PC-Compounds ::= {
  {
    id {
      id cid 53394641
    },
    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
      },
      isotope {
        {
          aid 40,
          value 2
        },
        {
          aid 41,
          value 2
        },
        {
          aid 42,
          value 2
        },
        {
          aid 43,
          value 2
        },
        {
          aid 44,
          value 2
        },
        {
          aid 45,
          value 2
        },
        {
          aid 48,
          value 2
        },
        {
          aid 49,
          value 2
        },
        {
          aid 52,
          value 2
        },
        {
          aid 53,
          value 2
        },
        {
          aid 54,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        4,
        5,
        23,
        55,
        23,
        5,
        6,
        24,
        7,
        25,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        11,
        31,
        12,
        32,
        13,
        33,
        14,
        34,
        35,
        18,
        36,
        37,
        20,
        38,
        39,
        16,
        17,
        40,
        41,
        19,
        44,
        45,
        21,
        42,
        43,
        19,
        46,
        47,
        23,
        50,
        51,
        22,
        48,
        49,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 7,
        below 25,
        parity any,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 6,
        lbottom 30,
        right 10,
        rtop 12,
        rbottom 32,
        parity any,
        type planar
      },
      planar {
        left 9,
        ltop 7,
        lbottom 31,
        right 11,
        rtop 13,
        rbottom 33,
        parity any,
        type planar
      },
      planar {
        left 18,
        ltop 13,
        lbottom 46,
        right 19,
        rtop 16,
        rbottom 47,
        parity any,
        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 {
              { -17205, 10, -4 },
              { 38001, 10, -4 },
              { 52395, 10, -4 },
              { -14108, 10, -4 },
              { -6144, 10, -4 },
              { -8856, 10, -4 },
              { -8595, 10, -4 },
              { -1208, 10, -4 },
              { -3257, 10, -4 },
              { 11807, 10, -4 },
              { -10288, 10, -4 },
              { 19312, 10, -4 },
              { -4929, 10, -4 },
              { 31714, 10, -4 },
              { -17521, 10, -4 },
              { -13926, 10, -4 },
              { -27447, 10, -4 },
              { -11804, 10, -4 },
              { -7013, 10, -4 },
              { 28728, 10, -4 },
              { -30505, 10, -4 },
              { -40116, 10, -4 },
              { 40966, 10, -4 },
              { -21056, 10, -4 },
              { 3873, 10, -4 },
              { -1734, 10, -3 },
              { -2646, 10, -4 },
              { -3849, 10, -4 },
              { -19335, 10, -4 },
              { -6793, 10, -4 },
              { 7511, 10, -4 },
              { 17395, 10, -4 },
              { -21036, 10, -4 },
              { 22491, 10, -4 },
              { 12757, 10, -4 },
              { 5908, 10, -4 },
              { -648, 10, -3 },
              { 36817, 10, -4 },
              { 38795, 10, -4 },
              { -21813, 10, -4 },
              { -8371, 10, -4 },
              { -23365, 10, -4 },
              { -36726, 10, -4 },
              { -22995, 10, -4 },
              { -7221, 10, -4 },
              { -21295, 10, -4 },
              { 2439, 10, -4 },
              { -34926, 10, -4 },
              { -21249, 10, -4 },
              { 21854, 10, -4 },
              { 23992, 10, -4 },
              { -35889, 10, -4 },
              { -42198, 10, -4 },
              { -4962, 10, -3 },
              { 4605, 10, -3 }
            },
            y {
              { 37024, 10, -4 },
              { -13114, 10, -4 },
              { -6296, 10, -4 },
              { 25705, 10, -4 },
              { 28877, 10, -4 },
              { 2931, 10, -3 },
              { 21305, 10, -4 },
              { 18345, 10, -4 },
              { 7264, 10, -4 },
              { 19082, 10, -4 },
              { -408, 10, -3 },
              { 8159, 10, -4 },
              { -181, 10, -2 },
              { 332, 10, -3 },
              { -28988, 10, -4 },
              { -36941, 10, -4 },
              { -17633, 10, -4 },
              { -26576, 10, -4 },
              { -28581, 10, -4 },
              { -2522, 10, -4 },
              { -9794, 10, -4 },
              { 1679, 10, -4 },
              { -7445, 10, -4 },
              { 17422, 10, -4 },
              { 32829, 10, -4 },
              { 31999, 10, -4 },
              { 38344, 10, -4 },
              { 26755, 10, -4 },
              { 21144, 10, -4 },
              { 9375, 10, -4 },
              { 641, 10, -3 },
              { 28078, 10, -4 },
              { -3168, 10, -4 },
              { 11958, 10, -4 },
              { -418, 10, -4 },
              { -18066, 10, -4 },
              { -22586, 10, -4 },
              { -4248, 10, -4 },
              { 11645, 10, -4 },
              { -3587, 10, -3 },
              { -24876, 10, -4 },
              { -10729, 10, -4 },
              { -21767, 10, -4 },
              { -41559, 10, -4 },
              { -45155, 10, -4 },
              { -31046, 10, -4 },
              { -24035, 10, -4 },
              { -16492, 10, -4 },
              { -5846, 10, -4 },
              { -10985, 10, -4 },
              { 5042, 10, -4 },
              { 8747, 10, -4 },
              { 712, 10, -3 },
              { -2015, 10, -4 },
              { -16176, 10, -4 }
            },
            z {
              { -11408, 10, -4 },
              { -13329, 10, -4 },
              { 2869, 10, -4 },
