PC-Compounds ::= {
  {
    id {
      id cid 54694101
    },
    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,
        28
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        17,
        17,
        18
      },
      aid2 {
        15,
        28,
        13,
        6,
        6,
        7,
        8,
        13,
        16,
        11,
        12,
        9,
        19,
        20,
        10,
        21,
        22,
        11,
        23,
        24,
        14,
        15,
        17,
        16,
        18,
        25,
        16,
        18,
        26,
        27
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
          28
        },
        conformers {
          {
            x {
              { -1731, 10, -3 },
              { -16707, 10, -4 },
              { -36976, 10, -4 },
              { -3744, 10, -3 },
              { 3688, 10, -4 },
              { -31569, 10, -4 },
              { 1074, 10, -3 },
              { 11383, 10, -4 },
              { 24972, 10, -4 },
              { 32912, 10, -4 },
              { 24853, 10, -4 },
              { 353, 10, -3 },
              { -10259, 10, -4 },
              { 31615, 10, -4 },
              { -11204, 10, -4 },
              { -17325, 10, -4 },
              { 10584, 10, -4 },
              { 24513, 10, -4 },
              { 1245, 10, -3 },
              { 5642, 10, -4 },
              { 30444, 10, -4 },
              { 23645, 10, -4 },
              { 35601, 10, -4 },
              { 42202, 10, -4 },
              { 42479, 10, -4 },
              { 5377, 10, -4 },
              { 29816, 10, -4 },
              { -26944, 10, -4 }
            },
            y {
              { 24288, 10, -4 },
              { -2342, 10, -3 },
              { -912, 10, -4 },
              { -7, 10, -4 },
              { -12275, 10, -4 },
              { -311, 10, -4 },
              { 166, 10, -4 },
              { -2468, 10, -3 },
              { -23893, 10, -4 },
              { -12326, 10, -4 },
              { 387, 10, -4 },
              { 12259, 10, -4 },
              { -12955, 10, -4 },
              { 12653, 10, -4 },
              { 11962, 10, -4 },
              { 58, 10, -4 },
              { 2441, 10, -3 },
              { 24597, 10, -4 },
              { -26811, 10, -4 },
              { -32948, 10, -4 },
              { -33283, 10, -4 },
              { -2243, 10, -3 },
              { -14442, 10, -4 },
              { -11156, 10, -4 },
              { 12944, 10, -4 },
              { 33953, 10, -4 },
              { 34076, 10, -4 },
              { 23067, 10, -4 }
            },
            z {
              { 1058, 10, -4 },
              { -1474, 10, -4 },
              { 11408, 10, -4 },
              { -10593, 10, -4 },
              { -665, 10, -4 },
              { 295, 10, -4 },
              { -402, 10, -4 },
              { -1846, 10, -4 },
              { 4893, 10, -4 },
              { -954, 10, -4 },
              { -528, 10, -4 },
              { 15, 10, -4 },
              { -771, 10, -4 },
              { -611, 10, -4 },
              { 368, 10, -4 },
              { 1, 10, -3 },
              { 79, 10, -4 },
              { -28, 10, -3 },
              { -12557, 10, -4 },
              { 2491, 10, -4 },
              { 3519, 10, -4 },
              { 15691, 10, -4 },
              { -11374, 10, -4 },
              { 4747, 10, -4 },
              { -886, 10, -4 },
              { 365, 10, -4 },
              { -286, 10, -4 },
              { 1257, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034290D500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 517586, 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 { 40746, 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 {
                  "10411042 1 17978510828130985455",
                  "10967382 1 18410855494699026676",
                  "10980938 120 18410011065373635690",
                  "11132069 177 18338790225691729968",
                  "11471102 20 18410288120807912893",
                  "11680986 33 18337674217068189738",
                  "12553582 1 18339082575488905574",
                  "13140716 1 18267024049247564680",
                  "13221675 6 18411140233787676222",
                  "13380535 21 18265342887289095878",
                  "13380535 76 18337667641362437714",
                  "13897977 150 18338796835361392885",
                  "14178342 30 18053653952316790440",
                  "14251717 144 18411974780277092879",
                  "14790565 3 18267326282123833844",
                  "15442244 35 18339923701783576706",
                  "15536298 74 18272089413839349548",
                  "16945 1 18410855464460071852",
                  "18186145 218 18342183309658077508",
                  "193761 8 18410855451791506260",
                  "19591789 44 17977674434915693418",
                  "20559304 39 18409450258930609514",
                  "20645477 70 18409158909845282031",
                  "21029758 27 18262811652914192246",
                  "21267235 1 18339370668862656206",
                  "21501502 16 18339081458549482248",
                  "2334 1 17978792646503703774",
                  "23388829 49 18342449296972013244",
                  "23402539 116 18126551328573266510",
                  "23463225 33 18337954476526834074",
                  "23559900 14 17983309411351653372",
                  "238 59 17903875033901678077",
                  "2748010 2 18122066673940610716",
                  "335352 9 18339080384870630927",
                  "34934 24 18340760546085985652",
                  "53812653 166 18270118053799491632",
                  "58807428 26 18194954365251401072",
                  "7364860 26 18413107269075094104",
                  "81228 2 17331398671187425370"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 33699, 10, -2 },
                  { 541, 10, -2 },
                  { 308, 10, -2 },
                  { 71, 10, -2 },
                  { 282, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 17, 10, -2 },
                  { 8, 10, -2 },
                  { -171, 10, -2 },
                  { 6, 10, -2 },
                  { 31, 10, -2 },
                  { 4, 10, -2 },
                  { -17, 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 { 747394, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 179, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.53",
          "10 0.14",
          "11 -0.14",
          "12 0.03",
          "13 0.62",
          "14 -0.15",
          "15 0.05",
          "16 0.22",
          "17 -0.15",
          "18 -0.15",
          "2 -0.57",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.45",
          "3 -0.52",
          "4 -0.52",
          "5 -0.48",
          "6 0.84",
          "7 0.12",
          "8 0.3"
        }
      },
      {
        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 { 16, 10, -1 }
      },
      {
        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 {
          "8",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "6 5 7 12 13 15 16 rings",
          "6 5 7 8 9 10 11 rings",
          "6 7 11 12 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 4
    }
  }
}