PC-Compounds ::= {
  {
    id {
      id cid 24822683
    },
    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,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30
      },
      aid2 {
        19,
        54,
        8,
        9,
        12,
        10,
        11,
        13,
        16,
        21,
        46,
        20,
        23,
        50,
        21,
        23,
        21,
        29,
        10,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        15,
        39,
        40,
        41,
        16,
        42,
        17,
        43,
        18,
        18,
        44,
        45,
        20,
        22,
        47,
        48,
        49,
        24,
        25,
        26,
        27,
        51,
        28,
        52,
        29,
        53,
        30,
        55,
        30,
        56,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 1,
        top 20,
        bottom 22,
        below 47,
        parity any,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -11382, 10, -4 },
              { -4857, 10, -4 },
              { -32512, 10, -4 },
              { 39846, 10, -4 },
              { 11681, 10, -4 },
              { 25698, 10, -4 },
              { 4908, 10, -3 },
              { -14776, 10, -4 },
              { -8798, 10, -4 },
              { -28497, 10, -4 },
              { -22718, 10, -4 },
              { 8671, 10, -4 },
              { -45862, 10, -4 },
              { 17466, 10, -4 },
              { 13355, 10, -4 },
              { 30945, 10, -4 },
              { 26833, 10, -4 },
              { 35629, 10, -4 },
              { -11893, 10, -4 },
              { 121, 10, -4 },
              { 38124, 10, -4 },
              { -2499, 10, -3 },
              { 24408, 10, -4 },
              { -31144, 10, -4 },
              { -30927, 10, -4 },
              { 34843, 10, -4 },
              { -43234, 10, -4 },
              { -43016, 10, -4 },
              { 47073, 10, -4 },
              { -49169, 10, -4 },
              { -15358, 10, -4 },
              { -11983, 10, -4 },
              { -8851, 10, -4 },
              { -1748, 10, -4 },
              { -28238, 10, -4 },
              { -35782, 10, -4 },
              { -25678, 10, -4 },
              { -22276, 10, -4 },
              { -53227, 10, -4 },
              { -46312, 10, -4 },
              { -49004, 10, -4 },
              { 13813, 10, -4 },
              { 6691, 10, -4 },
              { 30488, 10, -4 },
              { 46109, 10, -4 },
              { 49611, 10, -4 },
              { -11665, 10, -4 },
              { 1899, 10, -4 },
              { -1858, 10, -4 },
              { 11665, 10, -4 },
              { -266, 10, -2 },
              { -26281, 10, -4 },
              { 33681, 10, -4 },
              { -18884, 10, -4 },
              { -48013, 10, -4 },
              { -47616, 10, -4 },
              { 55864, 10, -4 },
              { -58566, 10, -4 }
            },
            y {
              { 38881, 10, -4 },
              { -26194, 10, -4 },
              { -2205, 10, -3 },
              { -7382, 10, -4 },
              { 30547, 10, -4 },
              { 11297, 10, -4 },
              { 13527, 10, -4 },
              { -2641, 10, -3 },
              { -18864, 10, -4 },
              { -30544, 10, -4 },
              { -23232, 10, -4 },
              { -27105, 10, -4 },
              { -25736, 10, -4 },
              { -16844, 10, -4 },
              { -3827, 10, -3 },
              { -17748, 10, -4 },
              { -39175, 10, -4 },
              { -28914, 10, -4 },
              { 32376, 10, -4 },
              { 23012, 10, -4 },
              { 6489, 10, -4 },
              { 24899, 10, -4 },
              { 24613, 10, -4 },
              { 23254, 10, -4 },
              { 19648, 10, -4 },
              { 32933, 10, -4 },
              { 16358, 10, -4 },
              { 12752, 10, -4 },
              { 26776, 10, -4 },
              { 11108, 10, -4 },
              { -16431, 10, -4 },
              { -33415, 10, -4 },
              { -8079, 10, -4 },
              { -20768, 10, -4 },
              { -4111, 10, -3 },
              { -29631, 10, -4 },
              { -1686, 10, -3 },
              { -3356, 10, -3 },
              { -24504, 10, -4 },
              { -36099, 10, -4 },
              { -19155, 10, -4 },
              { -8354, 10, -4 },
              { -46435, 10, -4 },
              { -47882, 10, -4 },
              { -29741, 10, -4 },
              { -10163, 10, -4 },
              { 40274, 10, -4 },
              { 17636, 10, -4 },
              { 1559, 10, -3 },
              { 40562, 10, -4 },
              { 27275, 10, -4 },
              { 20646, 10, -4 },
              { 43611, 10, -4 },
              { 45056, 10, -4 },
              { 15052, 10, -4 },
              { 8618, 10, -4 },
              { 32497, 10, -4 },
              { 5711, 10, -4 }
            },
            z {
              { 1678, 10, -3 },
              { -1389, 10, -4 },
              { -7223, 10, -4 },
              { -1406, 10, -4 },
              { -1077, 10, -4 },
              { -1189, 10, -4 },
              { -6576, 10, -4 },
              { 9434, 10, -4 },
