PC-Compounds ::= {
  {
    id {
      id cid 61510393
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        12,
        16,
        50,
        12,
        14,
        41,
        5,
        6,
        22,
        23,
        7,
        24,
        25,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        40,
        15,
        17,
        16,
        18,
        19,
        42,
        20,
        43,
        21,
        44,
        45,
        46,
        47,
        21,
        48,
        49
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 2,
        top 15,
        bottom 19,
        below 42,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 32862, 10, -4 },
              { -446, 10, -3 },
              { 16442, 10, -4 },
              { -17418, 10, -4 },
              { -27247, 10, -4 },
              { -6711, 10, -4 },
              { -37502, 10, -4 },
              { 2889, 10, -4 },
              { -47429, 10, -4 },
              { 11524, 10, -4 },
              { -58116, 10, -4 },
              { 21643, 10, -4 },
              { -67694, 10, -4 },
              { 23003, 10, -4 },
              { 16408, 10, -4 },
              { 2233, 10, -4 },
              { 36238, 10, -4 },
              { 23048, 10, -4 },
              { 1123, 10, -4 },
              { 42879, 10, -4 },
              { 36284, 10, -4 },
              { -12711, 10, -4 },
              { -23023, 10, -4 },
              { -21728, 10, -4 },
              { -3242, 10, -3 },
              { -96, 10, -3 },
              { -11797, 10, -4 },
              { -32267, 10, -4 },
              { -43047, 10, -4 },
              { 9436, 10, -4 },
              { -2926, 10, -4 },
              { -52323, 10, -4 },
              { -41906, 10, -4 },
              { 5264, 10, -4 },
              { 17226, 10, -4 },
              { -63782, 10, -4 },
              { -5333, 10, -3 },
              { -7287, 10, -3 },
              { -62362, 10, -4 },
              { -75242, 10, -4 },
              { 7002, 10, -4 },
              { -3451, 10, -4 },
              { 42074, 10, -4 },
              { 18212, 10, -4 },
              { 5779, 10, -4 },
              { -9394, 10, -4 },
              { 5901, 10, -4 },
              { 5319, 10, -3 },
              { 41468, 10, -4 },
              { -1367, 10, -3 }
            },
            y {
              { 24452, 10, -4 },
              { -27653, 10, -4 },
              { 8047, 10, -4 },
              { 21063, 10, -4 },
              { 12191, 10, -4 },
              { 27467, 10, -4 },
              { 5856, 10, -4 },
              { 37301, 10, -4 },
              { -3367, 10, -4 },
              { 31198, 10, -4 },
              { -9106, 10, -4 },
              { 20923, 10, -4 },
              { -18257, 10, -4 },
              { -3888, 10, -4 },
              { -16166, 10, -4 },
              { -17135, 10, -4 },
              { -3263, 10, -4 },
              { -27822, 10, -4 },
              { -19724, 10, -4 },
              { -14918, 10, -4 },
              { -27198, 10, -4 },
              { 15142, 10, -4 },
              { 29039, 10, -4 },
              { 4297, 10, -4 },
              { 18141, 10, -4 },
              { 19579, 10, -4 },
              { 32938, 10, -4 },
              { 121, 10, -4 },
              { 13808, 10, -4 },
              { 41608, 10, -4 },
              { 45579, 10, -4 },
              { 2213, 10, -4 },
              { -11587, 10, -4 },
              { 26861, 10, -4 },
              { 39228, 10, -4 },
              { -94, 10, -3 },
              { -14728, 10, -4 },
              { -12842, 10, -4 },
              { -26707, 10, -4 },
              { -22243, 10, -4 },
              { 7055, 10, -4 },
              { -8188, 10, -4 },
              { 5799, 10, -4 },
              { -37542, 10, -4 },
              { -29268, 10, -4 },
              { -20393, 10, -4 },
              { -11772, 10, -4 },
              { -1445, 10, -3 },
              { -36275, 10, -4 },
              { -27875, 10, -4 }
            },
            z {
              { 676, 10, -4 },
              { -1517, 10, -4 },
              { 419, 10, -3 },
              { 4, 10, -4 },
              { -7675, 10, -4 },
              { -8861, 10, -4 },
              { 1763, 10, -4 },
              { -2049, 10, -4 },
              { -5381, 10, -4 },
              { 9015, 10, -4 },
              { 3931, 10, -4 },
              { 4209, 10, -4 },
              { -3539, 10, -4 },
              { 352, 10, -4 },
              { 885, 10, -4 },
              { 5515, 10, -4 },
              { -4007, 10, -4 },
              { -294, 10, -3 },
              { 2056, 10, -3 },
              { -7832, 10, -4 },
              { -7299, 10, -4 },
              { 791, 10, -3 },
              { 5041, 10, -4 },
              { -12914, 10, -4 },
              { -15293, 10, -4 },
              { -13852, 10, -4 },
              { -16909, 10, -4 },
              { 9516, 10, -4 },
              { 69, 10, -2 },
              { -9726, 10, -4 },
              { 2182, 10, -4 },
