PC-Compounds ::= {
  {
    id {
      id cid 11173
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
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        6
      },
      aid2 {
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        3,
        4,
        5,
        6,
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        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -25176, 10, -4 },
              { 9465, 10, -4 },
              { -2839, 10, -4 },
              { 21154, 10, -4 },
              { 12967, 10, -4 },
              { -15571, 10, -4 },
              { -3968, 10, -4 },
              { 28796, 10, -4 },
              { 25625, 10, -4 },
              { 1828, 10, -3 },
              { 20445, 10, -4 },
              { 4466, 10, -4 },
              { 17192, 10, -4 },
              { -19534, 10, -4 },
              { -1442, 10, -3 },
              { -33398, 10, -4 }
            },
            y {
              { -183, 10, -3 },
              { -255, 10, -4 },
              { -5097, 10, -4 },
              { -9628, 10, -4 },
              { 14272, 10, -4 },
              { 2538, 10, -4 },
              { -15893, 10, -4 },
              { -7415, 10, -4 },
              { -8517, 10, -4 },
              { -20129, 10, -4 },
              { 1715, 10, -3 },
              { 21013, 10, -4 },
              { 16055, 10, -4 },
              { 52, 10, -3 },
              { 13333, 10, -4 },
              { 3046, 10, -4 }
            },
            z {
              { 4912, 10, -4 },
              { -208, 10, -4 },
              { -2753, 10, -4 },
              { 1324, 10, -4 },
              { 136, 10, -3 },
              { -4635, 10, -4 },
              { -3693, 10, -4 },
              { -6199, 10, -4 },
              { 11258, 10, -4 },
              { 14, 10, -3 },
              { -6107, 10, -4 },
              { 191, 10, -4 },
              { 11307, 10, -4 },
              { -14639, 10, -4 },
              { -3552, 10, -4 },
              { 3125, 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 "00002BA500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 32405, 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 { 15223, 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 {
                  "12932741 1 17822001021662938663",
                  "139733 1 9294989298261374310",
                  "20096714 4 18199465635273610692",
                  "21040471 1 18124310764430560852",
                  "24536 1 18270101530738296991",
                  "29004967 10 18337388245229091162",
                  "5460574 1 10087636005090168294"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11761, 10, -2 },
                  { 305, 10, -2 },
                  { 118, 10, -2 },
                  { 69, 10, -2 },
                  { 123, 10, -2 },
                  { 35, 10, -2 },
                  { 1, 10, -2 },
                  { -42, 10, -2 },
                  { -4, 10, -1 },
                  { -72, 10, -2 },
                  { -4, 10, -2 },
                  { 12, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 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 { 206904, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 782, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              2
            }
          }
        }
      }
    },
    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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          "16 0.4",
          "2 -0.28",
          "3 -0.29",
          "4 0.14",
          "5 0.14",
          "6 0.42",
          "7 0.15"
        }
      },
      {
        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 { 1, 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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "3 2 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}