PC-Compounds ::= {
  {
    id {
      id cid 5363199
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        6,
        7,
        4,
        7,
        5,
        8,
        6,
        10,
        11,
        9,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop 2,
        lbottom 8,
        right 5,
        rtop 6,
        rbottom -1,
        parity opposite,
        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,
          17
        },
        conformers {
          {
            x {
              { -13215, 10, -4 },
              { 3083, 10, -3 },
              { -17186, 10, -4 },
              { 2131, 10, -3 },
              { 9089, 10, -4 },
              { 699, 10, -4 },
              { -2091, 10, -3 },
              { 24361, 10, -4 },
              { -34978, 10, -4 },
              { 439, 10, -4 },
              { 4171, 10, -4 },
              { 19422, 10, -4 },
              { 23161, 10, -4 },
              { 35092, 10, -4 },
              { -39105, 10, -4 },
              { -35167, 10, -4 },
              { -41123, 10, -4 }
            },
            y {
              { -8498, 10, -4 },
              { 9854, 10, -4 },
              { 10886, 10, -4 },
              { 1779, 10, -4 },
              { 2824, 10, -4 },
              { -8337, 10, -4 },
              { 1698, 10, -4 },
              { -1025, 10, -3 },
              { 44, 10, -4 },
              { -8941, 10, -4 },
              { -17835, 10, -4 },
              { -10211, 10, -4 },
              { -19409, 10, -4 },
              { -9782, 10, -4 },
              { -9378, 10, -4 },
              { 315, 10, -4 },
              { 8261, 10, -4 }
            },
            z {
              { 3601, 10, -4 },
              { 3696, 10, -4 },
              { -8322, 10, -4 },
              { 1058, 10, -4 },
              { 4468, 10, -4 },
              { -274, 10, -4 },
              { -1153, 10, -4 },
              { -6808, 10, -4 },
              { 3735, 10, -4 },
              { -11212, 10, -4 },
              { 3898, 10, -4 },
              { -16541, 10, -4 },
              { -993, 10, -4 },
              { -9115, 10, -4 },
              { 41, 10, -4 },
              { 14658, 10, -4 },
              { -55, 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 "0051D5FF00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 266517, 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 { 10148, 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 {
                  "10857977 72 17749395883919694641",
                  "11062470 55 11097858497304132795",
                  "12932764 1 18334575711406782791",
                  "14325111 11 18342739615544985611",
                  "14390081 3 18334853900822909933",
                  "15310529 11 17132115723527173805",
                  "3248919 1 17704066274680471175",
                  "5460574 1 10087641502764247779"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15765, 10, -2 },
                  { 536, 10, -2 },
                  { 107, 10, -2 },
                  { 75, 10, -2 },
                  { 59, 10, -2 },
                  { 3, 10, -2 },
                  { -9, 10, -2 },
                  { -65, 10, -2 },
                  { 2, 10, -1 },
                  { -46, 10, -2 },
                  { -8, 10, -2 },
                  { 7, 10, -2 },
                  { -4, 10, -2 },
                  { 51, 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 { 291864, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 994, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              6,
              1,
              7,
              5,
              4,
              8,
              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 {
          "9",
          "1 -0.43",
          "2 -0.63",
          "3 -0.57",
          "4 0.74",
          "5 -0.45",
          "6 0.53",
          "7 0.66",
          "8 0.1",
          "9 0.06"
        }
      },
      {
        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 { 3, 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 2 anion",
          "1 3 acceptor"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}