PC-Compounds ::= {
  {
    id {
      id cid 27932
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7
      },
      aid2 {
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        3,
        4,
        7,
        5,
        8,
        9,
        10,
        6,
        11,
        12,
        13,
        14,
        15
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop -1,
        lbottom 2,
        right 5,
        rtop 6,
        rbottom 11,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -28039, 10, -4 },
              { -5087, 10, -4 },
              { 7276, 10, -4 },
              { -7098, 10, -4 },
              { 17812, 10, -4 },
              { 31402, 10, -4 },
              { -16266, 10, -4 },
              { -17722, 10, -4 },
              { -2549, 10, -4 },
              { -2548, 10, -4 },
              { 17674, 10, -4 },
              { 30671, 10, -4 },
              { 36841, 10, -4 },
              { 36839, 10, -4 },
              { -13465, 10, -4 }
            },
            y {
              { -3676, 10, -4 },
              { 11, 10, -2 },
              { -4788, 10, -4 },
              { 15485, 10, -4 },
              { 265, 10, -3 },
              { -3674, 10, -4 },
              { -7096, 10, -4 },
              { 18082, 10, -4 },
              { 19754, 10, -4 },
              { 19752, 10, -4 },
              { 13673, 10, -4 },
              { -14577, 10, -4 },
              { -353, 10, -4 },
              { -352, 10, -4 },
              { -17771, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -8987, 10, -4 },
              { 8988, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { -8878, 10, -4 },
              { 8882, 10, -4 },
              { -1, 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 "00006D1C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 139166, 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 { 10149, 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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                  "16714656 1 18413671318039139263",
                  "21040471 1 17906171746135966720",
                  "23552423 10 18116157666767704342",
                  "23552449 1 18339358557160441476",
                  "29004967 10 18337676411617052043",
                  "5460574 1 9295291638173410594"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12823, 10, -2 },
                  { 416, 10, -2 },
                  { 112, 10, -2 },
                  { 58, 10, -2 },
                  { 15, 10, -1 },
                  { 48, 10, -2 },
                  { 0, 10, 0 },
                  { -105, 10, -2 },
                  { 0, 10, 0 },
                  { -39, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 230199, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 831, 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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              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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          "1 -0.57",
          "11 0.06",
          "15 0.06",
          "2 -0.3",
          "3 -0.51",
          "4 0.3",
          "5 0.33",
          "6 0.06",
          "7 0.57"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 {
          "2",
          "1 1 acceptor",
          "1 3 acceptor"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}