PC-Compounds ::= {
  {
    id {
      id cid 64956
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        n,
        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,
        6,
        6,
        6
      },
      aid2 {
        7,
        16,
        7,
        5,
        14,
        15,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 7,
        below 8,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -20865, 10, -4 },
              { -14306, 10, -4 },
              { 26486, 10, -4 },
              { 2464, 10, -4 },
              { 12877, 10, -4 },
              { 4864, 10, -4 },
              { -1152, 10, -3 },
              { 2949, 10, -4 },
              { 10875, 10, -4 },
              { 12144, 10, -4 },
              { -3108, 10, -4 },
              { 1435, 10, -3 },
              { 4991, 10, -4 },
              { 27449, 10, -4 },
              { 33003, 10, -4 },
              { -29872, 10, -4 }
            },
            y {
              { -4572, 10, -4 },
              { 1111, 10, -3 },
              { 2661, 10, -4 },
              { -3616, 10, -4 },
              { 7598, 10, -4 },
              { -15119, 10, -4 },
              { 1938, 10, -4 },
              { -7434, 10, -4 },
              { 15504, 10, -4 },
              { 12204, 10, -4 },
              { -22596, 10, -4 },
              { -20196, 10, -4 },
              { -11551, 10, -4 },
              { -1385, 10, -4 },
              { 10484, 10, -4 },
              { -995, 10, -4 }
            },
            z {
              { 7731, 10, -4 },
              { -7292, 10, -4 },
              { 2866, 10, -4 },
              { 2537, 10, -4 },
              { 1061, 10, -4 },
              { -7225, 10, -4 },
              { 321, 10, -4 },
              { 12821, 10, -4 },
              { 8389, 10, -4 },
              { -8861, 10, -4 },
              { -6452, 10, -4 },
              { -5218, 10, -4 },
              { -17584, 10, -4 },
              { 12171, 10, -4 },
              { 2454, 10, -4 },
              { 6214, 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 "0000FDBC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 33972, 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 { 30505, 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 {
                  "16714656 1 18338519767137204964",
                  "20096714 4 18341044194374170344",
                  "21040471 1 18272368706761709734",
                  "24536 1 18127405653344486689",
                  "29004967 10 18271254836789264050",
                  "5084963 1 18336265729645597624",
                  "5460574 1 10735886070858041104",
                  "5943 1 7940094138913946527"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12734, 10, -2 },
                  { 27, 10, -1 },
                  { 124, 10, -2 },
                  { 81, 10, -2 },
                  { 69, 10, -2 },
                  { 42, 10, -2 },
                  { 3, 10, -2 },
                  { -57, 10, -2 },
                  { -44, 10, -2 },
                  { 12, 10, -2 },
                  { 3, 10, -1 },
                  { -23, 10, -2 },
                  { 2, 10, -2 },
                  { 31, 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 { 232014, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 816, 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,
              4,
              12,
              6,
              11,
              7,
              5,
              9,
              10,
              2,
              8,
              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 {
          "9",
          "1 -0.65",
          "14 0.36",
          "15 0.36",
          "16 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 0.06",
          "5 0.27",
          "7 0.66"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 6 hydrophobe",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}