PC-Compounds ::= {
  {
    id {
      id cid 5353269
    },
    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 32,
        rbottom 11,
        parity opposite,
        type planar
      },
      planar {
        left 9,
        ltop 7,
        lbottom 31,
        right 12,
        rtop 35,
        rbottom 15,
        parity opposite,
        type planar
      },
      planar {
        left 17,
        ltop 15,
        lbottom 44,
        right 19,
        rtop 48,
        rbottom 20,
        parity opposite,
        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 {
              { -5995, 10, -4 },
              { 40241, 10, -4 },
              { 37925, 10, -4 },
              { -28, 10, -4 },
              { -1327, 10, -3 },
              { 733, 10, -4 },
              { -14319, 10, -4 },
              { -2255, 10, -4 },
              { -12864, 10, -4 },
              { -12648, 10, -4 },
              { -15493, 10, -4 },
              { -2976, 10, -4 },
              { -28783, 10, -4 },
              { -29285, 10, -4 },
              { -1476, 10, -4 },
              { -42807, 10, -4 },
              { 11176, 10, -4 },
              { -4352, 10, -3 },
              { 12202, 10, -4 },
              { 24871, 10, -4 },
              { 29185, 10, -4 },
              { 32323, 10, -4 },
              { 37065, 10, -4 },
              { 8714, 10, -4 },
              { -22315, 10, -4 },
              { -5934, 10, -4 },
              { 10861, 10, -4 },
              { -24137, 10, -4 },
              { -6934, 10, -4 },
              { 4609, 10, -4 },
              { -20339, 10, -4 },
              { -19508, 10, -4 },
              { -15766, 10, -4 },
              { -7381, 10, -4 },
              { 4481, 10, -4 },
              { -30378, 10, -4 },
              { -37011, 10, -4 },
              { -27609, 10, -4 },
              { -21254, 10, -4 },
              { -1341, 10, -4 },
              { -10104, 10, -4 },
              { -50872, 10, -4 },
              { -44505, 10, -4 },
              { 1994, 10, -3 },
              { -42391, 10, -4 },
              { -35654, 10, -4 },
              { -5319, 10, -3 },
              { 3431, 10, -4 },
              { 33059, 10, -4 },
              { 23236, 10, -4 },
              { 38049, 10, -4 },
              { 21353, 10, -4 },
              { 40195, 10, -4 },
              { 23392, 10, -4 },
              { 43262, 10, -4 }
            },
            y {
              { 7752, 10, -4 },
              { 15079, 10, -4 },
              { 21022, 10, -4 },
              { 7955, 10, -4 },
              { 1335, 10, -4 },
              { 2138, 10, -3 },
              { -13561, 10, -4 },
              { 21727, 10, -4 },
              { -21031, 10, -4 },
              { 28245, 10, -4 },
              { 28634, 10, -4 },
              { -29735, 10, -4 },
              { 21966, 10, -4 },
              { 7121, 10, -4 },
              { -37099, 10, -4 },
              { 96, 10, -3 },
              { -33255, 10, -4 },
              { -13671, 10, -4 },
              { -227, 10, -2 },
              { -18828, 10, -4 },
              { -4396, 10, -4 },
              { -152, 10, -3 },
              { 1262, 10, -3 },
              { 183, 10, -3 },
              { 6036, 10, -4 },
              { 28346, 10, -4 },
              { 25334, 10, -4 },
              { -15971, 10, -4 },
              { -17179, 10, -4 },
              { 16314, 10, -4 },
              { -19056, 10, -4 },
              { 33676, 10, -4 },
              { 39125, 10, -4 },
              { 23878, 10, -4 },
              { -31712, 10, -4 },
              { 2305, 10, -3 },
              { 27273, 10, -4 },
              { 5855, 10, -4 },
              { 1739, 10, -4 },
              { -47883, 10, -4 },
              { -3532, 10, -3 },
              { 6462, 10, -4 },
              { 1783, 10, -4 },
              { -39385, 10, -4 },
              { -14778, 10, -4 },
              { -19504, 10, -4 },
              { -17932, 10, -4 },
              { -16559, 10, -4 },
              { -25631, 10, -4 },
              { -19911, 10, -4 },
              { -2187, 10, -4 },
              { 2488, 10, -4 },
              { -8311, 10, -4 },
              { -3024, 10, -4 },
              { 24315, 10, -4 }
            },
            z {
              { -37484, 10, -4 },
              { -1014, 10, -3 },
              { 11674, 10, -4 },
              { -24453, 10, -4 },
              { -26931, 10, -4 },
              { -18248, 10, -4 },
              { -28247, 10, -4 },
              { -3457, 10, -4 },
              { -15298, 10, -4 },
              { 1961, 10, -4 },
              { 16698, 10, -4 },
              { -12766, 10, -4 },
              { 20387, 10, -4 },
              { 1664, 10, -3 },
              { 225, 10, -4 },
