PC-Compounds ::= {
  {
    id {
      id cid 56673010
    },
    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,
        45,
        46,
        47
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20
      },
      aid2 {
        18,
        47,
        5,
        6,
        10,
        5,
        7,
        11,
        12,
        6,
        8,
        9,
        21,
        22,
        23,
        24,
        25,
        10,
        26,
        27,
        9,
        28,
        29,
        30,
        31,
        32,
        33,
        13,
        34,
        35,
        14,
        15,
        16,
        17,
        36,
        18,
        37,
        19,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        20,
        20,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 5,
        top 7,
        bottom 11,
        below 12,
        parity clockwise,
        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,
          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,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 38896, 10, -4 },
              { -1905, 10, -3 },
              { 3556, 10, -4 },
              { -41741, 10, -4 },
              { -932, 10, -3 },
              { -32748, 10, -4 },
              { -2234, 10, -4 },
              { -42147, 10, -4 },
              { -5385, 10, -3 },
              { -16915, 10, -4 },
              { 13375, 10, -4 },
              { 10823, 10, -4 },
              { 14477, 10, -4 },
              { 21705, 10, -4 },
              { 6518, 10, -4 },
              { 19326, 10, -4 },
              { 23965, 10, -4 },
              { 28285, 10, -4 },
              { 13097, 10, -4 },
              { 23981, 10, -4 },
              { -42782, 10, -4 },
              { -8728, 10, -4 },
              { -12461, 10, -4 },
              { -32991, 10, -4 },
              { -36643, 10, -4 },
              { 301, 10, -3 },
              { -1917, 10, -4 },
              { -36097, 10, -4 },
              { -43259, 10, -4 },
              { -62835, 10, -4 },
              { -55661, 10, -4 },
              { -18873, 10, -4 },
              { -2328, 10, -3 },
              { 982, 10, -3 },
              { 23327, 10, -4 },
              { 4822, 10, -4 },
              { 25176, 10, -4 },
              { -1958, 10, -4 },
              { 27573, 10, -4 },
              { 11243, 10, -4 },
              { 23139, 10, -4 },
              { 34104, 10, -4 },
              { 24504, 10, -4 },
              { 20522, 10, -4 },
              { 9727, 10, -4 },
              { 29015, 10, -4 },
              { 42223, 10, -4 }
            },
            y {
              { -2545, 10, -3 },
              { 2991, 10, -4 },
              { 8682, 10, -4 },
              { -5519, 10, -4 },
              { 1268, 10, -3 },
              { 6352, 10, -4 },
              { 6187, 10, -4 },
              { -15574, 10, -4 },
              { -647, 10, -3 },
              { 2337, 10, -4 },
              { 20536, 10, -4 },
              { -385, 10, -3 },
              { 27354, 10, -4 },
              { -9035, 10, -4 },
              { -10024, 10, -4 },
              { 17814, 10, -4 },
              { 39321, 10, -4 },
              { -2039, 10, -3 },
              { -2138, 10, -3 },
              { -26563, 10, -4 },
              { -9084, 10, -4 },
              { 12445, 10, -4 },
              { 22821, 10, -4 },
              { 9864, 10, -4 },
              { 14643, 10, -4 },
              { -1581, 10, -4 },
              { 15316, 10, -4 },
              { -13854, 10, -4 },
              { -26008, 10, -4 },
              { -10798, 10, -4 },
              { 1359, 10, -4 },
              { -778, 10, -3 },
              { 9305, 10, -4 },
              { 28185, 10, -4 },
              { 17717, 10, -4 },
              { 31522, 10, -4 },
              { -4366, 10, -4 },
              { -6589, 10, -4 },
              { 1147, 10, -3 },
              { 11803, 10, -4 },
              { 23544, 10, -4 },
              { 36142, 10, -4 },
              { 447, 10, -2 },
              { 46414, 10, -4 },
              { -26214, 10, -4 },
              { -3542, 10, -3 },
              { -33297, 10, -4 }
            },
            z {
              { -10496, 10, -4 },
              { -4118, 10, -4 },
              { -6566, 10, -4 },
              { -1784, 10, -4 },
              { 957, 10, -4 },
              { -574, 10, -4 },
              { -20707, 10, -4 },
              { 9347, 10, -4 },
              { 7029, 10, -4 },
              { -18581, 10, -4 },
              { -6458, 10, -4 },
              { -1343, 10, -4 },
              { 7244, 10, -4 },
              { -8363, 10, -4 },
              { 10403, 10, -4 },
              { 18169, 10, -4 },
              { 6243, 10, -4 },
              { -3637, 10, -4 },
              { 15127, 10, -4 },
              { 8109, 10, -4 },
              { -11962, 10, -4 },
              { 11861, 10, -4 },
              { -1931, 10, -4 },
              { 9833, 10, -4 },
              { -6619, 10, -4 },
              { -26364, 10, -4 },
              { -26787, 10, -4 },
              { 18165, 10, -4 },
              { 6661, 10, -4 },
              { 2801, 10, -4 },
              { 1429, 10, -3 },
              { -22284, 10, -4 },
              { -24175, 10, -4 },
              { -13507, 10, -4 },
              { -10105, 10, -4 },
              { 10321, 10, -4 },
              { -17545, 10, -4 },
              { 16209, 10, -4 },
