 },
              { -27884, 10, -4 },
              { 21898, 10, -4 },
              { -4382, 10, -4 },
              { -4934, 10, -4 },
              { 5605, 10, -4 },
              { -18783, 10, -4 },
              { 19492, 10, -4 },
              { -3145, 10, -4 },
              { 5261, 10, -4 },
              { 3907, 10, -4 },
              { -11325, 10, -4 },
              { 4845, 10, -4 },
              { -6291, 10, -4 },
              { -29094, 10, -4 },
              { 38078, 10, -4 }
            },
            y {
              { 15331, 10, -4 },
              { 226, 10, -3 },
              { -4582, 10, -4 },
              { 285, 10, -4 },
              { -17802, 10, -4 },
              { -3028, 10, -4 },
              { 3574, 10, -4 },
              { 2137, 10, -4 },
              { 1826, 10, -4 },
              { -1552, 10, -4 },
              { -617, 10, -4 },
              { 14367, 10, -4 },
              { -22669, 10, -4 },
              { -21639, 10, -4 },
              { -20323, 10, -4 },
              { 18659, 10, -4 },
              { 1161, 10, -4 }
            },
            z {
              { 305, 10, -3 },
              { -9495, 10, -4 },
              { -4575, 10, -4 },
              { 11983, 10, -4 },
              { 1138, 10, -4 },
              { 3277, 10, -4 },
              { -5554, 10, -4 },
              { 95, 10, -4 },
              { 82, 10, -4 },
              { 13979, 10, -4 },
              { -15685, 10, -4 },
              { -6407, 10, -4 },
              { 6967, 10, -4 },
              { 3584, 10, -4 },
              { -8654, 10, -4 },
              { 977, 10, -4 },
              { -5721, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436D12300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 93326, 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 { 40713, 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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                  "12932764 1 17632577140943910471",
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                  "14390081 3 18131345276537297257",
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                  "20653085 51 17561094583008268233",
                  "21040471 1 18410573963782265666",
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                  "23552423 10 18190180083483623587",
                  "29004967 10 15554448521844886283",
                  "369184 2 15626225731869936279",
                  "5084963 1 17988932175210340928",
                  "5460574 1 11383838164131205940"
                }
              },
              {
                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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                  { 116, 10, -2 },
                  { 86, 10, -2 },
                  { 59, 10, -2 },
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                  { 39, 10, -2 },
                  { -61, 10, -2 },
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                  { 46, 10, -2 },
                  { -4, 10, -2 },
                  { -23, 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 { 298671, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
                },
                value fval { 958, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
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              8,
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              6,
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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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          "14 0.45",
          "15 0.45",
          "16 0.5",
          "17 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.85",
          "6 0.56",
          "7 0.06",
          "8 0.66",
          "9 0.66"
        }
      },
      {
        urn {
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          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
      },
      {
        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 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 1 3 8 anion",
          "3 2 4 9 anion"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}