PC-Compounds ::= {
  {
    id {
      id cid 2320547
    },
    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,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        25,
        26,
        26,
        26
      },
      aid2 {
        23,
        4,
        5,
        24,
        26,
        21,
        11,
        12,
        18,
        22,
        24,
        24,
        25,
        10,
        11,
        13,
        14,
        12,
        15,
        16,
        17,
        27,
        28,
        29,
        30,
        31,
        32,
        19,
        33,
        21,
        34,
        20,
        35,
        36,
        37,
        38,
        20,
        39,
        40,
        22,
        23,
        25,
        41,
        42,
        43,
        44
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 6,
        lbottom 9,
        right 16,
        rtop 34,
        rbottom 21,
        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,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { -24481, 10, -4 },
              { -42833, 10, -4 },
              { -156, 10, -3 },
              { -37498, 10, -4 },
              { -57237, 10, -4 },
              { 24541, 10, -4 },
              { -24266, 10, -4 },
              { -47134, 10, -4 },
              { 21404, 10, -4 },
              { 35399, 10, -4 },
              { 15054, 10, -4 },
              { 36535, 10, -4 },
              { 22082, 10, -4 },
              { 14086, 10, -4 },
              { 45986, 10, -4 },
              { 2445, 10, -4 },
              { 48438, 10, -4 },
              { 23288, 10, -4 },
              { 57947, 10, -4 },
              { 59162, 10, -4 },
              { -6114, 10, -4 },
              { -20754, 10, -4 },
              { -29326, 10, -4 },
              { -37541, 10, -4 },
              { -42657, 10, -4 },
              { -34967, 10, -4 },
              { 17206, 10, -4 },
              { 32496, 10, -4 },
              { 18845, 10, -4 },
              { 19547, 10, -4 },
              { 3877, 10, -4 },
              { 13596, 10, -4 },
              { 45072, 10, -4 },
              { -2034, 10, -4 },
              { 49598, 10, -4 },
              { 2498, 10, -3 },
              { 30529, 10, -4 },
              { 13347, 10, -4 },
              { 66408, 10, -4 },
              { 68564, 10, -4 },
              { -50442, 10, -4 },
              { -38117, 10, -4 },
              { -24136, 10, -4 },
              { -38148, 10, -4 }
            },
            y {
              { 36573, 10, -4 },
              { -20548, 10, -4 },
              { 20795, 10, -4 },
              { -24528, 10, -4 },
              { -21601, 10, -4 },
              { -5189, 10, -4 },
              { -2288, 10, -4 },
              { 4495, 10, -4 },
              { 5982, 10, -4 },
              { 16, 10, -3 },
              { 1873, 10, -4 },
              { -6211, 10, -4 },
              { 21235, 10, -4 },
              { -435, 10, -4 },
              { 521, 10, -4 },
              { 4944, 10, -4 },
              { -12318, 10, -4 },
              { -10942, 10, -4 },
              { -5635, 10, -4 },
              { -12, 10, -1 },
              { 1261, 10, -3 },
              { 10331, 10, -4 },
              { 20501, 10, -4 },
              { -4497, 10, -4 },
              { 16947, 10, -4 },
              { -30776, 10, -4 },
              { 24938, 10, -4 },
              { 24504, 10, -4 },
              { 26855, 10, -4 },
              { 1427, 10, -4 },
              { 2962, 10, -4 },
              { -11341, 10, -4 },
              { 5442, 10, -4 },
              { 1583, 10, -4 },
              { -17297, 10, -4 },
              { -21763, 10, -4 },
              { -6445, 10, -4 },
              { -9356, 10, -4 },
              { -5506, 10, -4 },
              { -16742, 10, -4 },
              { 24144, 10, -4 },
              { -2742, 10, -3 },
              { -30003, 10, -4 },
              { -41094, 10, -4 }
            },
            z {
              { -7596, 10, -4 },
              { 4695, 10, -4 },
              { 752, 10, -3 },
              { 17716, 10, -4 },
              { 2342, 10, -4 },
              { -1379, 10, -3 },
              { 1736, 10, -4 },
              { -1691, 10, -4 },
              { 7216, 10, -4 },
              { 5835, 10, -4 },
              { -6367, 10, -4 },
              { -6672, 10, -4 },
              { 8788, 10, -4 },
              { 19086, 10, -4 },
              { 14786, 10, -4 },
              { -9783, 10, -4 },
              { -10306, 10, -4 },
              { -27012, 10, -4 },
              { 11102, 10, -4 },
              { -1339, 10, -4 },
              { -391, 10, -4 },
              { -1014, 10, -4 },
              { -413, 10, -3 },
              { 1218, 10, -4 },
              { -4325, 10, -4 },
              { -7622, 10, -4 },
              { 17886, 10, -4 },
              { 10121, 10, -4 },
              { -58, 10, -4 },
              { 28422, 10, -4 },
