PC-Compounds ::= {
  {
    id {
      id cid 6994527
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9
      },
      aid2 {
        5,
        16,
        6,
        17,
        8,
        19,
        9,
        6,
        7,
        10,
        8,
        11,
        9,
        12,
        13,
        14,
        15,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 8,
        bottom 5,
        below 11,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
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              { 5898, 10, -4 },
              { 29436, 10, -4 },
              { -28749, 10, -4 },
              { 858, 10, -4 },
              { 683, 10, -3 },
              { -13423, 10, -4 },
              { 21426, 10, -4 },
              { -22844, 10, -4 },
              { 7002, 10, -4 },
              { 1009, 10, -4 },
              { -17571, 10, -4 },
              { -13658, 10, -4 },
              { 22574, 10, -4 },
              { 25179, 10, -4 },
              { -2859, 10, -4 },
              { 923, 10, -3 },
              { -24297, 10, -4 },
              { 38603, 10, -4 }
            },
            y {
              { -19187, 10, -4 },
              { 16175, 10, -4 },
              { 479, 10, -4 },
              { 9187, 10, -4 },
              { -7365, 10, -4 },
              { 4282, 10, -4 },
              { -4464, 10, -4 },
              { 2328, 10, -4 },
              { -1436, 10, -4 },
              { -9395, 10, -4 },
              { 5863, 10, -4 },
              { -13191, 10, -4 },
              { 395, 10, -3 },
              { -6421, 10, -4 },
              { 11184, 10, -4 },
              { -2641, 10, -3 },
              { 2355, 10, -3 },
              { -9698, 10, -4 },
              { -709, 10, -4 }
            },
            z {
              { -3627, 10, -4 },
              { 4245, 10, -4 },
              { 3876, 10, -4 },
              { -4045, 10, -4 },
              { 4392, 10, -4 },
              { -3673, 10, -4 },
              { 9022, 10, -4 },
              { -7764, 10, -4 },
              { -2425, 10, -4 },
              { 1324, 10, -3 },
              { -12829, 10, -4 },
              { 142, 10, -2 },
              { 16029, 10, -4 },
              { -14234, 10, -4 },
              { -12994, 10, -4 },
              { 1908, 10, -4 },
              { -1146, 10, -4 },
              { -9602, 10, -4 },
              { 858, 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 "006ABA5F00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 135029, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 3553, 10, -2 }
              },
              {
                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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                  "14390081 3 18408321077584519093",
                  "15310529 11 17460048489568671668",
                  "21040471 1 18335704987147169166",
                  "23235685 24 18040151808147292461",
                  "24536 1 16985499270988895114",
                  "29004967 10 18059868271867410516",
                  "5084963 1 17749387130570623487"
                }
              },
              {
                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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                  { 368, 10, -2 },
                  { 135, 10, -2 },
                  { 85, 10, -2 },
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                  { 4, 10, -2 },
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                  { -2, 10, -2 },
                  { 2, 10, -2 },
                  { 16, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 298877, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1014, 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 "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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          "17 0.4",
          "18 0.06",
          "19 0.4",
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          "3 -0.68",
          "4 -0.57",
          "5 0.28",
          "6 0.28",
          "7 0.06",
          "8 0.28",
          "9 0.45"
        }
      },
      {
        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 { 4, 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 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}