PC-Compounds ::= {
  {
    id {
      id cid 5283204
    },
    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,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        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,
        12,
        31,
        11,
        32,
        13,
        33,
        34,
        15,
        35,
        14,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        41,
        18,
        42,
        43,
        19,
        44,
        45,
        46,
        47,
        20,
        48,
        21,
        49,
        50,
        22,
        51,
        52,
        23,
        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,
        double,
        single,
        single,
        single,
        single,
        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 11,
        rbottom 32,
        parity same,
        type planar
      },
      planar {
        left 9,
        ltop 7,
        lbottom 31,
        right 12,
        rtop 15,
        rbottom 35,
        parity same,
        type planar
      },
      planar {
        left 17,
        ltop 15,
        lbottom 44,
        right 19,
        rtop 20,
        rbottom 48,
        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 {
              { 6765, 10, -4 },
              { 30505, 10, -4 },
              { 36874, 10, -4 },
              { -7416, 10, -4 },
              { -628, 10, -4 },
              { -11565, 10, -4 },
              { -968, 10, -4 },
              { -26482, 10, -4 },
              { -8683, 10, -4 },
              { -34318, 10, -4 },
              { -29241, 10, -4 },
              { -3145, 10, -4 },
              { -36206, 10, -4 },
              { -30883, 10, -4 },
              { 11468, 10, -4 },
              { -38305, 10, -4 },
              { 13756, 10, -4 },
              { -33353, 10, -4 },
              { 19196, 10, -4 },
              { 23674, 10, -4 },
              { 38563, 10, -4 },
              { 43593, 10, -4 },
              { 36798, 10, -4 },
              { -1307, 10, -3 },
              { 965, 10, -4 },
              { -6952, 10, -4 },
              { -7474, 10, -4 },
              { 9293, 10, -4 },
              { -552, 10, -3 },
              { -31034, 10, -4 },
              { -19348, 10, -4 },
              { -44962, 10, -4 },
              { -18454, 10, -4 },
              { -31108, 10, -4 },
              { -9561, 10, -4 },
              { -34955, 10, -4 },
              { -46991, 10, -4 },
              { -3206, 10, -3 },
              { -20154, 10, -4 },
              { 16206, 10, -4 },
              { 16553, 10, -4 },
              { -49057, 10, -4 },
              { -36949, 10, -4 },
              { 10923, 10, -4 },
              { -34895, 10, -4 },
              { -22679, 10, -4 },
              { -3877, 10, -3 },
              { 20666, 10, -4 },
              { 17498, 10, -4 },
              { 2185, 10, -3 },
              { 44495, 10, -4 },
              { 4053, 10, -3 },
              { 54369, 10, -4 },
              { 42015, 10, -4 },
              { 26047, 10, -4 }
            },
            y {
              { 25335, 10, -4 },
              { 209, 10, -2 },
              { 13606, 10, -4 },
              { 26512, 10, -4 },
              { 13128, 10, -4 },
              { 32593, 10, -4 },
              { 4649, 10, -4 },
              { 33916, 10, -4 },
              { -815, 10, -3 },
              { 24235, 10, -4 },
              { 10791, 10, -4 },
              { -19838, 10, -4 },
              { -818, 10, -4 },
              { -14543, 10, -4 },
              { -21587, 10, -4 },
              { -25816, 10, -4 },
              { -318, 10, -2 },
              { -39478, 10, -4 },
              { -28971, 10, -4 },
              { -15233, 10, -4 },
              { -12724, 10, -4 },
              { 991, 10, -4 },
              { 12302, 10, -4 },
              { 29996, 10, -4 },
              { 7545, 10, -4 },
              { 27556, 10, -4 },
              { 42782, 10, -4 },
              { 2736, 10, -4 },
              { 10266, 10, -4 },
              { 43349, 10, -4 },
              { -7816, 10, -4 },
              { 26159, 10, -4 },
              { 9666, 10, -4 },
              { 9878, 10, -4 },
              { -28611, 10, -4 },
              { 342, 10, -4 },
              { -35, 10, -3 },
              { -15696, 10, -4 },
              { -15177, 10, -4 },
              { -25499, 10, -4 },
              { -12171, 10, -4 },
              { -25076, 10, -4 },
              { -24854, 10, -4 },
              { -42084, 10, -4 },
              { -40884, 10, -4 },
              { -40665, 10, -4 },
              { -4739, 10, -3 },
              { -37032, 10, -4 },
              { -7421, 10, -4 },
              { -14287, 10, -4 },
              { -2041, 10, -3 },
              { -13916, 10, -4 },
              { 1901, 10, -4 },
              { 2151, 10, -4 },
              { 28158, 10, -4 }
            },
            z {
              { 12078, 10, -4 },
              { -14555, 10, -4 },
              { 6007, 10, -4 },
              { 10354, 10, -4 },
              { 10726, 10, -4 },
              { -2495, 10, -4 },
              { 23084, 10, -4 },
              { -4382, 10, -4 },
              { 21589, 10, -4 },
              { -9352, 10, -4 },
              { -13695, 10, -4 },
              { 18029, 10, -4 },
              { -6524, 10, -4 },
              { -10764, 10, -4 },
              { 15091, 10, -4 },
