PC-Compounds ::= {
  {
    id {
      id cid 4672474
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        9,
        10,
        12,
        14,
        12,
        18,
        21,
        16,
        10,
        16,
        28,
        8,
        9,
        11,
        10,
        12,
        13,
        22,
        23,
        24,
        25,
        26,
        27,
        15,
        29,
        30,
        17,
        31,
        32,
        18,
        33,
        34,
        35,
        19,
        20,
        36,
        21,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -16965, 10, -4 },
              { -3883, 10, -4 },
              { -23361, 10, -4 },
              { 29621, 10, -4 },
              { 9287, 10, -4 },
              { 37, 10, -2 },
              { -32704, 10, -4 },
              { -19537, 10, -4 },
              { -32783, 10, -4 },
              { -996, 10, -3 },
              { -44968, 10, -4 },
              { -16061, 10, -4 },
              { -44343, 10, -4 },
              { 111, 10, -4 },
              { 13729, 10, -4 },
              { 12714, 10, -4 },
              { 18594, 10, -4 },
              { 26977, 10, -4 },
              { 379, 10, -2 },
              { 48745, 10, -4 },
              { 43186, 10, -4 },
              { -46818, 10, -4 },
              { -53857, 10, -4 },
              { -44, 10, -1 },
              { -49521, 10, -4 },
              { -51482, 10, -4 },
              { -41458, 10, -4 },
              { 7687, 10, -4 },
              { -7271, 10, -4 },
              { 686, 10, -4 },
              { 13205, 10, -4 },
              { 2099, 10, -3 },
              { 11669, 10, -4 },
              { 28398, 10, -4 },
              { 19554, 10, -4 },
              { 38382, 10, -4 },
              { 59295, 10, -4 },
              { 47291, 10, -4 }
            },
            y {
              { -2319, 10, -3 },
              { 19483, 10, -4 },
              { 23762, 10, -4 },
              { -1498, 10, -4 },
              { -29776, 10, -4 },
              { -7301, 10, -4 },
              { -3006, 10, -4 },
              { 1897, 10, -4 },
              { -16635, 10, -4 },
              { -7781, 10, -4 },
              { 533, 10, -3 },
              { 15955, 10, -4 },
              { -25692, 10, -4 },
              { 32997, 10, -4 },
              { 35011, 10, -4 },
              { -18126, 10, -4 },
              { 49323, 10, -4 },
              { -14485, 10, -4 },
              { -22253, 10, -4 },
              { -13257, 10, -4 },
              { -759, 10, -4 },
              { 8587, 10, -4 },
              { -63, 10, -4 },
              { 14204, 10, -4 },
              { -23374, 10, -4 },
              { -24531, 10, -4 },
              { -36251, 10, -4 },
              { 1938, 10, -4 },
              { 39635, 10, -4 },
              { 35223, 10, -4 },
              { 32291, 10, -4 },
              { 28141, 10, -4 },
              { 56315, 10, -4 },
              { 5048, 10, -3 },
              { 52112, 10, -4 },
              { -32966, 10, -4 },
              { -15589, 10, -4 },
              { 9149, 10, -4 }
            },
            z {
              { 2237, 10, -4 },
              { 1724, 10, -4 },
              { -9583, 10, -4 },
              { -2287, 10, -4 },
              { 1978, 10, -4 },
              { -1068, 10, -4 },
              { 9, 10, -4 },
              { -1326, 10, -4 },
              { 2013, 10, -4 },
              { -353, 10, -4 },
              { -647, 10, -4 },
              { -3563, 10, -4 },
              { 3872, 10, -4 },
              { -94, 10, -4 },
              { 6373, 10, -4 },
              { 1, 10, -2 },
              { 4954, 10, -4 },
              { -627, 10, -4 },
              { 125, 10, -4 },
              { -1198, 10, -4 },
              { -2638, 10, -4 },
              { -10937, 10, -4 },
              { 2773, 10, -4 },
              { 5697, 10, -4 },
              { 1324, 10, -3 },
              { -4354, 10, -4 },
              { 4211, 10, -4 },
              { -2558, 10, -4 },
              { 456, 10, -3 },
              { -10813, 10, -4 },
              { 16984, 10, -4 },
              { 1864, 10, -4 },
              { 9745, 10, -4 },
              { 9678, 10, -4 },
              { -5588, 10, -4 },
              { 1443, 10, -4 },
              { -1111, 10, -4 },
              { -3941, 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 "00474BDA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 364781, 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 { 35522, 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 {
                  "10498660 4 18266177219468108060",
                  "1100329 8 18339931428873419257",
                  "11680986 33 17830178257427796163",
                  "12403259 226 18335699459640453302",
