PC-Compounds ::= {
  {
    id {
      id cid 24881402
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        15,
        19,
        7,
        58,
        15,
        16,
        44,
        6,
        18,
        21,
        8,
        19,
        52,
        26,
        10,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        19,
        42,
        43,
        20,
        22,
        18,
        20,
        23,
        26,
        47,
        24,
        45,
        46,
        25,
        48,
        25,
        49,
        27,
        28,
        50,
        51,
        29,
        53,
        30,
        54,
        31,
        55,
        31,
        56,
        57
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 396, 10, -4 },
              { -97525, 10, -4 },
              { -107111, 10, -4 },
              { 5686, 10, -4 },
              { 52166, 10, -4 },
              { 58616, 10, -4 },
              { -94006, 10, -4 },
              { 58711, 10, -4 },
              { -41853, 10, -4 },
              { -51619, 10, -4 },
              { -27374, 10, -4 },
              { -6607, 10, -3 },
              { -17365, 10, -4 },
              { -76032, 10, -4 },
              { -2802, 10, -4 },
              { 19833, 10, -4 },
              { 40747, 10, -4 },
              { 4796, 10, -3 },
              { -90321, 10, -4 },
              { 26803, 10, -4 },
              { 50486, 10, -4 },
              { 26807, 10, -4 },
              { 4772, 10, -3 },
              { 36652, 10, -4 },
              { 40751, 10, -4 },
              { 52226, 10, -4 },
              { 29032, 10, -4 },
              { 31481, 10, -4 },
              { 16242, 10, -4 },
              { 18691, 10, -4 },
              { 11071, 10, -4 },
              { -4428, 10, -3 },
              { -42932, 10, -4 },
              { -50685, 10, -4 },
              { -49062, 10, -4 },
              { -26221, 10, -4 },
              { -25067, 10, -4 },
              { -68709, 10, -4 },
              { -66942, 10, -4 },
              { -19259, 10, -4 },
              { -18711, 10, -4 },
              { -75558, 10, -4 },
              { -73429, 10, -4 },
              { 1386, 10, -4 },
              { 53046, 10, -4 },
              { 5786, 10, -3 },
              { 21952, 10, -4 },
              { 21499, 10, -4 },
              { 58589, 10, -4 },
              { 4618, 10, -3 },
              { 51006, 10, -4 },
              { -88659, 10, -4 },
              { 32924, 10, -4 },
              { 37297, 10, -4 },
              { 10303, 10, -4 },
              { 14669, 10, -4 },
              { 1109, 10, -4 },
              { -105545, 10, -4 }
            },
            y {
              { 4297, 10, -4 },
              { 5112, 10, -4 },
              { -8625, 10, -4 },
              { 2169, 10, -3 },
              { -8284, 10, -4 },
              { -14566, 10, -4 },
              { -10494, 10, -4 },
              { -6346, 10, -4 },
              { 10378, 10, -4 },
              { 1148, 10, -4 },
              { 7496, 10, -4 },
              { 3813, 10, -4 },
              { 16339, 10, -4 },
              { -5468, 10, -4 },
              { 13259, 10, -4 },
              { 21944, 10, -4 },
              { 13301, 10, -4 },
              { 4099, 10, -4 },
              { -2959, 10, -4 },
              { 13047, 10, -4 },
              { -14826, 10, -4 },
              { 31095, 10, -4 },
              { 22452, 10, -4 },
              { -20492, 10, -4 },
              { 3135, 10, -3 },
              { 513, 10, -3 },
              { -16514, 10, -4 },
              { -29709, 10, -4 },
              { -21753, 10, -4 },
              { -34947, 10, -4 },
              { -30968, 10, -4 },
              { 20842, 10, -4 },
              { 9017, 10, -4 },
              { 2619, 10, -4 },
              { -9311, 10, -4 },
              { 8965, 10, -4 },
              { -3048, 10, -4 },
              { 14241, 10, -4 },
              { 2599, 10, -4 },
              { 26866, 10, -4 },
              { 15117, 10, -4 },
              { -4105, 10, -4 },
              { -15938, 10, -4 },
              { 28541, 10, -4 },
              { -7556, 10, -4 },
              { -22916, 10, -4 },
              { 5763, 10, -4 },
              { 38081, 10, -4 },
              { 22773, 10, -4 },
              { 38473, 10, -4 },
              { 13379, 10, -4 },
              { -17989, 10, -4 },
              { -9332, 10, -4 },
              { -32996, 10, -4 },
              { -18643, 10, -4 },
              { -42135, 10, -4 },
              { -3504, 10, -3 },
              { -2148, 10, -4 }
            },
            z {
              { -776, 10, -3 },
              { -11532, 10, -4 },
              { 975, 10, -3 },
              { 7097, 10, -4 },
              { -6347, 10, -4 },
              { -16311, 10, -4 },
              { 5161, 10, -4 },
              { -26747, 10, -4 },
              { -109, 10, -4 },
              { -7435, 10, -4 },
              { -4195, 10, -4 },
              { -3124, 10, -4 },
              { 3232, 10, -4 },
              { -10056, 10, -4 },
              { -21, 10, -4 },
              { 6798, 10, -4 },
              { -1664, 10, -4 },
              { -10115, 10, -4 },
              { -5694, 10, -4 },
              { -1377, 10, -4 },
              { 6397, 10, -4 },
              { 14684, 10, -4 },
              { 6222, 10, -4 },
              { 8429, 10, -4 },
              { 14396, 10, -4 },
              { -23117, 10, -4 },
              { 19415, 10, -4 },
              { -674, 10, -4 },
              { 21296, 10, -4 },
              { 1207, 10, -4 },
              { 12193, 10, -4 },
              { -2321, 10, -4 },
              { 10719, 10, -4 },
              { -18262, 10, -4 },
              { -5349, 10, -4 },
              { -15006, 10, -4 },
              { -2213, 10, -4 },
