PC-Compounds ::= {
  {
    id {
      id cid 398
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 16465, 10, -4 },
              { 9088, 10, -4 },
              { 7396, 10, -4 },
              { -6545, 10, -4 },
              { -13158, 10, -4 },
              { -13246, 10, -4 },
              { -6221, 10, -4 },
              { -23372, 10, -4 },
              { -13787, 10, -4 },
              { -7683, 10, -4 },
              { -7853, 10, -4 },
              { -2348, 10, -3 },
              { -1383, 10, -3 }
            },
            y {
              { -346, 10, -4 },
              { 504, 10, -4 },
              { -52, 10, -4 },
              { -156, 10, -4 },
              { 12668, 10, -4 },
              { -12619, 10, -4 },
              { -496, 10, -4 },
              { 13321, 10, -4 },
              { 13295, 10, -4 },
              { 21485, 10, -4 },
              { -21675, 10, -4 },
              { -13423, 10, -4 },
              { -12582, 10, -4 }
            },
            z {
              { -8336, 10, -4 },
              { 12409, 10, -4 },
              { 128, 10, -4 },
              { -4794, 10, -4 },
              { -95, 10, -4 },
              { 687, 10, -4 },
              { -1574, 10, -3 },
              { -4, 10, -1 },
              { 1083, 10, -3 },
              { -3619, 10, -4 },
              { -2317, 10, -4 },
              { -3136, 10, -4 },
              { 11634, 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 "0000018E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 54986, 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 { 20376, 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 11009159111732153287",
                  "139733 1 9654763775019775303",
                  "16714656 1 18337972133132067861",
                  "20096714 4 17823146639511650532",
                  "21015797 1 12319468709137176967",
                  "21040471 1 18194675969560499693",
                  "24536 1 18340192055450672836",
                  "29004967 10 17979651343636761515",
                  "5943 1 15248995704761610129"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10676, 10, -2 },
                  { 186, 10, -2 },
                  { 118, 10, -2 },
                  { 92, 10, -2 },
                  { 32, 10, -2 },
                  { 1, 10, -2 },
                  { 15, 10, -2 },
                  { -1, 10, -2 },
                  { -16, 10, -2 },
                  { -77, 10, -2 },
                  { 3, 10, -2 },
                  { 32, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 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 { 190932, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 702, 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 {
          "4",
          "1 -0.52",
          "2 -0.52",
          "3 0.8",
          "4 0.24"
        }
      },
      {
        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 { 1, 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 {
          "4",
          "1 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "3 4 5 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}