PC-Compounds ::= {
  {
    id {
      id cid 3876375
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        24
      },
      aid2 {
        23,
        42,
        25,
        43,
        5,
        6,
        30,
        10,
        11,
        7,
        8,
        9,
        26,
        27,
        10,
        13,
        11,
        14,
        12,
        28,
        29,
        15,
        16,
        17,
        18,
        19,
        31,
        20,
        32,
        21,
        33,
        22,
        34,
        23,
        35,
        24,
        36,
        21,
        37,
        22,
        38,
        39,
        40,
        25,
        25,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { -4124, 10, -3 },
              { -48613, 10, -4 },
              { 1316, 10, -4 },
              { 31737, 10, -4 },
              { 11632, 10, -4 },
              { -1937, 10, -4 },
              { 1173, 10, -3 },
              { 21596, 10, -4 },
              { -16847, 10, -4 },
              { 22115, 10, -4 },
              { 31595, 10, -4 },
              { -25346, 10, -4 },
              { 1843, 10, -4 },
              { 21742, 10, -4 },
              { 22268, 10, -4 },
              { 41543, 10, -4 },
              { -29394, 10, -4 },
              { -28951, 10, -4 },
              { 2223, 10, -4 },
              { 31801, 10, -4 },
              { 12458, 10, -4 },
              { 4172, 10, -3 },
              { -37243, 10, -4 },
              { -368, 10, -2 },
              { -40946, 10, -4 },
              { 2984, 10, -4 },
              { -863, 10, -4 },
              { -19123, 10, -4 },
              { -195, 10, -2 },
              { -3181, 10, -4 },
              { -6377, 10, -4 },
              { 16647, 10, -4 },
              { 30184, 10, -4 },
              { 49441, 10, -4 },
              { -2662, 10, -3 },
              { -25754, 10, -4 },
              { -5432, 10, -4 },
              { 32218, 10, -4 },
              { 12844, 10, -4 },
              { 4968, 10, -3 },
              { -39608, 10, -4 },
              { -37674, 10, -4 },
              { -50175, 10, -4 }
            },
            y {
              { 17586, 10, -4 },
              { 5203, 10, -4 },
              { -6235, 10, -4 },
              { 10937, 10, -4 },
              { -41, 10, -3 },
              { -20084, 10, -4 },
              { 13405, 10, -4 },
              { -8547, 10, -4 },
              { -22359, 10, -4 },
              { 18728, 10, -4 },
              { -2365, 10, -4 },
              { -14962, 10, -4 },
              { 21818, 10, -4 },
              { -22458, 10, -4 },
              { 32476, 10, -4 },
              { -10411, 10, -4 },
              { -1994, 10, -4 },
              { -21261, 10, -4 },
              { 3553, 10, -3 },
              { -30278, 10, -4 },
              { 40866, 10, -4 },
              { -24238, 10, -4 },
              { 4845, 10, -4 },
              { -14422, 10, -4 },
              { -1369, 10, -4 },
              { -25629, 10, -4 },
              { -24347, 10, -4 },
              { -3309, 10, -3 },
              { -19072, 10, -4 },
              { -531, 10, -4 },
              { 18138, 10, -4 },
              { -28511, 10, -4 },
              { 36898, 10, -4 },
              { -5912, 10, -4 },
              { 2795, 10, -4 },
              { -31415, 10, -4 },
              { 42006, 10, -4 },
              { -40958, 10, -4 },
              { 51552, 10, -4 },
              { -30232, 10, -4 },
              { -19381, 10, -4 },
              { 20262, 10, -4 },
              { -644, 10, -4 }
            },
            z {
              { -2807, 10, -4 },
              { 20962, 10, -4 },
              { -14782, 10, -4 },
              { 8383, 10, -4 },
              { -6928, 10, -4 },
              { -14097, 10, -4 },
              { -4753, 10, -4 },
              { -1439, 10, -4 },
              { -16664, 10, -4 },
              { 3073, 10, -4 },
              { 6258, 10, -4 },
              { -663, 10, -3 },
              { -10145, 10, -4 },
              { -346, 10, -3 },
              { 5274, 10, -4 },
              { 1175, 10, -3 },
              { -9389, 10, -4 },
              { 5182, 10, -4 },
              { -7796, 10, -4 },
              { 214, 10, -3 },
              { -7, 10, -3 },
              { 976, 10, -3 },
