PC-Compounds ::= {
  {
    id {
      id cid 5328
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      element {
        s,
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        16,
        17,
        17,
        17
      },
      aid2 {
        3,
        4,
        5,
        9,
        15,
        16,
        15,
        18,
        8,
        15,
        12,
        23,
        24,
        16,
        10,
        11,
        13,
        19,
        14,
        20,
        13,
        14,
        21,
        22,
        17,
        25,
        26,
        27
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27
        },
        conformers {
          {
            x {
              { 4282, 10, -4 },
              { -25733, 10, -4 },
              { 11936, 10, -4 },
              { 941, 10, -4 },
              { -10123, 10, -4 },
              { -19298, 10, -4 },
              { 33852, 10, -4 },
              { -27042, 10, -4 },
              { 12962, 10, -4 },
              { 21816, 10, -4 },
              { 11045, 10, -4 },
              { 26833, 10, -4 },
              { 28749, 10, -4 },
              { 17981, 10, -4 },
              { -17747, 10, -4 },
              { -31043, 10, -4 },
              { -39412, 10, -4 },
              { -10207, 10, -4 },
              { 23412, 10, -4 },
              { 4378, 10, -4 },
              { 35609, 10, -4 },
              { 16434, 10, -4 },
              { 4026, 10, -3 },
              { 3245, 10, -3 },
              { -48798, 10, -4 },
              { -34157, 10, -4 },
              { -41921, 10, -4 }
            },
            y {
              { 22166, 10, -4 },
              { -3326, 10, -4 },
              { 31892, 10, -4 },
              { 25246, 10, -4 },
              { 18559, 10, -4 },
              { 3369, 10, -4 },
              { -29402, 10, -4 },
              { -8032, 10, -4 },
              { 7024, 10, -4 },
              { 435, 10, -3 },
              { -2402, 10, -4 },
              { -17172, 10, -4 },
              { -7748, 10, -4 },
              { -14499, 10, -4 },
              { 7033, 10, -4 },
              { -12543, 10, -4 },
              { -24518, 10, -4 },
              { 20591, 10, -4 },
              { 11508, 10, -4 },
              { -502, 10, -4 },
              { -9721, 10, -4 },
              { -21746, 10, -4 },
              { -31353, 10, -4 },
              { -36245, 10, -4 },
              { -21922, 10, -4 },
              { -31963, 10, -4 },
              { -29193, 10, -4 }
            },
            z {
              { 115, 10, -3 },
              { -1485, 10, -3 },
              { -6559, 10, -4 },
              { 15002, 10, -4 },
              { -7588, 10, -4 },
              { 9034, 10, -4 },
              { -293, 10, -4 },
              { 10303, 10, -4 },
              { 726, 10, -4 },
              { -9717, 10, -4 },
              { 10829, 10, -4 },
              { 43, 10, -4 },
              { -10058, 10, -4 },
              { 10487, 10, -4 },
              { -3607, 10, -4 },
              { -1393, 10, -4 },
              { -3509, 10, -4 },
              { -17658, 10, -4 },
              { -17731, 10, -4 },
              { 19185, 10, -4 },
              { -18257, 10, -4 },
              { 18441, 10, -4 },
              { -7871, 10, -4 },
              { 702, 10, -3 },
              { -851, 10, -3 },
              { -9576, 10, -4 },
              { 6068, 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 "000014D000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 300192, 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 { 47184, 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 {
                  "12553582 1 18410862027207458647",
                  "14115302 16 18119527626709238788",
                  "14817 1 16747268954003027344",
                  "15375462 189 18339098045686448497",
                  "16752209 62 17760071931124634381",
                  "16945 1 18262245533159050292",
                  "17349148 13 17749965362724884070",
                  "18522851 12 18268168516308875831",
                  "18981168 100 8790330026822072309",
                  "20291156 8 18412549786140722271",
                  "20361792 2 18343014471813459095",
                  "20645476 183 17393606882939854645",
                  "20645477 70 18120926463809821847",
                  "21452121 199 18334283254678445602",
                  "21634736 98 18044109968614059982",
                  "21731228 192 10087629416668196302",
                  "21731516 1 18342177756370722343",
                  "2255824 54 18121785194663891981",
                  "23402539 116 18410295779404638078",
                  "23419403 2 14715292473040271160",
                  "23530152 11 17472137757144279164",
                  "23557571 272 18198324179369638770",
                  "23728640 28 17545032706585633587",
                  "3060560 45 17612304560542487037",
                  "59682541 52 17979884376796238983",
                  "7364860 26 18198339765383956009",
                  "81228 2 17981030930103275280",
                  "90525 40 17180534672261433728",
                  "94968 8 18264209278190646911"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32589, 10, -2 },
                  { 576, 10, -2 },
                  { 324, 10, -2 },
                  { 128, 10, -2 },
                  { 342, 10, -2 },
                  { 78, 10, -2 },
                  { -4, 10, -2 },
                  { -55, 10, -1 },
                  { 103, 10, -2 },
                  { -146, 10, -2 },
                  { -1, 10, -1 },
                  { 9, 10, -2 },
                  { 17, 10, -2 },
                  { -14, 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 { 662304, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1898, 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 {
              1,
              4,
              18,
              14,
              2,
              16,
              7,
              13,
              8,
              10,
              17,
              3,
              11,
              6,
              9,
              15,
              5,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 1.45",
          "10 -0.15",
          "11 -0.15",
          "12 0.1",
          "13 -0.15",
          "14 -0.15",
          "15 0.52",
          "16 0.2",
          "17 0.18",
          "18 0.42",
          "19 0.15",
          "2 -0.08",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.4",
          "24 0.4",
          "3 -0.65",
          "4 -0.65",
          "5 -0.7",
          "6 -0.34",
          "7 -0.9",
          "8 -0.34",
          "9 -0.01"
        }
      },
      {
        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 { 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 acceptor",
          "5 2 6 8 15 16 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}