              { 20837, 10, -4 },
              { 17919, 10, -4 },
              { 24407, 10, -4 },
              { -19059, 10, -4 },
              { -19875, 10, -4 },
              { -26707, 10, -4 },
              { -33897, 10, -4 },
              { -31298, 10, -4 },
              { 17917, 10, -4 },
              { -4034, 10, -4 },
              { -6662, 10, -4 },
              { -17521, 10, -4 },
              { -6512, 10, -4 },
              { -5984, 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 "002368A300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1040728, 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 { 50849, 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 {
                  "10 15 18059275627396257192",
                  "11370993 144 17417544514218708307",
                  "11545043 162 18412542111044317777",
                  "11796584 16 18262516988177538970",
                  "11828532 37 18044942518150211315",
                  "12236239 1 17095809819487190372",
                  "12293681 4 18200594683381452040",
                  "12363563 72 18262806301638213995",
                  "12616971 3 16805330967609956036",
                  "12633257 1 17274828011980934079",
                  "13402501 40 18202565072874777935",
                  "13583140 156 18130216078206224302",
                  "14251751 18 18410857672157872442",
                  "14294032 229 17460020792222172261",
                  "14386348 63 18131633348399002325",
                  "15537594 2 17894349939216870561",
                  "17349148 13 17022904540654510856",
                  "18927931 339 18409730668787410791",
                  "200 152 16081089242784731708",
                  "20403669 9 18339928216142793059",
                  "20511986 3 17458893856278111668",
                  "20600515 1 18339932514983511925",
                  "21033648 29 17345168044391960616",
                  "21033650 10 17681859314371325140",
                  "21065201 7 18337668607862006688",
                  "21133410 58 17475219680487148567",
                  "21623969 137 17489869332558401598",
                  "22122407 14 15698000738998829209",
                  "22182313 1 17703513169230053228",
                  "23402539 116 16081369601270359940",
                  "23557571 272 18270120093809120252",
                  "23559900 14 18410284813710059817",
                  "23569914 152 12978326759895204058",
                  "3383291 50 18411139165338469035",
                  "397830 11 18199732783041087552",
                  "4015057 19 17916284161410649857",
                  "4073 2 18271244915805271928",
                  "465052 167 18130787837791807622",
                  "508706 21 18342736330022176903",
                  "5104073 3 18343579655213646216",
                  "5326457 24 17750228106842958202",
                  "602551 16 18408322185564846674",
                  "7471813 234 16877947126962131028",
                  "7495541 125 18341895212464333960",
                  "7970288 3 18189899910352204067",
                  "9709674 26 18343861117558512517"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50824, 10, -2 },
                  { 1289, 10, -2 },
                  { 303, 10, -2 },
                  { 161, 10, -2 },
                  { 347, 10, -2 },
                  { 45, 10, -2 },
                  { -32, 10, -2 },
                  { -695, 10, -2 },
                  { 158, 10, -2 },
                  { -542, 10, -2 },
                  { -25, 10, -2 },
                  { 146, 10, -2 },
                  { -54, 10, -2 },
                  { 189, 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 { 1085089, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2866, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              10,
              14,
              13,
              2,
              4,
              8,
              5,
              9,
              11,
              12,
              6,
              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 {
          "30",
          "1 -0.18",
          "10 -0.14",
          "11 -0.04",
          "12 0.1",
          "15 -0.15",
          "16 -0.14",
          "17 -0.15",
          "18 0.37",
          "19 -0.15",
          "2 1.2",
          "20 -0.15",
          "21 0.47",
          "22 0.4",
          "23 0.18",
          "24 0.61",
          "25 0.16",
          "26 0.11",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "5 -0.65",
          "6 -0.57",
          "7 -0.62",
          "8 -0.62",
          "9 0.28"
        }
      },
      {
        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 { 34, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 acceptor",
          "3 7 8 24 cation",
          "3 9 13 14 hydrophobe",
          "5 6 9 10 11 12 rings",
          "6 10 12 15 17 19 20 rings",
          "6 7 8 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}