PC-Compounds ::= {
  {
    id {
      id cid 24427014
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        20,
        21,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        17,
        19,
        10,
        21,
        11,
        30,
        23,
        26,
        16,
        19,
        36,
        19,
        23,
        26,
        28,
        47,
        12,
        13,
        14,
        11,
        15,
        12,
        31,
        15,
        32,
        17,
        33,
        34,
        20,
        22,
        23,
        20,
        24,
        27,
        35,
        26,
        37,
        38,
        25,
        39,
        25,
        40,
        41,
        42,
        43,
        44,
        29,
        45,
        46,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 9,
        lbottom 33,
        right 17,
        rtop 1,
        rbottom 23,
        parity same,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 178, 10, -2 },
              { -46727, 10, -4 },
              { -33822, 10, -4 },
              { 26229, 10, -4 },
              { -72889, 10, -4 },
              { 4372, 10, -3 },
              { 37491, 10, -4 },
              { -7915, 10, -3 },
              { -11043, 10, -4 },
              { -34945, 10, -4 },
              { -28521, 10, -4 },
              { -1657, 10, -3 },
              { -17468, 10, -4 },
              { 1418, 10, -4 },
              { -29419, 10, -4 },
              { 57671, 10, -4 },
              { 13848, 10, -4 },
              { 79465, 10, -4 },
              { 34851, 10, -4 },
              { 65559, 10, -4 },
              { -55796, 10, -4 },
              { 63687, 10, -4 },
              { 26237, 10, -4 },
              { 85483, 10, -4 },
              { 77594, 10, -4 },
              { -70057, 10, -4 },
              { 87902, 10, -4 },
              { -93441, 10, -4 },
              { -99298, 10, -4 },
              { -29811, 10, -4 },
              { -1163, 10, -3 },
              { -13253, 10, -4 },
              { 141, 10, -4 },
              { -33942, 10, -4 },
              { 60876, 10, -4 },
              { 40089, 10, -4 },
              { -5526, 10, -3 },
              { -53759, 10, -4 },
              { 57978, 10, -4 },
              { 96306, 10, -4 },
              { 82283, 10, -4 },
              { 89631, 10, -4 },
              { 83079, 10, -4 },
              { 97595, 10, -4 },
              { -97855, 10, -4 },
              { -95503, 10, -4 },
              { -75728, 10, -4 },
              { -110146, 10, -4 },
              { -95072, 10, -4 },
              { -97232, 10, -4 },
              { -19003, 10, -4 },
              { -32666, 10, -4 },
              { -34906, 10, -4 }
            },
            y {
              { 1637, 10, -4 },
              { 9195, 10, -4 },
              { 9105, 10, -4 },
              { -33804, 10, -4 },
              { 13662, 10, -4 },
              { 7176, 10, -4 },
              { -1468, 10, -3 },
              { 2311, 10, -4 },
              { -11672, 10, -4 },
              { 233, 10, -3 },
              { 2318, 10, -4 },
              { -4682, 10, -4 },
              { -11659, 10, -4 },
              { -18972, 10, -4 },
              { -4659, 10, -4 },
              { 6154, 10, -4 },
              { -14189, 10, -4 },
              { 16381, 10, -4 },
              { -2541, 10, -4 },
              { 17409, 10, -4 },
              { 41, 10, -2 },
              { -613, 10, -3 },
              { -22155, 10, -4 },
              { 4097, 10, -4 },
              { -7158, 10, -4 },
              { 7338, 10, -4 },
              { 28413, 10, -4 },
              { 3975, 10, -4 },
              { -5992, 10, -4 },
              { 22694, 10, -4 },
              { -465, 10, -3 },
              { -17015, 10, -4 },
              { -2924, 10, -3 },
              { -4675, 10, -4 },
              { 26995, 10, -4 },
              { 16558, 10, -4 },
              { -6844, 10, -4 },
              { 8638, 10, -4 },
              { -15043, 10, -4 },
              { 3175, 10, -4 },
              { -16696, 10, -4 },
              { 3382, 10, -3 },
              { 35181, 10, -4 },
              { 25634, 10, -4 },
              { 2627, 10, -4 },
              { 14194, 10, -4 },
              { -2861, 10, -4 },
              { -4735, 10, -4 },
              { -4699, 10, -4 },
              { -16268, 10, -4 },
              { 23332, 10, -4 },
              { 28636, 10, -4 },
              { 26732, 10, -4 }
            },
            z {
              { -1643, 10, -4 },
              { -1006, 10, -4 },
              { 23685, 10, -4 },
              { 9301, 10, -4 },
              { 3498, 10, -4 },
              { -4699, 10, -4 },
              { 2603, 10, -4 },
              { -15815, 10, -4 },
              { 4047, 10, -4 },
              { 748, 10, -4 },
              { 1313, 10, -3 },
              { 14779, 10, -4 },
              { -8335, 10, -4 },
              { 5766, 10, -4 },
              { -9985, 10, -4 },
              { -5063, 10, -4 },
              { 3622, 10, -4 },
              { -305, 10, -3 },
              { -1149, 10, -4 },
              { -2689, 10, -4 },
              { -10552, 10, -4 },
              { -7796, 10, -4 },
              { 5558, 10, -4 },
              { -5785, 10, -4 },
              { -8158, 10, -4 },
              { -664, 10, -3 },
              { -525, 10, -4 },
              { -14481, 10, -4 },
              { -4694, 10, -4 },
              { 25327, 10, -4 },
              { 24473, 10, -4 },
              { -16809, 10, -4 },
              { 913, 10, -3 },
              { -19858, 10, -4 },
              { -568, 10, -4 },
              { -6104, 10, -4 },
              { -11307, 10, -4 },
              { -20319, 10, -4 },
              { -10173, 10, -4 },
              { -6139, 10, -4 },
              { -10399, 10, -4 },
              { -9883, 10, -4 },
              { 6609, 10, -4 },
              { 3753, 10, -4 },
              { -24404, 10, -4 },
              { -11126, 10, -4 },
              { -23862, 10, -4 },
              { -4001, 10, -4 },
              { 5323, 10, -4 },
              { -7868, 10, -4 },
              { 26941, 10, -4 },
              { 16589, 10, -4 },
              { 34118, 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 "0174BA0600000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 931484, 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 { 50792, 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 16950279598447838831",
                  "10076449 9 15195567914302737951",