              { -1346, 10, -3 },
              { 4059, 10, -4 },
              { -18094, 10, -4 },
              { 2071, 10, -4 },
              { -11921, 10, -4 },
              { -1383, 10, -4 },
              { 8997, 10, -4 },
              { 209, 10, -3 },
              { 12468, 10, -4 },
              { 9014, 10, -4 },
              { 4079, 10, -4 },
              { 256, 10, -3 },
              { -3142, 10, -4 },
              { 3069, 10, -4 },
              { -2928, 10, -4 },
              { -934, 10, -3 },
              { 14547, 10, -4 },
              { -644, 10, -3 },
              { -10272, 10, -4 },
              { 13616, 10, -4 },
              { -815, 10, -3 },
              { 1207, 10, -4 },
              { 13977, 10, -4 },
              { 17387, 10, -4 },
              { -11435, 10, -4 },
              { -21648, 10, -4 },
              { 1067, 10, -4 },
              { 12207, 10, -4 },
              { -26517, 10, -4 },
              { -21807, 10, -4 },
              { -3903, 10, -4 },
              { -15461, 10, -4 },
              { -20098, 10, -4 },
              { -7044, 10, -4 },
              { 11657, 10, -4 },
              { 17834, 10, -4 },
              { 11779, 10, -4 },
              { -1678, 10, -4 },
              { -354, 10, -3 },
              { 11959, 10, -4 },
              { -5267, 10, -4 },
              { 594, 10, -4 },
              { -18356, 10, -4 },
              { 24318, 10, -4 },
              { -7815, 10, -4 },
              { 1727, 10, -3 },
              { -19936, 10, -4 },
              { 22543, 10, -4 },
              { -10919, 10, -4 },
              { 477, 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 "017AC39B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1092098, 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 { 55825, 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 {
                  "10653451 467 15093649078360611846",
                  "10721379 63 16329845184620990775",
                  "1100329 8 18337105640839615838",
                  "11513181 2 17554890975222154975",
                  "12553582 1 16969718689334102004",
                  "12788726 201 18123754411942830904",
                  "12978246 48 18124312701429202065",
                  "13122387 1 18123754149522207161",
                  "13140716 1 18411415155029610176",
                  "13583140 156 17824834343074855443",
                  "14117953 113 17331111703053460773",
                  "14251757 5 17398401204925262780",
                  "14725015 67 17835504299935950123",
                  "14931854 50 18267017439319361397",
                  "15264996 142 18050304569363871994",
                  "15322534 239 18266180723718309951",
                  "15351339 4 18265604558319421490",
                  "161222 619 17692002296416077289",
                  "17138139 8 17986935526703835461",
                  "17627616 140 18408039606565016171",
                  "20764821 26 18410294739320919609",
                  "21796203 349 17689753794804498224",
                  "22113638 7 18049717421616613474",
                  "24941158 1 15358239547209651688",
                  "3027735 51 18195528327426921033",
                  "3052486 1 18340753953680614296",
                  "338550 245 18335145331776919436",
                  "437795 70 18056789596929879454",
                  "4403749 210 16388429952231737810",
                  "45266715 3 17263533992281497941",
                  "463206 1 18413109441923000833",
                  "469060 322 17895757434444092629",
                  "50150288 127 17845393157561720273",
                  "6287921 2 17268357124395668143"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58163, 10, -2 },
                  { 983, 10, -2 },
                  { 676, 10, -2 },
                  { 134, 10, -2 },
                  { 36, 10, -2 },
                  { 94, 10, -2 },
                  { 1, 10, -2 },
                  { -31, 10, -1 },
                  { -116, 10, -2 },
                  { -172, 10, -2 },
                  { 1, 10, 0 },
                  { 103, 10, -2 },
                  { 22, 10, -2 },
                  { -313, 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 { 1241296, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3202, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              228,
              249,
              178,
              156,
              103,
              51,
              154,
              120,
              183,
              37,
              194,
              6,
              34,
              87,
              71,
              4,
              45,
              181,
              86,
              215,
              227,
              262,
              88,
              155,
              16,
              112,
              2,
              157,
              106,
              69,
              142,
              141,
              39,
              231,
              99,
              209,
              75,
              119,
              43,
              76,
              239,
              171,
              108,
              264,