                  "12788726 201 18045503019322466274",
                  "13140716 1 18338527455703580515",
                  "13402501 40 18267862964394532456",
                  "13540713 4 18116143558496326383",
                  "138480 1 14520029713595611880",
                  "14022349 108 18051705622381839347",
                  "14142880 1 17986398784951713777",
                  "14787075 74 18114751541561593002",
                  "14790565 3 17691691086848714201",
                  "15006816 218 17979352289480468032",
                  "15196674 1 18408888442580016206",
                  "15927050 60 17693382556495681654",
                  "19591789 44 18337954618308247149",
                  "19930381 70 18266456688489590464",
                  "20510252 161 18122907521326580435",
                  "21029758 11 18339355267494768981",
                  "21141583 151 18410858724662139378",
                  "21304253 13 18270405984318082017",
                  "21339142 51 18336824191627129053",
                  "22182313 1 17971455541788820853",
                  "2297311 6 18340502079492238334",
                  "23352939 185 18342465875719921059",
                  "23366157 5 18043528532556900501",
                  "23402539 116 18412539890641866343",
                  "23419403 2 18116693287822791815",
                  "23557571 272 18198911305509495878",
                  "23558518 356 17472427542914239106",
                  "23559900 14 18410848888849304497",
                  "34934 24 18336543807788993287",
                  "352729 6 17472128480478812037",
                  "43471831 8 17690562313602436277",
                  "5104073 3 18408886209197244010",
                  "532947 4 18123465244157369285",
                  "7364860 26 18124034786885356081"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40756, 10, -2 },
                  { 839, 10, -2 },
                  { 525, 10, -2 },
                  { 69, 10, -2 },
                  { 118, 10, -2 },
                  { 7, 10, 0 },
                  { 0, 10, 0 },
                  { -526, 10, -2 },
                  { -8, 10, -2 },
                  { 319, 10, -2 },
                  { 84, 10, -2 },
                  { -7, 10, -2 },
                  { 17, 10, -2 },
                  { 101, 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 { 850114, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2341, 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,
              22,
              55,
              73,
              36,
              3,
              15,
              44,
              57,
              62,
              76,
              86,
              71,
              58,
              12,
              30,
              61,
              91,
              59,
              13,
              21,
              67,
              47,
              69,
              19,
              33,
              32,
              88,
              16,
              8,
              53,
              25,
              81,
              49,
              40,
              46,
              66,
              43,
              23,
              10,
              26,
              83,
              74,
              89,
              18,
              14,
              28,
              5,
              35,
              38,
              2,
              80,
              4,
              20,
              75,
              77,
              54,
              85,
              65,
              50,
              29,
              64,
              51,
              72,
              84,
              48,
              42,
              68,
              41,
              17,
              7,
              70,
              90,
              37,
              79,
              9,
              11,
              31,
              39,
              45,
              6,
              82,
              56,
              52,
              87,
              63,
              78,
              60,
              24,
              34,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.08",
          "10 0.1",
          "11 0.18",
          "12 0.81",
          "13 0.18",
          "14 0.28",
          "16 0.71",
          "18 0.05",
          "19 -0.15",
          "2 -0.43",
          "20 -0.15",
          "21 -0.01",
          "28 0.37",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.28",
          "5 -0.57",
          "6 -0.49",
          "7 -0.18",
          "8 -0.09",
          "9 -0.14"
        }
      },
      {
        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 {
          "7",
          "1 17 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "5 1 7 8 9 10 rings",
          "5 4 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}