PC-Compounds ::= {
  {
    id {
      id cid 25320772
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        4,
        5,
        23,
        55,
        23,
        5,
        6,
        24,
        7,
        25,
        8,
        26,
        27,
        10,
        28,
        29,
        9,
        30,
        31,
        11,
        32,
        33,
        12,
        34,
        13,
        35,
        36,
        14,
        37,
        38,
        39,
        40,
        15,
        41,
        42,
        16,
        43,
        17,
        44,
        20,
        45,
        46,
        19,
        21,
        47,
        48,
        22,
        49,
        50,
        21,
        51,
        52,
        23,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 7,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 10,
        ltop 7,
        lbottom 34,
        right 12,
        rtop 14,
        rbottom 37,
        parity same,
        type planar
      },
      planar {
        left 15,
        ltop 14,
        lbottom 43,
        right 16,
        rtop 17,
        rbottom 44,
        parity same,
        type planar
      },
      planar {
        left 20,
        ltop 17,
        lbottom 51,
        right 21,
        rtop 18,
        rbottom 52,
        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,
          54,
          55
        },
        conformers {
          {
            x {
              { 6147, 10, -4 },
              { -22183, 10, -4 },
              { -29755, 10, -4 },
              { 13064, 10, -4 },
              { 1579, 10, -4 },
              { 26993, 10, -4 },
              { -12045, 10, -4 },
              { 36362, 10, -4 },
              { 3753, 10, -3 },
              { -23368, 10, -4 },
              { 46566, 10, -4 },
              { -28916, 10, -4 },
              { 47458, 10, -4 },
              { -24505, 10, -4 },
              { -19562, 10, -4 },
              { -14581, 10, -4 },
              { -13323, 10, -4 },
              { 1633, 10, -4 },
              { -5002, 10, -4 },
              { 98, 10, -3 },
              { 7659, 10, -4 },
              { -10841, 10, -4 },
              { -21892, 10, -4 },
              { 11627, 10, -4 },
              { 3416, 10, -4 },
              { 27353, 10, -4 },
              { 30835, 10, -4 },
              { -12922, 10, -4 },
              { -13125, 10, -4 },
              { 3269, 10, -3 },
              { 46295, 10, -4 },
              { 41493, 10, -4 },
              { 27661, 10, -4 },
              { -27195, 10, -4 },
              { 56605, 10, -4 },
              { 42698, 10, -4 },
              { -37148, 10, -4 },
              { 53842, 10, -4 },
              { 37612, 10, -4 },
              { 51744, 10, -4 },
              { -3326, 10, -3 },
              { -16808, 10, -4 },
              { -20106, 10, -4 },
              { -11351, 10, -4 },
              { -18717, 10, -4 },
              { -18423, 10, -4 },
              { 9721, 10, -4 },
              { -5235, 10, -4 },
              { -12936, 10, -4 },
              { 2393, 10, -4 },
              { 6128, 10, -4 },
              { 17941, 10, -4 },
              { -14922, 10, -4 },
              { -2845, 10, -4 },
              { -29378, 10, -4 }
            },
            y {
              { -21391, 10, -4 },
              { 17775, 10, -4 },
              { 19257, 10, -4 },
              { -18599, 10, -4 },
              { -28251, 10, -4 },
              { -23636, 10, -4 },
              { -23981, 10, -4 },
              { -15838, 10, -4 },
              { -1053, 10, -4 },
              { -30206, 10, -4 },
              { 6462, 10, -4 },
              { -24716, 10, -4 },
              { 21035, 10, -4 },
              { -11655, 10, -4 },
              { -13374, 10, -4 },
              { -3372, 10, -4 },
              { 10788, 10, -4 },
              { 18884, 10, -4 },
              { 32212, 10, -4 },
              { 15319, 10, -4 },
              { 18931, 10, -4 },
              { 32726, 10, -4 },
              { 22679, 10, -4 },
              { -8992, 10, -4 },
              { -38876, 10, -4 },
              { -34232, 10, -4 },
              { -23014, 10, -4 },
              { -1307, 10, -3 },
              { -27151, 10, -4 },
              { -16752, 10, -4 },
              { -20476, 10, -4 },
              { -125, 10, -4 },
              { 3626, 10, -4 },
              { -39721, 10, -4 },
              { 2058, 10, -4 },
              { 5327, 10, -4 },
              { -29933, 10, -4 },
              { 26238, 10, -4 },
              { 2581, 10, -3 },
              { 22556, 10, -4 },
              { -5043, 10, -4 },
              { -6792, 10, -4 },
              { -2324, 10, -3 },
              { -5552, 10, -4 },
              { 17139, 10, -4 },
              { 12504, 10, -4 },
              { 17024, 10, -4 },
              { 10537, 10, -4 },
              { 34453, 10, -4 },
              { 4027, 10, -3 },
              { 15812, 10, -4 },
              { 2229, 10, -3 },
              { 42676, 10, -4 },
              { 30771, 10, -4 },
              { 11219, 10, -4 }
            },
            z {
              { -1181, 10, -4 },
              { 31272, 10, -4 },
              { 9896, 10, -4 },
              { 11058, 10, -4 },
              { 10548, 10, -4 },
              { 11324, 10, -4 },
              { 15118, 10, -4 },
              { 186, 10, -3 },
              { 558, 10, -3 },
              { 746, 10, -3 },
              { -4194, 10, -4 },
              { -3451, 10, -4 },
              { -86, 10, -3 },
              { -9386, 10, -4 },
              { -23452, 10, -4 },
              { -30879, 10, -4 },
              { -26065, 10, -4 },
              { -124, 10, -3 },
              { 244, 10, -3 },
              { -26048, 10, -4 },
              { -14988, 10, -4 },
              { 16552, 10, -4 },
              { 18633, 10, -4 },
              { 15789, 10, -4 },
              { 11337, 10, -4 },
              { 8503, 10, -4 },
              { 21574, 10, -4 },
              { 15585, 10, -4 },
              { 25577, 10, -4 },
              { -8437, 10, -4 },
              { 216, 10, -3 },
              { 15764, 10, -4 },
              { 552, 10, -3 },
              { 11053, 10, -4 },
              { -4072, 10, -4 },
              { -14391, 10, -4 },
              { -8276, 10, -4 },
              { -8073, 10, -4 },
              { -105, 10, -3 },
              { 9102, 10, -4 },
              { -9443, 10, -4 },
              { -3449, 10, -4 },
              { -28003, 10, -4 },
              { -41031, 10, -4 },
              { -33221, 10, -4 },
              { -16573, 10, -4 },
