PC-Compounds ::= {
  {
    id {
      id cid 59
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        8,
        9,
        9,
        9,
        10,
        10
      },
      aid2 {
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        4,
        5,
        7,
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        10,
        15,
        16,
        17,
        11,
        18,
        11,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 10,
        bottom 11,
        below 12,
        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,
          17,
          18
        },
        conformers {
          {
            x {
              { 17296, 10, -4 },
              { 3534, 10, -4 },
              { -22886, 10, -4 },
              { 21866, 10, -4 },
              { 27768, 10, -4 },
              { -1571, 10, -3 },
              { 16382, 10, -4 },
              { -9977, 10, -4 },
              { -7769, 10, -4 },
              { -19268, 10, -4 },
              { -11236, 10, -4 },
              { -4924, 10, -4 },
              { -28051, 10, -4 },
              { -16252, 10, -4 },
              { -30204, 10, -4 },
              { 29756, 10, -4 },
              { 36812, 10, -4 },
              { -17866, 10, -4 }
            },
            y {
              { -495, 10, -4 },
              { -8989, 10, -4 },
              { -16415, 10, -4 },
              { -24, 10, -4 },
              { -10869, 10, -4 },
              { 18891, 10, -4 },
              { 12838, 10, -4 },
              { 11951, 10, -4 },
              { -3305, 10, -4 },
              { -13291, 10, -4 },
              { 9709, 10, -4 },
              { -1167, 10, -4 },
              { -9179, 10, -4 },
              { -22611, 10, -4 },
              { -22804, 10, -4 },
              { 5258, 10, -4 },
              { -775, 10, -3 },
              { 27438, 10, -4 }
            },
            z {
              { 509, 10, -4 },
              { 208, 10, -4 },
              { 7215, 10, -4 },
              { -14996, 10, -4 },
              { 7159, 10, -4 },
              { -8274, 10, -4 },
              { 7337, 10, -4 },
              { 12616, 10, -4 },
              { -6244, 10, -4 },
              { -6192, 10, -4 },
              { 661, 10, -4 },
              { -16611, 10, -4 },
              { -11264, 10, -4 },
              { -11076, 10, -4 },
              { 6775, 10, -4 },
              { -17459, 10, -4 },
              { 9322, 10, -4 },
              { -3968, 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 "0000003B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -162222, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45774, 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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                  "20653085 51 16081636799643858263",
                  "20653091 64 17546737405313127875",
                  "20711978 78 16988284295255911848",
                  "20711985 344 18412272722263840029",
                  "21040471 1 18124314895946474084",
                  "21922407 69 17531539749150364412",
                  "23235687 12 17489022785603253942",
                  "23552423 10 18334855077622811172",
                  "24536 1 17489304161837804204",
                  "29004967 10 18046057430938937867",
                  "5084963 1 17822002112542660990"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 18914, 10, -2 },
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                  { 175, 10, -2 },
                  { 111, 10, -2 },
                  { 135, 10, -2 },
                  { 33, 10, -2 },
                  { -12, 10, -2 },
                  { -108, 10, -2 },
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                  { 15, 10, -2 },
                  { 15, 10, -2 },
                  { 1, 10, -1 },
                  { 13, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 350746, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1187, 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 {
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              14,
              4,
              15,
              6,
              3,
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              5,
              8,
              10,
              13,
              16,
              2,
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            }
          }
        }
      }
    },
    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 1.51",
          "10 0.28",
          "11 0.66",
          "15 0.4",
          "16 0.5",
          "17 0.5",
          "18 0.5",
          "2 -0.55",
          "3 -0.68",
          "4 -0.77",
          "5 -0.77",
          "6 -0.65",
          "7 -0.7",
          "8 -0.57",
          "9 0.34"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 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 {
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          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 6 8 11 anion",
          "4 1 4 5 7 anion"
        }
      }
    },
    count {
      heavy-atom 11,
      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
    }
  }
}