              { -5288, 10, -4 },
              { 7746, 10, -4 },
              { 801, 10, -4 },
              { 1405, 10, -3 },
              { -20926, 10, -4 },
              { -8085, 10, -4 },
              { 13275, 10, -4 },
              { 14192, 10, -4 },
              { 7138, 10, -4 },
              { -7732, 10, -4 },
              { 211, 10, -2 },
              { 6119, 10, -4 },
              { 20539, 10, -4 },
              { -2998, 10, -3 },
              { 9399, 10, -4 },
              { 26581, 10, -4 },
              { -9241, 10, -4 },
              { 2984, 10, -3 },
              { -5872, 10, -4 },
              { 13654, 10, -4 },
              { 16829, 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 "017BA8FA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 645846, 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 { 45671, 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 {
                  "10316853 100 18335696152552766938",
                  "11408170 132 18042109987455506341",
                  "12838863 1 18189330162029756874",
                  "13383661 66 15838479675051189078",
                  "13533116 47 18411692184946992249",
                  "13617811 41 17822010921267884949",
                  "13692114 37 18336538404314206978",
                  "14017578 113 17749103413331757610",
                  "14395042 70 16343123857995378664",
                  "14931854 50 18264502702435924870",
                  "15001296 14 18200299043733896255",
                  "15145343 6 10231480770780998079",
                  "17134984 74 18334294262183739867",
                  "17492 54 17968959500354867038",
                  "20578428 11 18340203098265868932",
                  "20775438 99 18129647721422318726",
                  "21360442 67 17895195536610277315",
                  "21360443 126 17022907882492794219",
                  "404807 78 17750249147439465299",
                  "4073 2 18195803196881431137",
                  "437795 51 18334858333614567087",
                  "57828716 16 17346606245083433609",
                  "58260988 587 16271347726376215520",
                  "59520757 100 17677054680454568994"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59545, 10, -2 },
                  { 2536, 10, -2 },
                  { 377, 10, -2 },
                  { 18, 10, -1 },
                  { 10232, 10, -2 },
                  { 112, 10, -2 },
                  { -47, 10, -2 },
                  { 456, 10, -2 },
                  { -744, 10, -2 },
                  { -66, 10, -1 },
                  { 209, 10, -2 },
                  { -307, 10, -2 },
                  { 33, 10, -2 },
                  { 111, 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 { 1248229, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3356, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              42,
              26,
              99,
              109,
              102,
              3,
              81,
              13,
              35,
              15,
              57,
              74,
              77,
              64,
              92,
              46,
              78,
              98,
              24,
              39,
              88,
              107,
              34,
              59,
              11,
              9,
              33,
              90,
              38,
              37,
              68,
              93,
              20,
              53,
              29,
              84,
              75,
              83,
              49,
              52,
              54,
              47,
              65,
              106,
              18,
              55,
              25,
              67,
              96,
              100,
              62,
              60,
              56,
              101,
              43,
              48,
              87,
              71,
              12,
              108,
              82,
              5,
              41,
              2,
              40,
              89,
              95,
              61,
              73,
              27,
              58,
              32,
              94,
              51,
              19,
              85,
              36,
              45,
              50,
              4,
              31,
              30,
              76,
              86,
              7,
              16,
              66,
              69,
              105,
              103,
              104,
              91,
              17,
              70,
              80,
              72,
              8,
              97,
              28,
              22,
              14,
              44,
              63,
              79,
              6,
              23,
              10,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.57",
          "13 0.06",
          "14 0.06",
          "15 0.57",
          "16 0.12",
          "17 0.05",
          "18 -0.2",
          "19 0.57",
          "2 -0.57",
          "20 -0.15",
          "21 0.4",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.44",
          "30 -0.15",
          "31 -0.15",
          "4 -0.55",
          "44 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.31",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.4",
          "6 -0.42",
          "7 -0.39",
          "8 -0.23"
        }
      },
      {
        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 { 13, 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 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "1 7 donor",
          "3 10 12 14 hydrophobe",
          "3 9 11 13 hydrophobe",
          "5 5 6 8 18 26 rings",
          "6 16 17 20 22 23 25 rings",
          "6 24 27 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 6
    }
  }
}