              { 5922, 10, -4 },
              { 142, 10, -4 },
              { -4806, 10, -4 },
              { 1498, 10, -4 },
              { -35613, 10, -4 },
              { -15958, 10, -4 },
              { 18614, 10, -4 },
              { 23791, 10, -4 },
              { 32489, 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 "01825D440000001D"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 153192, 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 { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11112662 9 17699016084878075225",
                  "12156800 1 17765765404053744437",
                  "12539773 59 18054477293173436351",
                  "12788726 201 17844505756809497125",
                  "13402501 40 17679849677403193718",
                  "13615921 28 17911245227825363045",
                  "14123250 116 18341043009126603506",
                  "14251757 17 17679843067485285812",
                  "21795232 40 16899599010495049944",
                  "23419403 2 17832974319486028372",
                  "238 59 17247493903990442190",
                  "35225 105 17702656644875907593",
                  "3524813 1 17827343690280581030",
                  "469060 322 17168151173429633614",
                  "4742675 86 18409160048291171096",
                  "539174 4 16957081336481319003",
                  "6438718 38 17989211408314441090",
                  "6786 2 16413804674122163997"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 633, 10, -2 },
                  { 483, 10, -2 },
                  { 298, 10, -2 },
                  { 918, 10, -2 },
                  { 4, 10, -1 },
                  { -9, 10, -1 },
                  { -116, 10, -2 },
                  { -4, 10, -2 },
                  { -144, 10, -2 },
                  { 27, 10, -1 },
                  { -291, 10, -2 },
                  { 196, 10, -2 },
                  { -163, 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 { 873292, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2774, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              29,
              69,
              155,
              111,
              72,
              164,
              32,
              45,
              183,
              152,
              138,
              195,
              59,
              133,
              3,
              57,
              131,
              187,
              182,
              122,
              61,
              127,
              7,
              80,
              137,
              143,
              20,
              179,
              117,
              177,
              85,
              150,
              125,
              140,
              41,
              65,
              191,
              37,
              121,
              157,
              154,
              1,
              120,
              175,
              81,
              148,
              18,
              156,
              60,
              136,
              22,
              169,
              2,
              128,
              153,
              66,
              130,
              91,
              144,
              95,
              70,
              119,
              27,
              9,
              87,
              10,
              145,
              39,
              186,
              162,
              26,
              97,
              135,
              90,
              197,
              114,
              170,
              149,
              52,
              48,
              171,
              68,
              196,
              100,
              11,
              198,
              64,
              173,
              79,
              30,
              103,
              116,
              50,
              184,
              106,
              101,
              142,
              190,
              34,
              62,
              181,
              6,
              102,
              161,
              109,
              118,
              146,
              17,
              15,
              104,
              158,
              168,
              83,
              92,
              4,
              115,
              67,
              89,
              74,
              14,
              16,
              139,
              84,
              147,
              178,
              180,
              134,
              188,
              93,
              82,
              165,
              5,
              58,
              192,
              166,
              132,
              56,
              88,
              194,
              13,
              55,
              12,
              113,
              28,
              63,
              129,
              38,
              77,
              51,
              42,
              53,
              126,
              78,
              24,
              21,
              96,
              25,
              73,
              185,
              112,
              159,
              19,
              189,
              43,
              193,
              107,
              54,
              8,
              110,
              46,
              174,
              40,
              124,
              23,
              123,
              44,
              163,
              98,
              36,
              108,
              49,
              47,
              160,
              141,
              151,
              105,
              172,
              176,
              99,
              71,
              76,
              86,
              167,
              33,
              31,
              94,
              35,
              75
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.3",
          "10 -0.29",
          "12 -0.29",
          "14 0.28",
          "15 -0.29",
          "16 -0.29",
          "17 0.28",
          "18 0.14",
          "2 -0.65",
          "20 -0.29",
          "21 -0.29",
          "22 0.06",
          "23 0.66",
          "24 0.1",
          "25 0.1",
          "3 -0.57",
          "34 0.15",
          "37 0.15",
          "4 -0.05",
          "43 0.15",
          "44 0.15",
          "5 -0.05",
          "51 0.15",
          "52 0.15",
          "55 0.5",
          "6 0.09",
          "7 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 { 146, 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 {
          "7",
          "1 1 acceptor",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 18 19 21 22 hydrophobe",
          "4 6 8 9 11 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}