              { -13461, 10, -4 },
              { -10103, 10, -4 },
              { 16893, 10, -4 },
              { 13859, 10, -4 },
              { 855, 10, -3 },
              { 12033, 10, -4 },
              { -11521, 10, -4 },
              { -801, 10, -3 },
              { 3312, 10, -4 },
              { 7713, 10, -4 },
              { 2871, 10, -4 },
              { -4702, 10, -4 },
              { -2495, 10, -4 },
              { 23271, 10, -4 },
              { 23552, 10, -4 },
              { 26369, 10, -4 },
              { -11217, 10, -4 },
              { -10246, 10, -4 },
              { 16, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03AA92F900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 365504, 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 { 30446, 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 {
                  "10316853 100 18043816596730978747",
                  "10366900 7 17967257473034123803",
                  "108634 29 18187653513232116170",
                  "114674 6 18334289911803901577",
                  "12553582 1 17906442230370722169",
                  "12596599 1 17701274524526622729",
                  "12778500 126 17632591431212689025",
                  "13402501 40 18261392307972615881",
                  "13533116 47 18271807990877299073",
                  "13989917 61 18194686093506142591",
                  "14787075 74 18260557688199671630",
                  "14863182 85 18264771132927817260",
                  "17909252 39 17985269578105195390",
                  "20645477 70 18189045559952636421",
                  "20715895 44 12793436754423589174",
                  "21197605 99 17759525860899173307",
                  "221357 26 18410295774698421991",
                  "221490 88 18339079289569820909",
                  "23379529 103 17408813120368330102",
                  "2871803 45 18189894227761532021",
                  "3421961 26 18413387652993500685",
                  "5309563 4 18411981334840343797",
                  "6443956 14 18408602552862540389",
                  "6786 2 16695792323867614928"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41545, 10, -2 },
                  { 1057, 10, -2 },
                  { 473, 10, -2 },
                  { 105, 10, -2 },
                  { 1988, 10, -2 },
                  { 274, 10, -2 },
                  { -37, 10, -2 },
                  { -811, 10, -2 },
                  { 227, 10, -2 },
                  { -231, 10, -2 },
                  { -3, 10, -2 },
                  { -12, 10, -2 },
                  { -29, 10, -2 },
                  { 93, 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 { 817183, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2488, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              35,
              58,
              52,
              54,
              72,
              20,
              62,
              88,
              10,
              37,
              9,
              7,
              32,
              34,
              83,
              12,
              86,
              14,
              38,
              46,
              74,
              53,
              39,
              55,
              82,
              79,
              73,
              60,
              15,
              69,
              87,
              71,
              78,
              63,
              47,
              75,
              41,
              31,
              18,
              80,
              21,
              56,
              65,
              48,
              85,
              30,
              76,
              28,
              67,
              25,
              57,
              27,
              6,
              16,
              77,
              50,
              36,
              61,
              23,
              40,
              70,
              19,
              42,
              33,
              84,
              81,
              5,
              22,
              49,
              59,
              64,
              44,
              4,
              45,
              3,
              2,
              43,
              51,
              26,
              13,
              29,
              24,
              66,
              11,
              17,
              68,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.57",
          "10 0.06",
          "12 0.57",
          "14 0.12",
          "15 -0.14",
          "16 0.42",
          "17 -0.15",
          "18 -0.15",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "3 -0.55",
          "41 0.37",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "49 0.15",
          "50 0.4"
        }
      },
      {
        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 { 11, 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 {
          "6",
          "1 1 acceptor",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 donor",
          "6 14 15 17 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}