              54,
              91,
              48,
              13,
              162,
              204,
              234,
              241,
              235,
              59,
              101,
              245,
              163,
              77,
              47,
              15,
              180,
              145,
              195,
              152,
              130,
              111,
              114,
              146,
              18,
              70,
              207,
              179,
              73,
              66,
              153,
              184,
              255,
              44,
              62,
              128,
              24,
              254,
              177,
              126,
              117,
              158,
              252,
              206,
              90,
              243,
              214,
              96,
              36,
              144,
              110,
              143,
              63,
              192,
              211,
              226,
              198,
              261,
              173,
              165,
              167,
              14,
              25,
              10,
              251,
              134,
              247,
              89,
              72,
              113,
              21,
              223,
              220,
              121,
              68,
              212,
              65,
              33,
              216,
              123,
              256,
              176,
              133,
              140,
              187,
              27,
              224,
              238,
              193,
              203,
              189,
              23,
              118,
              125,
              182,
              149,
              41,
              80,
              213,
              232,
              230,
              122,
              17,
              92,
              186,
              170,
              46,
              61,
              233,
              64,
              30,
              242,
              240,
              169,
              109,
              197,
              28,
              78,
              139,
              200,
              83,
              138,
              5,
              248,
              3,
              79,
              22,
              185,
              150,
              263,
              159,
              135,
              29,
              85,
              38,
              161,
              258,
              31,
              132,
              49,
              84,
              104,
              102,
              237,
              137,
              174,
              56,
              127,
              131,
              98,
              60,
              129,
              115,
              8,
              208,
              205,
              217,
              9,
              94,
              166,
              11,
              236,
              229,
              40,
              225,
              164,
              100,
              81,
              12,
              32,
              222,
              221,
              105,
              58,
              148,
              175,
              168,
              124,
              250,
              151,
              147,
              259,
              191,
              257,
              19,
              82,
              202,
              42,
              55,
              67,
              97,
              107,
              190,
              199,
              116,
              57,
              201,
              253,
              188,
              246,
              260,
              20,
              210,
              74,
              160,
              218,
              95,
              26,
              136,
              53,
              50,
              7,
              196,
              244,
              35,
              172,
              52,
              219,
              93
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.68",
          "10 0.27",
          "11 0.27",
          "12 0.1",
          "13 0.27",
          "14 -0.15",
          "15 -0.15",
          "16 0.1",
          "17 -0.15",
          "18 -0.15",
          "19 0.42",
          "2 -0.84",
          "20 0.37",
          "21 0.72",
          "22 -0.14",
          "23 0.41",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.16",
          "3 -0.81",
          "30 -0.15",
          "4 -0.6",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.4",
          "5 -0.87",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.4",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.62",
          "7 -0.62",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 82, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 cation",
          "1 3 cation",
          "1 4 donor",
          "1 5 donor",
          "4 4 6 7 21 cation",
          "6 12 14 15 16 17 18 rings",
          "6 2 3 8 9 10 11 rings",
          "6 22 24 25 27 28 30 rings",
          "6 6 7 21 23 26 29 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}