PC-Compounds ::= {
  {
    id {
      id cid 1178
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9
      },
      aid2 {
        10,
        16,
        10,
        5,
        8,
        11,
        7,
        8,
        6,
        7,
        9,
        12,
        13,
        14,
        10,
        15
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 5,
        lbottom 12,
        right 9,
        rtop 10,
        rbottom 15,
        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,
          16
        },
        conformers {
          {
            x {
              { 35603, 10, -4 },
              { 31258, 10, -4 },
              { -19805, 10, -4 },
              { -31086, 10, -4 },
              { -10386, 10, -4 },
              { 3197, 10, -4 },
              { -17589, 10, -4 },
              { -32078, 10, -4 },
              { 13429, 10, -4 },
              { 27456, 10, -4 },
              { -18106, 10, -4 },
              { 5674, 10, -4 },
              { -1382, 10, -3 },
              { -41265, 10, -4 },
              { 11611, 10, -4 },
              { 45078, 10, -4 }
            },
            y {
              { 10589, 10, -4 },
              { -118, 10, -2 },
              { -11027, 10, -4 },
              { 8101, 10, -4 },
              { -1131, 10, -4 },
              { -4526, 10, -4 },
              { 10582, 10, -4 },
              { -5004, 10, -4 },
              { 4431, 10, -4 },
              { -216, 10, -4 },
              { -21001, 10, -4 },
              { -15127, 10, -4 },
              { 2071, 10, -3 },
              { -10691, 10, -4 },
              { 15131, 10, -4 },
              { 8045, 10, -4 }
            },
            z {
              { -301, 10, -4 },
              { 16, 10, -3 },
              { -192, 10, -4 },
              { 39, 10, -4 },
              { 76, 10, -4 },
              { 168, 10, -4 },
              { 21, 10, -3 },
              { -206, 10, -4 },
              { 57, 10, -4 },
              { -11, 10, -4 },
              { -35, 10, -3 },
              { 242, 10, -4 },
              { 431, 10, -4 },
              { -398, 10, -4 },
              { -64, 10, -4 },
              { -36, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000049A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1155, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30501, 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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                  "12932764 1 17489861665730327274",
                  "14144814 61 18409449176282346386",
                  "14325111 11 18410575080431434634",
                  "14390081 3 18411417310575386057",
                  "190213 19 17603587430266623015",
                  "20645477 70 18341892944152214638",
                  "20871998 184 18128824212603057943",
                  "3248919 1 17313109674054701658",
                  "369184 2 18411981360325128803"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 18409, 10, -2 },
                  { 619, 10, -2 },
                  { 114, 10, -2 },
                  { 58, 10, -2 },
                  { 221, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 23, 10, -2 },
                  { -4, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 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 { 381843, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1066, 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 {
              1,
              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 {
          "16",
          "1 -0.65",
          "10 0.71",
          "11 0.27",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.5",
          "2 -0.57",
          "3 0.03",
          "4 -0.57",
          "5 -0.2",
          "6 -0.11",
          "7 0.08",
          "8 0.04",
          "9 -0.14"
        }
      },
      {
        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 donor",
          "3 1 2 10 anion",
          "3 3 4 8 cation",
          "5 3 4 5 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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 3
    }
  }
}