              { -3178, 10, -4 },
              { -155, 10, -2 },
              { 10195, 10, -4 },
              { -28197, 10, -4 },
              { 17197, 10, -4 },
              { -28155, 10, -4 },
              { 20346, 10, -4 },
              { -2957, 10, -3 },
              { 27381, 10, -4 },
              { -29526, 10, -4 },
              { 19759, 10, -4 },
              { 16098, 10, -4 },
              { 3505, 10, -4 },
              { 13397, 10, -4 },
              { -19238, 10, -4 },
              { -687, 10, -3 },
              { 5951, 10, -4 },
              { 26163, 10, -4 },
              { 23481, 10, -4 },
              { -1369, 10, -4 },
              { -3174, 10, -4 },
              { -1454, 10, -3 },
              { 16614, 10, -4 },
              { 9567, 10, -4 },
              { -36445, 10, -4 },
              { -30467, 10, -4 },
              { 19688, 10, -4 },
              { -26776, 10, -4 },
              { 1789, 10, -3 },
              { -3109, 10, -3 },
              { 37165, 10, -4 },
              { 29339, 10, -4 },
              { -27814, 10, -4 },
              { -39406, 10, -4 },
              { 25853, 10, -4 },
              { 18708, 10, -4 },
              { 23484, 10, -4 },
              { 20554, 10, -4 },
              { 5925, 10, -4 },
              { 9264, 10, -4 },
              { -586, 10, -4 },
              { 6305, 10, -4 },
              { -22096, 10, -4 },
              { -401, 10, -3 },
              { 33633, 10, -4 },
              { 30487, 10, -4 },
              { 7039, 10, -4 },
              { -404, 10, -4 },
              { 16277, 10, -4 },
              { 32746, 10, -4 },
              { 195, 10, -2 },
              { -18027, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032EBCD100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 66801, 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 16084448113574141653",
                  "11244481 83 16522408170387984166",
                  "12156800 1 17389697127129072487",
                  "12717326 25 13541925507720174484",
                  "13615921 28 13027329128222138208",
                  "15003188 3 17252251821490372975",
                  "20600515 1 18193588685678144475",
                  "35225 105 18042665244093351383",
                  "5283178 26 18201453470897856635",
                  "539174 4 16909458279567956006"
                }
              },
              {
                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 },
                  { 593, 10, -2 },
                  { 478, 10, -2 },
                  { 417, 10, -2 },
                  { 631, 10, -2 },
                  { 135, 10, -2 },
                  { -164, 10, -2 },
                  { -429, 10, -2 },
                  { 456, 10, -2 },
                  { -232, 10, -2 },
                  { -15, 10, -1 },
                  { -196, 10, -2 },
                  { 76, 10, -2 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 867581, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2791, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              57,
              50,
              76,
              100,
              40,
              11,
              42,
              43,
              70,
              69,
              47,
              59,
              49,
              22,
              61,
              13,
              33,
              37,
              64,
              20,
              60,
              56,
              32,
              97,
              5,
              89,
              46,
              75,
              28,
              29,
              30,
              10,
              87,
              84,
              83,
              62,
              51,
              41,
              52,
              93,
              14,
              17,
              73,
              48,
              31,
              66,
              23,
              45,
              65,
              92,
              91,
              98,
              39,
              34,
              88,
              2,
              85,
              8,
              35,
              67,
              26,
              95,
              82,
              72,
              55,
              7,
              80,
              25,
              12,
              21,
              15,
              90,
              38,
              19,
              99,
              36,
              94,
              74,
              18,
              54,
              63,
              78,
              79,
              96,
              24,
              68,
              58,
              4,
              16,
              77,
              3,
              86,
              71,
              53,
              81,
              6,
              27,
              9,
              44
            }
          }
        }
      }
    },
    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",
          "11 -0.29",
          "12 0.14",
          "13 0.28",
          "16 0.14",
          "18 -0.29",
          "19 -0.29",
          "2 -0.65",
          "20 0.06",
          "23 0.66",
          "24 0.1",
          "25 0.1",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.05",
          "46 0.15",
          "47 0.15",
          "5 -0.05",
          "55 0.5",
          "6 0.23",
          "7 0.23",
          "8 -0.29",
          "9 -0.29"
        }
      },
      {
        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 2 acceptor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 10 12 14 20 hydrophobe",
          "5 15 16 17 19 21 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 3,
      bond-chiral-def 0,
      bond-chiral-undef 3,
      isotope-atom 11,
      covalent-unit 1,
      tautomers 1
    }
  }
}