              { 14792, 10, -4 },
              { 22293, 10, -4 },
              { 26717, 10, -4 },
              { 3579, 10, -4 },
              { 15769, 10, -4 },
              { -136, 10, -3 },
              { 24251, 10, -4 },
              { 11892, 10, -4 },
              { -5809, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0360C2F200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 683693, 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 { 25372, 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 {
                  "11578080 2 17968929795443911077",
                  "12035758 1 18264194972134359768",
                  "12506688 2 18189616051372471479",
                  "12553582 1 18191583056426579691",
                  "12644460 14 17988930006473480493",
                  "12707595 3 18337946784256536767",
                  "12778500 126 18198645288731903249",
                  "12788726 201 17330255187552844357",
                  "12969540 37 18334574663588126739",
                  "13533116 47 18409737292238826451",
                  "13583140 156 18340480154011168365",
                  "14178342 30 17901669594461097255",
                  "14223421 5 18336539495541464981",
                  "14251764 30 17986680276708231134",
                  "14787075 74 18333741212763055718",
                  "14863182 85 17825963790640352407",
                  "14955137 171 17917999377821189452",
                  "15906896 17 10516834771714089540",
                  "16945 1 18270662269063499756",
                  "17492 54 16661799646321709838",
                  "1813 80 17702956824709304502",
                  "18785283 64 18264765639959771776",
                  "20600515 1 17907027178961881612",
                  "20603629 256 18341065111118116507",
                  "20645477 70 18338784698475034855",
                  "21033648 29 16484987048483356795",
                  "21041028 32 18201155447301799976",
                  "21731228 192 17905312284541298912",
                  "21756936 100 17550380087136249880",
                  "22182313 1 17677312992756489383",
                  "23419403 2 17969756666789176636",
                  "23557571 272 17762316038984124114",
                  "23558518 356 16690464193541182497",
                  "23559900 14 18113057151646808573",
                  "23566358 27 18270959171198585015",
                  "238078 22 18046635507772729830",
                  "25222932 49 17626103415082659959",
                  "298252 57 16555950911445254973",
                  "31174 14 18410287021470390941",
                  "394222 165 17630896099519041153",
                  "427121 178 18122914393253350097",
                  "4340502 62 18193557998680107499",
                  "458136 41 18194963169507355700",
                  "5895379 119 16914567384006632929",
                  "59755656 520 17834950146382447832",
                  "6049 1 18114169814374962637",
                  "633830 44 17841995786506530461",
                  "6442390 28 17763750188144959912",
                  "6786 2 17908143535967999208",
                  "7364860 26 18412826918899858033",
                  "81228 2 17262976084266702064",
                  "84936 31 18201427121141736746",
                  "9999458 23 18267871772776591604"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40074, 10, -2 },
                  { 716, 10, -2 },
                  { 364, 10, -2 },
                  { 163, 10, -2 },
                  { 1166, 10, -2 },
                  { 122, 10, -2 },
                  { 28, 10, -2 },
                  { -314, 10, -2 },
                  { -14, 10, -1 },
                  { -547, 10, -2 },
                  { -115, 10, -2 },
                  { -33, 10, -2 },
                  { 6, 10, -2 },
                  { 133, 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 { 835806, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2303, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              30,
              12,
              22,
              4,
              20,
              26,
              31,
              27,
              24,
              13,
              25,
              5,
              23,
              18,
              11,
              29,
              28,
              6,
              17,
              9,
              2,
              32,
              14,
              15,
              7,
              3,
              21,
              16,
              8,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.53",
          "10 0.27",
          "12 -0.14",
          "14 -0.15",
          "15 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.81",
          "20 -0.15",
          "21 0.1",
          "28 0.1",
          "29 0.1",
          "3 0.14",
          "30 0.1",
          "31 0.1",
          "37 0.15",
          "38 0.15",
          "4 -0.19",
          "45 0.15",
          "46 0.15",
          "47 0.45",
          "5 0.27",
          "6 0.37",
          "8 -0.2",
          "9 -0.2"
        }
      },
      {
        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 { 66, 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 {
          "5",
          "1 1 donor",
          "1 2 cation",
          "3 13 16 17 hydrophobe",
          "5 2 3 5 7 10 rings",
          "6 12 14 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}