PC-Compounds ::= {
  {
    id {
      id cid 40469838
    },
    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
      },
      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
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22
      },
      aid2 {
        6,
        40,
        23,
        23,
        5,
        6,
        24,
        25,
        7,
        26,
        27,
        8,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        11,
        35,
        15,
        36,
        37,
        13,
        14,
        38,
        39,
        16,
        41,
        42,
        23,
        43,
        44,
        20,
        46,
        19,
        45,
        19,
        21,
        47,
        48,
        20,
        22,
        49,
        50,
        51,
        52,
        22,
        53,
        54
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 4,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 6,
        lbottom 31,
        right 10,
        rtop 11,
        rbottom 35,
        parity same,
        type planar
      },
      planar {
        left 15,
        ltop 11,
        lbottom 46,
        right 20,
        rtop 18,
        rbottom 52,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 13,
        lbottom 45,
        right 19,
        rtop 17,
        rbottom 51,
        parity same,
        type planar
      },
      planar {
        left 21,
        ltop 17,
        lbottom 53,
        right 22,
        rtop 18,
        rbottom 54,
        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
        },
        conformers {
          {
            x {
              { -34566, 10, -4 },
              { -21294, 10, -4 },
              { 254, 10, -4 },
              { -34225, 10, -4 },
              { -41946, 10, -4 },
              { -25761, 10, -4 },
              { -50308, 10, -4 },
              { -14844, 10, -4 },
              { -57566, 10, -4 },
              { -189, 10, -3 },
              { 3947, 10, -4 },
              { 10038, 10, -4 },
              { 13201, 10, -4 },
              { -4761, 10, -4 },
              { 14115, 10, -4 },
              { 27623, 10, -4 },
              { 34862, 10, -4 },
              { 34474, 10, -4 },
              { 37278, 10, -4 },
              { 27049, 10, -4 },
              { 46793, 10, -4 },
              { 46629, 10, -4 },
              { -9103, 10, -4 },
              { -27715, 10, -4 },
              { -41437, 10, -4 },
              { -4853, 10, -3 },
              { -34922, 10, -4 },
              { -2146, 10, -3 },
              { -57641, 10, -4 },
              { -43848, 10, -4 },
              { -17942, 10, -4 },
              { -5047, 10, -3 },
              { -63494, 10, -4 },
              { -64343, 10, -4 },
              { 4773, 10, -4 },
              { 8349, 10, -4 },
              { -3617, 10, -4 },
              { 16143, 10, -4 },
              { 1283, 10, -3 },
              { -41077, 10, -4 },
              { 10294, 10, -4 },
              { 7099, 10, -4 },
              { -10713, 10, -4 },
              { -7715, 10, -4 },
              { 30265, 10, -4 },
              { 10424, 10, -4 },
              { 33442, 10, -4 },
              { 25675, 10, -4 },
              { 28201, 10, -4 },
              { 37974, 10, -4 },
              { 47372, 10, -4 },
              { 32818, 10, -4 },
              { 56034, 10, -4 },
              { 55707, 10, -4 }
            },
            y {
              { -32091, 10, -4 },
              { 21004, 10, -4 },
              { 26503, 10, -4 },
              { -9415, 10, -4 },
              { -3774, 10, -4 },
              { -21742, 10, -4 },
              { 8369, 10, -4 },
              { -20339, 10, -4 },
              { 14366, 10, -4 },
              { -17571, 10, -4 },
              { -15348, 10, -4 },
              { 23041, 10, -4 },
              { 21312, 10, -4 },
              { 20824, 10, -4 },
              { -25859, 10, -4 },
              { 24243, 10, -4 },
              { 445, 10, -4 },
              { -11062, 10, -4 },
              { 14935, 10, -4 },
              { -24058, 10, -4 },
              { -5834, 10, -4 },
              { -10972, 10, -4 },
              { 23021, 10, -4 },
              { -1682, 10, -4 },
              { -12161, 10, -4 },
              { -11462, 10, -4 },
              { -842, 10, -4 },
              { -25607, 10, -4 },
              { 5471, 10, -4 },
              { 16023, 10, -4 },
              { -21442, 10, -4 },
              { 17692, 10, -4 },
              { 2302, 10, -3 },
              { 7066, 10, -4 },
              { -16688, 10, -4 },
              { -5392, 10, -4 },
              { -15256, 10, -4 },
              { 16269, 10, -4 },
              { 33207, 10, -4 },
              { -33696, 10, -4 },
              { 11323, 10, -4 },
              { 28285, 10, -4 },
              { 27722, 10, -4 },
              { 10716, 10, -4 },
              { 3452, 10, -3 },
              { -3611, 10, -3 },
              { -4769, 10, -4 },
              { -114, 10, -3 },
              { -2279, 10, -4 },
              { -10089, 10, -4 },
              { 1803, 10, -3 },
              { -32993, 10, -4 },
              { -6344, 10, -4 },
              { -15501, 10, -4 }
            },
            z {
              { -3952, 10, -4 },
              { 20568, 10, -4 },
              { 25774, 10, -4 },
              { 4069, 10, -4 },
              { -7889, 10, -4 },
              { 537, 10, -4 },
              { -3836, 10, -4 },
              { -9738, 10, -4 },