              { -107, 10, -4 },
              { 14465, 10, -4 },
              { 1182, 10, -3 },
              { -2217, 10, -3 },
              { -4058, 10, -4 },
              { -16306, 10, -4 },
              { -26802, 10, -4 },
              { -21825, 10, -4 },
              { -16193, 10, -4 },
              { -10648, 10, -4 },
              { 11296, 10, -4 },
              { 17739, 10, -4 },
              { -18739, 10, -4 },
              { 7337, 10, -4 },
              { -11956, 10, -4 },
              { 197, 10, -4 },
              { 1829, 10, -4 },
              { 14079, 10, -4 },
              { 23718, 10, -4 },
              { -11451, 10, -4 },
              { 28576, 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 "003B261700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1155951, 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 { 45737, 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 {
                  "10366900 7 17898020259185910647",
                  "10382601 240 18338516477551166708",
                  "10498660 4 11095872744992039027",
                  "11640471 11 17773040967068570663",
                  "11725454 13 13398623948751284654",
                  "12422481 6 17910974443423290033",
                  "12553582 1 18410851032491919478",
                  "12633257 1 18335152981382582011",
                  "12788726 201 18046351825552341026",
                  "13140716 1 18338223895541108934",
                  "13402501 40 18048589323093314869",
                  "13533116 47 18188775084450468043",
                  "13583140 156 18262235624959778615",
                  "13965767 371 17989202608095483914",
                  "14713325 29 16029608287512426516",
                  "14790565 3 18048031063450233564",
                  "14844126 61 17617055189878392290",
                  "15042514 8 17761481492694998634",
                  "15420108 30 18059001912914039454",
                  "15475509 8 18129117769929290836",
                  "1601671 61 18271814531785216118",
                  "20715895 44 18057052316032574761",
                  "20739085 24 18117269466534641948",
                  "21033648 29 17702650069481567955",
                  "2132832 1 17914022517078073303",
                  "21427221 339 18201159961243375478",
                  "21665062 11 18412268332627921774",
                  "21864079 5 17986687058835104357",
                  "22182313 1 17555723314853196742",
                  "392239 28 13797471328034649931",
                  "4409770 3 17901935349234824556",
                  "474 4 17978502358338666702",
                  "7097593 13 18337672026476801639",
                  "79837 15 17328576736457192472"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49279, 10, -2 },
                  { 835, 10, -2 },
                  { 451, 10, -2 },
                  { 147, 10, -2 },
                  { 559, 10, -2 },
                  { 353, 10, -2 },
                  { -13, 10, -2 },
                  { -316, 10, -2 },
                  { -471, 10, -2 },
                  { -351, 10, -2 },
                  { 42, 10, -2 },
                  { 114, 10, -2 },
                  { -46, 10, -2 },
                  { -47, 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 { 1105256, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2594, 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,
              8,
              11,
              9,
              7,
              12,
              5,
              2,
              3,
              6,
              10,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.53",
          "10 0.31",
          "11 0.31",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 0.08",
          "3 -0.87",
          "30 0.4",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.45",
          "43 0.45",
          "5 0.1",
          "6 0.37",
          "9 0.14"
        }
      },
      {
        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 {
          "9",
          "1 1 donor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "6 12 17 18 23 24 25 rings",
          "6 4 5 7 8 10 11 rings",
          "6 7 10 13 15 19 21 rings",
          "6 8 11 14 16 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 36
    }
  }
}