PC-Compounds ::= {
  {
    id {
      id cid 6480061
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17
      },
      aid2 {
        5,
        6,
        7,
        15,
        12,
        15,
        13,
        16,
        14,
        27,
        29,
        30,
        16,
        19,
        18,
        19,
        18,
        31,
        32,
        19,
        33,
        34,
        13,
        14,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        17,
        18,
        28
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 14,
        below 20,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 42867, 10, -4 },
              { 26214, 10, -4 },
              { -9814, 10, -4 },
              { 24733, 10, -4 },
              { 54235, 10, -4 },
              { 4494, 10, -3 },
              { 43033, 10, -4 },
              { -2018, 10, -3 },
              { -44163, 10, -4 },
              { -57225, 10, -4 },
              { -30933, 10, -4 },
              { 14178, 10, -4 },
              { 234, 10, -3 },
              { 13316, 10, -4 },
              { 27714, 10, -4 },
              { -21375, 10, -4 },
              { -33454, 10, -4 },
              { -44625, 10, -4 },
              { -31801, 10, -4 },
              { 1469, 10, -3 },
              { 234, 10, -3 },
              { 2772, 10, -4 },
              { 13301, 10, -4 },
              { 4396, 10, -4 },
              { 20075, 10, -4 },
              { 28196, 10, -4 },
              { 3261, 10, -3 },
              { -34028, 10, -4 },
              { 63594, 10, -4 },
              { 52602, 10, -4 },
              { -65384, 10, -4 },
              { -58281, 10, -4 },
              { -21869, 10, -4 },
              { -39385, 10, -4 }
            },
            y {
              { 12098, 10, -4 },
              { -6946, 10, -4 },
              { -11405, 10, -4 },
              { -34442, 10, -4 },
              { 1616, 10, -4 },
              { 24587, 10, -4 },
              { 15585, 10, -4 },
              { 8731, 10, -4 },
              { 10661, 10, -4 },
              { -8176, 10, -4 },
              { 28982, 10, -4 },
              { -1392, 10, -3 },
              { -4587, 10, -4 },
              { -26263, 10, -4 },
              { 4728, 10, -4 },
              { -4159, 10, -4 },
              { -10261, 10, -4 },
              { -2287, 10, -4 },
              { 15458, 10, -4 },
              { -17168, 10, -4 },
              { -903, 10, -4 },
              { 3976, 10, -4 },
              { -23581, 10, -4 },
              { -32215, 10, -4 },
              { 1227, 10, -3 },
              { 2262, 10, -4 },
              { -29052, 10, -4 },
              { -20644, 10, -4 },
              { 3392, 10, -4 },
              { 30557, 10, -4 },
              { -2287, 10, -4 },
              { -18149, 10, -4 },
              { 33037, 10, -4 },
              { 34449, 10, -4 }
            },
            z {
              { 763, 10, -4 },
              { -1393, 10, -4 },
              { 2563, 10, -4 },
              { -4644, 10, -4 },
              { 547, 10, -3 },
              { 1081, 10, -3 },
              { -13822, 10, -4 },
              { -242, 10, -3 },
              { -1087, 10, -4 },
              { 5362, 10, -4 },
              { -7401, 10, -4 },
              { 1903, 10, -4 },
              { -359, 10, -4 },
              { -6978, 10, -4 },
              { 6516, 10, -4 },
              { 1384, 10, -4 },
              { 4094, 10, -4 },
              { 2676, 10, -4 },
              { -3439, 10, -4 },
              { 12375, 10, -4 },
              { -10703, 10, -4 },
              { 6423, 10, -4 },
              { -17596, 10, -4 },
              { -4831, 10, -4 },
              { 4592, 10, -4 },
              { 17164, 10, -4 },
              { -651, 10, -3 },
              { 7135, 10, -4 },
              { 313, 10, -3 },
              { 9447, 10, -4 },
              { 4243, 10, -4 },
              { 3966, 10, -4 },
              { -9279, 10, -4 },
              { -8307, 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 "0062E0BD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 280959, 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 { 60938, 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 {
                  "10608611 8 18265613191446240327",
                  "10670039 82 18114758070386670068",
                  "11405975 8 18121782729737682203",
                  "12596602 18 16298669494065770552",
                  "12730499 353 18342185487249038978",
                  "12769317 202 18201710756793076112",
                  "13081056 2 18412826906268319728",
                  "13955234 65 18341616975645623194",
                  "14123255 52 18342171206893807414",
                  "15961568 22 17895201016819852860",
                  "18222031 100 12468631725501036082",
                  "20510252 161 18337955585177029505",
                  "20645477 56 18261675857703438389",
                  "20645477 70 17845942827239301326",
                  "21065198 57 18193556653991678039",
                  "21524375 3 18410575119614037906",
                  "21652331 79 18408884066045134921",
                  "23402539 116 18114175393495314075",
                  "23557571 272 17894351042780924213",
                  "23559900 14 18124308307546088107",
                  "245318 6 16881060007499977868",
                  "449060 50 18411139130171017703",
                  "4921388 177 15410602744446552813",
                  "5104073 3 18262806151435594259",
                  "5281201 14 18270124500223617174",
                  "621550 34 18410575076474311519",
                  "7808743 9 17978507860930835904",
                  "81539 233 18411700980739671750",
                  "9709674 26 18335708200273771835"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33972, 10, -2 },
                  { 1194, 10, -2 },
                  { 292, 10, -2 },
                  { 85, 10, -2 },
                  { 6, 10, -2 },
                  { 72, 10, -2 },
                  { 7, 10, -2 },
                  { -515, 10, -2 },
                  { -137, 10, -2 },
                  { 179, 10, -2 },
                  { 68, 10, -2 },
                  { 55, 10, -2 },
                  { -22, 10, -2 },
                  { 119, 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 { 672166, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2034, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              36,
              40,
              57,
              37,
              30,
              39,
              34,
              24,
              47,
              5,
              28,
              23,
              12,
              44,
              58,
              52,
              46,
              32,
              6,
              41,
              10,
              2,
              3,
              49,
              48,
              50,
              29,
              56,
              4,
              13,
              7,
              55,
              35,
              31,
              20,
              51,
              22,
              19,
              17,
              45,
              11,
              33,
              8,
              25,
              18,
              16,
              27,
              26,
              53,
              38,
              21,
              54,
              42,
              15,
              14,
              43,
              9
            }
          }
        }
      }
    },
    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 1.24",
          "10 -0.9",
          "11 -0.9",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.39",
          "17 -0.15",
          "18 0.41",
          "19 0.72",
          "2 -0.56",
          "27 0.4",
          "28 0.15",
          "29 0.5",
          "3 -0.36",
          "30 0.5",
          "31 0.4",
          "32 0.4",
          "33 0.4",
          "34 0.4",
          "4 -0.68",
          "5 -0.77",
          "6 -0.77",
          "7 -0.7",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 { 7, 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 {
          "12",
          "1 10 cation",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "4 1 5 6 7 anion",
          "4 8 9 11 19 cation",
          "6 8 9 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}