PC-Compounds ::= {
  {
    id {
      id cid 1502041
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7
      },
      aid2 {
        8,
        17,
        8,
        7,
        15,
        16,
        5,
        6,
        7,
        9,
        6,
        8,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 8,
        bottom 6,
        below 10,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { -12437, 10, -4 },
              { -19218, 10, -4 },
              { 23783, 10, -4 },
              { 97, 10, -2 },
              { -4782, 10, -4 },
              { 619, 10, -4 },
              { 15242, 10, -4 },
              { -12906, 10, -4 },
              { 16739, 10, -4 },
              { -7625, 10, -4 },
              { 1224, 10, -4 },
              { -1622, 10, -4 },
              { 7634, 10, -4 },
              { 21293, 10, -4 },
              { 31394, 10, -4 },
              { 18573, 10, -4 },
              { -17779, 10, -4 }
            },
            y {
              { 15113, 10, -4 },
              { 1217, 10, -4 },
              { 11717, 10, -4 },
              { -7667, 10, -4 },
              { -6849, 10, -4 },
              { -18535, 10, -4 },
              { 1789, 10, -4 },
              { 3215, 10, -4 },
              { -1017, 10, -3 },
              { -8726, 10, -4 },
              { -2807, 10, -3 },
              { -19393, 10, -4 },
              { 6644, 10, -4 },
              { -4148, 10, -4 },
              { 7292, 10, -4 },
              { 17271, 10, -4 },
              { 21971, 10, -4 }
            },
            z {
              { 6612, 10, -4 },
              { -10137, 10, -4 },
              { -634, 10, -4 },
              { 3937, 10, -4 },
              { 7157, 10, -4 },
              { -553, 10, -4 },
              { -6519, 10, -4 },
              { 136, 10, -4 },
              { 11779, 10, -4 },
              { 17463, 10, -4 },
              { 4565, 10, -4 },
              { -11118, 10, -4 },
              { -12684, 10, -4 },
              { -13476, 10, -4 },
              { 4496, 10, -4 },
              { 6137, 10, -4 },
              { 2067, 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 "0016EB5900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 15471, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25427, 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 {
                  "137420 1 16542650200909168762",
                  "18185500 45 17836923404264405817",
                  "20096714 4 18264215720424968770",
                  "21040471 1 18334866021357769302",
                  "23552449 1 17908427201182676468",
                  "24536 1 18192147092779672291",
                  "29004967 10 17324095736383523259",
                  "5084963 1 17676783014660532238"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14792, 10, -2 },
                  { 242, 10, -2 },
                  { 159, 10, -2 },
                  { 88, 10, -2 },
                  { 64, 10, -2 },
                  { 29, 10, -2 },
                  { 6, 10, -2 },
                  { -117, 10, -2 },
                  { 38, 10, -2 },
                  { 11, 10, -2 },
                  { -16, 10, -2 },
                  { -2, 10, -1 },
                  { -3, 10, -2 },
                  { -11, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 289659, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 901, 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 "2012.02.08"
            },
            value ivec {
              1,
              6,
              5,
              3,
              4,
              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 {
          "15",
          "1 -0.65",
          "10 0.1",
          "11 0.1",
          "12 0.1",
          "15 0.36",
          "16 0.36",
          "17 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 -0.19",
          "5 -0.1",
          "6 -0.2",
          "7 0.37",
          "8 0.72",
          "9 0.1"
        }
      },
      {
        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 { 26, 10, -1 }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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 1
    }
  }
}