                  "10670039 82 17418096472897190944",
                  "10674148 151 13902188184346293903",
                  "10904742 90 18410290319868644214",
                  "10930396 42 15285633326680864717",
                  "12013929 94 18409448129751184551",
                  "12838862 33 18261381274360277764",
                  "13668630 136 12247681569675239988",
                  "13673619 4 13183019613980496699",
                  "13782708 43 8430056209620804620",
                  "14117953 113 18040442083907567260",
                  "14344974 52 18342453793813308917",
                  "14428016 86 18334013882724474086",
                  "15064981 194 18199199566286490548",
                  "15183329 4 17489875934281584606",
                  "1577012 14 18129666288275191209",
                  "15840311 113 18334014987090180590",
                  "1754911 235 18411975859004929237",
                  "17899979 19 18334296474388160541",
                  "1818759 1 11672064163695698581",
                  "18335252 114 18410573981626864204",
                  "18643901 69 14405186175198728245",
                  "19301679 30 8141821503382396762",
                  "19315958 150 13695863705774472176",
                  "2026 5 13686031852115568476",
                  "20505436 4 18409441496876663774",
                  "20554085 129 15864068758844150273",
                  "21033648 29 17022911124913650858",
                  "21150785 3 17846779598273473863",
                  "21267235 1 10807939271371284886",
                  "21298829 104 18336833008831809261",
                  "246663 6 13758354483941600647",
                  "24771293 8 16660641818276172885",
                  "25269216 80 15841558470189385817",
                  "395649 100 17895755218848388883",
                  "439807 62 13254796850049260444",
                  "4516262 110 18408884036433914766",
                  "5080951 261 15430315897501877179",
                  "54039377 194 10592050167621091096",
                  "5937810 71 18264203626921612373",
                  "6058803 2 17483687702040911827",
                  "9953998 17 13840269221260842572",
                  "9961470 85 18122342651624063568",
                  "9980921 7 18260833751750029244"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58282, 10, -2 },
                  { 3115, 10, -2 },
                  { 23, 10, -1 },
                  { 151, 10, -2 },
                  { 1213, 10, -2 },
                  { 33, 10, -2 },
                  { 77, 10, -2 },
                  { -1592, 10, -2 },
                  { -1474, 10, -2 },
                  { -376, 10, -2 },
                  { 92, 10, -2 },
                  { 267, 10, -2 },
                  { -51, 10, -2 },
                  { -112, 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 { 1227569, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3287, 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 {
              5,
              116,
              81,
              22,
              78,
              128,
              19,
              34,
              11,
              110,
              121,
              53,
              57,
              68,
              132,
              96,
              62,
              61,
              124,
              137,
              112,
              59,
              66,
              120,
              136,
              108,
              141,
              71,
              64,
              106,
              39,
              70,
              103,
              49,
              129,
              138,
              54,
              28,
              40,
              100,
              117,
              86,
              134,
              115,
              140,
              55,
              16,
              63,
              24,
              126,
              72,
              95,
              7,
              105,
              111,
              113,
              20,
              60,
              18,
              87,
              88,
              90,
              27,
              15,
              51,
              107,
              109,
              47,
              56,
              89,
              73,
              91,
              94,
              48,
              58,
              130,
              23,
              114,
              46,
              118,
              135,
              98,
              10,
              50,
              76,
              38,
              85,
              101,
              99,
              82,
              123,
              131,
              17,
              104,
              119,
              65,
              6,
              92,
              14,
              12,
              52,
              139,
              69,
              30,
              122,
              93,
              26,
              75,
              67,
              84,
              133,
              32,
              2,
              83,
              36,
              1,
              29,
              79,
              8,
              37,
              127,
              45,
              77,
              142,
              33,
              74,
              21,
              97,
              80,
              35,
              102,
              43,
              42,
              9,
              44,
              4,
              125,
              31,
              13,
              41,
              3,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.24",
          "10 0.08",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.18",
          "15 -0.15",
          "16 0.1",
          "17 0.12",
          "18 -0.14",
          "19 0.64",
          "2 -0.36",
          "20 -0.15",
          "21 0.34",
          "22 -0.15",
          "23 0.77",
          "24 -0.15",
          "25 -0.15",
          "26 0.57",
          "27 0.14",
          "28 0.3",
          "3 -0.36",
          "30 0.28",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.4",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "47 0.37",
          "5 -0.57",
          "6 -0.55",
          "7 -0.66",
          "8 -0.73",
          "9 0.03"
        }
      },
      {
        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 { 92, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "5 1 7 17 19 23 rings",
          "6 16 18 20 22 24 25 rings",
          "6 9 10 11 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 6
    }
  }
}