              { -15772, 10, -4 },
              { -7586, 10, -4 },
              { 6084, 10, -4 },
              { 46, 10, -3 },
              { -14421, 10, -4 },
              { 3483, 10, -4 },
              { 9481, 10, -4 },
              { -17347, 10, -4 },
              { -14155, 10, -4 },
              { 13614, 10, -4 },
              { -17226, 10, -4 },
              { 12587, 10, -4 },
              { -757, 10, -3 },
              { 4823, 10, -4 },
              { 18011, 10, -4 },
              { 8246, 10, -4 },
              { 11871, 10, -4 },
              { -12103, 10, -4 },
              { -15781, 10, -4 },
              { 9838, 10, -4 },
              { 3778, 10, -4 },
              { 62, 10, -3 },
              { -20123, 10, -4 },
              { -23415, 10, -4 },
              { -12646, 10, -4 },
              { -20314, 10, -4 },
              { -16132, 10, -4 },
              { 6238, 10, -4 },
              { 13981, 10, -4 },
              { 6511, 10, -4 },
              { 3541, 10, -4 },
              { 3091, 10, -4 },
              { -17854, 10, -4 },
              { -20301, 10, -4 },
              { -264, 10, -3 },
              { 542, 10, -4 },
              { -19691, 10, -4 },
              { 9549, 10, -4 },
              { -23714, 10, -4 },
              { -857, 10, -3 },
              { 12123, 10, -4 },
              { 2398, 10, -3 },
              { -19845, 10, -4 },
              { 14953, 10, -4 },
              { -13279, 10, -4 },
              { 8729, 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 "0269854E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 17976, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35575, 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 {
                  "12035759 4 18409457976712670224",
                  "12788726 201 18131080298525046545",
                  "1361 2 16461347350464795692",
                  "13947920 75 18199769002452886620",
                  "14117953 113 17471569928155489277",
                  "14251757 17 18056485186406060725",
                  "14464042 87 18341050722566165778",
                  "15297060 5 17773603702163000930",
                  "15322687 12 18114172030551401557",
                  "15420108 30 17690856562086646624",
                  "23557571 272 17917149390919244426",
                  "2803657 2 18187093871189125798",
                  "445580 8 18055948478486229131"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 1012, 10, -2 },
                  { 407, 10, -2 },
                  { 202, 10, -2 },
                  { 67, 10, -1 },
                  { 8, 10, -2 },
                  { 89, 10, -2 },
                  { 18, 10, -2 },
                  { -411, 10, -2 },
                  { 6, 10, -2 },
                  { 53, 10, -2 },
                  { -32, 10, -2 },
                  { -16, 10, -1 },
                  { -213, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 86367, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2787, 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,
              41,
              83,
              72,
              23,
              22,
              58,
              69,
              4,
              39,
              5,
              71,
              67,
              66,
              44,
              10,
              7,
              56,
              1,
              9,
              79,
              53,
              75,
              52,
              59,
              78,
              8,
              65,
              42,
              68,
              64,
              36,
              17,
              55,
              13,
              20,
              18,
              19,
              61,
              48,
              63,
              25,
              60,
              85,
              28,
              62,
              35,
              82,
              30,
              54,
              86,
              21,
              76,
              16,
              46,
              14,
              33,
              77,
              57,
              40,
              47,
              38,
              12,
              51,
              34,
              26,
              80,
              50,
              29,
              3,
              70,
              74,
              15,
              6,
              45,
              11,
              37,
              43,
              49,
              32,
              84,
              81,
              24,
              31,
              27,
              73
            }
          }
        }
      }
    },
    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 -0.68",
          "10 -0.29",
          "11 0.28",
          "13 0.14",
          "14 -0.11",
          "15 -0.29",
          "16 -0.29",
          "17 0.28",
          "18 0.28",
          "19 -0.29",
          "2 -0.9",
          "20 -0.29",
          "21 -0.29",
          "22 -0.29",
          "23 0.91",
          "3 -0.9",
          "31 0.15",
          "35 0.15",
          "40 0.4",
          "45 0.15",
          "46 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.42",
          "8 -0.29"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 14, 10, 0 }
      },
      {
        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 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 9 hydrophobe",
          "3 2 3 23 anion",
          "4 12 13 14 16 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}