              { -358, 10, -3 },
              { 4336, 10, -4 },
              { -8057, 10, -4 },
              { -7595, 10, -4 },
              { -11673, 10, -4 },
              { -8992, 10, -4 },
              { -13465, 10, -4 },
              { -6165, 10, -4 },
              { 18894, 10, -4 },
              { 1611, 10, -4 },
              { -11075, 10, -4 },
              { -2863, 10, -4 },
              { 26423, 10, -4 },
              { 31348, 10, -4 },
              { -1478, 10, -4 },
              { 23647, 10, -4 },
              { -10418, 10, -4 },
              { -12439, 10, -4 },
              { -24472, 10, -4 },
              { 17605, 10, -4 },
              { 4314, 10, -4 },
              { -8508, 10, -4 },
              { -21608, 10, -4 },
              { -861, 10, -3 },
              { 24192, 10, -4 },
              { 13011, 10, -4 },
              { -5584, 10, -4 },
              { 7255, 10, -4 },
              { 645, 10, -3 },
              { -18802, 10, -4 },
              { -593, 10, -3 },
              { -278, 10, -3 },
              { -14732, 10, -4 },
              { -7162, 10, -4 },
              { -22461, 10, -4 },
              { -14109, 10, -4 },
              { 1742, 10, -4 },
              { -1171, 10, -3 },
              { -24251, 10, -4 },
              { -9688, 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 "00509D8400000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 133968, 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 {
                  "10838868 49 17541895053104251112",
                  "12054548 360 18341324570013703407",
                  "12467345 10 18122060901446666428",
                  "13383661 66 17556893474038887334",
                  "14251757 17 18130217272001397488",
                  "14251757 5 18341331081405566311",
                  "17977149 70 17980755257775145855",
                  "19930381 70 17906169908116538591",
                  "20429585 67 18334872618791435857",
                  "20600515 1 17406233695963869275",
                  "21304303 94 18194382434648178485",
                  "22907989 373 17753079307839113716",
                  "238 59 18046359543470921656",
                  "463206 1 18268149760455946904",
                  "574716 61 17976261231418810109"
                }
              },
              {
                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 },
                  { 762, 10, -2 },
                  { 532, 10, -2 },
                  { 201, 10, -2 },
                  { 262, 10, -2 },
                  { 117, 10, -2 },
                  { -102, 10, -2 },
                  { 14, 10, -2 },
                  { 509, 10, -2 },
                  { -357, 10, -2 },
                  { 55, 10, -2 },
                  { 27, 10, -2 },
                  { 2, 10, -1 },
                  { -41, 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 { 870608, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2785, 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 {
              4,
              46,
              22,
              69,
              80,
              6,
              40,
              36,
              68,
              64,
              62,
              12,
              79,
              66,
              25,
              34,
              47,
              31,
              92,
              83,
              76,
              42,
              55,
              10,
              37,
              3,
              65,
              19,
              97,
              27,
              48,
              93,
              71,
              43,
              56,
              75,
              5,
              18,
              72,
              82,
              60,
              32,
              41,
              35,
              24,
              81,
              45,
              28,
              21,
              61,
              84,
              98,
              100,
              16,
              58,
              7,
              11,
              33,
              89,
              86,
              17,
              88,
              94,
              26,
              78,
              57,
              53,
              90,
              95,
              1,
              91,
              54,
              29,
              51,
              15,
              77,
              73,
              70,
              99,
              50,
              20,
              39,
              49,
              52,
              85,
              67,
              87,
              9,
              30,
              8,
              38,
              74,
              14,
              63,
              23,
              96,
              44,
              59,
              13,
              2
            }
          }
        }
      }
    },
    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 0.14",
          "12 -0.29",
          "15 0.28",
          "17 -0.29",
          "19 -0.29",
          "2 -0.65",
          "20 0.14",
          "22 0.06",
          "23 0.66",
          "24 0.1",
          "25 0.1",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "35 0.15",
          "4 -0.05",
          "44 0.15",
          "48 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 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 19 20 21 22 hydrophobe",
          "5 10 11 13 14 16 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}