              { 20238, 10, -4 },
              { 7323, 10, -4 },
              { 16161, 10, -4 },
              { 15538, 10, -4 },
              { 226, 10, -2 },
              { 19719, 10, -4 },
              { 5046, 10, -4 },
              { 2813, 10, -4 },
              { -2271, 10, -3 },
              { -23311, 10, -4 },
              { -23502, 10, -4 },
              { -19709, 10, -4 },
              { -32498, 10, -4 },
              { -35521, 10, -4 },
              { 3006, 10, -4 },
              { -766, 10, -3 },
              { -449, 10, -3 },
              { 19878, 10, -4 },
              { 22349, 10, -4 },
              { -20432, 10, -4 },
              { 31185, 10, -4 },
              { 15428, 10, -4 },
              { 5883, 10, -4 },
              { 21821, 10, -4 },
              { -174, 10, -3 },
              { 677, 10, -3 },
              { 15251, 10, -4 },
              { 31035, 10, -4 },
              { 5367, 10, -4 },
              { 5331, 10, -4 },
              { 21056, 10, -4 },
              { 1901, 10, -3 },
              { 17444, 10, -4 },
              { 19962, 10, -4 },
              { 33389, 10, -4 },
              { 25806, 10, -4 },
              { 23169, 10, -4 },
              { 159, 10, -3 },
              { -1108, 10, -4 },
              { -1148, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0051AF3500000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 6263, 10, -3 }
              },
              {
                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 17845949488659425433",
                  "11244481 83 17265835931036948625",
                  "12156800 1 17614612328027266950",
                  "12539773 59 17981302797491437254",
                  "12788726 201 17629732755897771493",
                  "13615921 28 17264118953456962095",
                  "14114207 22 10741276036362176526",
                  "35225 105 17418364796778947561",
                  "445580 13 18410573964378436129",
                  "469060 322 17024860700752776618",
                  "4918855 1 18191607267336991326",
                  "81228 2 17130398329162014148"
                }
              },
              {
                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 },
                  { 637, 10, -2 },
                  { 46, 10, -1 },
                  { 372, 10, -2 },
                  { 26, 10, -2 },
                  { 187, 10, -2 },
                  { 279, 10, -2 },
                  { -219, 10, -2 },
                  { -604, 10, -2 },
                  { 5, 10, -1 },
                  { -46, 10, -2 },
                  { -168, 10, -2 },
                  { 14, 10, -2 },
                  { -136, 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 { 868596, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2789, 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 {
              2,
              46,
              88,
              73,
              32,
              64,
              28,
              63,
              9,
              71,
              38,
              21,
              10,
              39,
              54,
              62,
              69,
              90,
              72,
              1,
              100,
              74,
              51,
              94,
              34,
              12,
              99,
              97,
              14,
              75,
              30,
              26,
              47,
              77,
              27,
              85,
              89,
              48,
              55,
              92,
              76,
              25,
              11,
              40,
              59,
              79,
              68,
              58,
              29,
              13,
              52,
              3,
              86,
              36,
              81,
              41,
              33,
              15,
              45,
              4,
              49,
              87,
              24,
              93,
              57,
              66,
              80,
              44,
              65,
              50,
              91,
              95,
              61,
              70,
              78,
              17,
              60,
              96,
              82,
              6,
              23,
              8,
              83,
              67,
              20,
              19,
              84,
              37,
              18,
              56,
              98,
              35,
              5,
              43,
              31,
              22,
              42,
              7,
              53,
              16
            }
          }
        }
      }
    },
    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
    }
  }
}