PC-Compounds ::= {
  {
    id {
      id cid 7303054
    },
    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
      },
      element {
        br,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        20,
        19,
        21,
        10,
        18,
        24,
        6,
        10,
        11,
        9,
        22,
        9,
        10,
        12,
        16,
        15,
        25,
        26,
        13,
        27,
        14,
        17,
        18,
        28,
        22,
        29,
        30,
        31,
        32,
        33,
        20,
        34,
        19,
        20,
        23,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 10,
        right 12,
        rtop 27,
        rbottom 13,
        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
        },
        conformers {
          {
            x {
              { 2927, 10, -3 },
              { 43466, 10, -4 },
              { -11687, 10, -4 },
              { 34523, 10, -4 },
              { -33805, 10, -4 },
              { -40212, 10, -4 },
              { -42932, 10, -4 },
              { -17732, 10, -4 },
              { -30949, 10, -4 },
              { -20016, 10, -4 },
              { -40825, 10, -4 },
              { -6021, 10, -4 },
              { 7001, 10, -4 },
              { 14656, 10, -4 },
              { -52023, 10, -4 },
              { -33448, 10, -4 },
              { 11258, 10, -4 },
              { 26957, 10, -4 },
              { 31406, 10, -4 },
              { 23557, 10, -4 },
              { 54895, 10, -4 },
              { -46932, 10, -4 },
              { 67185, 10, -4 },
              { 32406, 10, -4 },
              { -33704, 10, -4 },
              { -44987, 10, -4 },
              { -5479, 10, -4 },
              { 11231, 10, -4 },
              { -59464, 10, -4 },
              { -57193, 10, -4 },
              { -27665, 10, -4 },
              { -30509, 10, -4 },
              { -44069, 10, -4 },
              { 5087, 10, -4 },
              { 56056, 10, -4 },
              { 53748, 10, -4 },
              { 76175, 10, -4 },
              { 66177, 10, -4 },
              { 68458, 10, -4 },
              { 34604, 10, -4 },
              { 39184, 10, -4 },
              { 22106, 10, -4 }
            },
            y {
              { 26114, 10, -4 },
              { 815, 10, -3 },
              { 4196, 10, -4 },
              { -15532, 10, -4 },
              { -333, 10, -3 },
              { -11595, 10, -4 },
              { 312, 10, -2 },
              { -10797, 10, -4 },
              { -16071, 10, -4 },
              { -2159, 10, -4 },
              { 3516, 10, -4 },
              { -13107, 10, -4 },
              { -7464, 10, -4 },
              { -14226, 10, -4 },
              { 12416, 10, -4 },
              { -25347, 10, -4 },
              { 4455, 10, -4 },
              { -89, 10, -2 },
              { 3105, 10, -4 },
              { 9782, 10, -4 },
              { 4107, 10, -4 },
              { 22912, 10, -4 },
              { 10828, 10, -4 },
              { -12254, 10, -4 },
              { 9428, 10, -4 },
              { -4149, 10, -4 },
              { -19674, 10, -4 },
              { -2359, 10, -3 },
              { 6391, 10, -4 },
              { 17051, 10, -4 },
              { -34524, 10, -4 },
              { -20552, 10, -4 },
              { -27898, 10, -4 },
              { 9611, 10, -4 },
              { -6775, 10, -4 },
              { 6881, 10, -4 },
              { 789, 10, -3 },
              { 21722, 10, -4 },
              { 8175, 10, -4 },
              { -1687, 10, -4 },
              { -18329, 10, -4 },
              { -14512, 10, -4 }
            },
            z {
              { -17745, 10, -4 },
              { 3311, 10, -4 },
              { 11429, 10, -4 },
              { 14128, 10, -4 },
              { 7142, 10, -4 },
              { -1961, 10, -4 },
              { -356, 10, -3 },
              { -6454, 10, -4 },
              { -10009, 10, -4 },
              { 5265, 10, -4 },
              { 17714, 10, -4 },
              { -12338, 10, -4 },
              { -826, 10, -3 },
              { 1079, 10, -4 },
              { 12456, 10, -4 },
              { -21402, 10, -4 },
              { -13859, 10, -4 },
              { 494, 10, -3 },
              { -598, 10, -4 },
              { -9997, 10, -4 },
              { -4186, 10, -4 },
              { 3507, 10, -4 },
              { 1554, 10, -4 },
              { 27845, 10, -4 },
              { 23589, 10, -4 },
              { 24348, 10, -4 },
              { -20988, 10, -4 },
              { 5415, 10, -4 },
              { 7115, 10, -4 },
              { 20935, 10, -4 },
              { -20036, 10, -4 },
              { -30778, 10, -4 },
              { -21908, 10, -4 },
              { -21183, 10, -4 },
              { -3564, 10, -4 },
              { -14721, 10, -4 },
              { -3936, 10, -4 },
              { 111, 10, -3 },
              { 12101, 10, -4 },
              { 29666, 10, -4 },
              { 33904, 10, -4 },
              { 30781, 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 "006F6F8E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 784069, 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 { 40604, 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 17489880335932122753",
                  "11545043 162 16988563554272383358",
                  "12236239 1 18412826919158587358",
                  "12403259 415 16271923861104229602",
                  "12670546 177 13038899998072783689",
                  "12892183 10 17459492059818892953",
                  "12969540 114 16343696604605670509",
                  "13140716 1 17461980100203364942",
                  "13583140 156 17748827410717750877",
                  "14294032 229 18131634457666603085",
                  "14386348 63 15647046079722001834",
                  "14739800 52 17626946731668824400",
                  "14957384 54 18131627906886629712",
                  "15238133 3 17822591420763307780",
                  "15475509 8 18263663831046414292",
                  "173720 79 18341887447485242151",
                  "1813 80 13335038079289863731",
                  "20511986 3 18335695027144806081",
                  "20715895 44 17978511936807463425",
                  "20739085 24 18041565724492819310",
                  "21756936 100 18046932625173209804",
                  "23402539 116 17417813980466781676",
                  "23557571 272 16916791833151980839",
                  "23559900 14 17274834519156808478",
                  "23569914 2 16840739644941836088",
                  "341906 21 17847054489202554259",
                  "633830 44 18116452503418964822",
                  "7495541 125 15553886740782251390",
                  "7615 1 18339917212225396095",
                  "7808743 9 17846506927995641929"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4673, 10, -1 },
                  { 1273, 10, -2 },
                  { 262, 10, -2 },
                  { 198, 10, -2 },
                  { 451, 10, -2 },
                  { 145, 10, -2 },
                  { 47, 10, -2 },
                  { 579, 10, -2 },
                  { 321, 10, -2 },
                  { -212, 10, -2 },
                  { -91, 10, -2 },
                  { -12, 10, -2 },
                  { -71, 10, -2 },
                  { -331, 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 { 964088, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2742, 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 {
              2,
              25,
              30,
              4,
              7,
              19,
              17,
              24,
              28,
              10,
              22,
              5,
              26,
              12,
              15,
              16,
              23,
              6,
              9,
              14,
              27,
              29,
              11,
              8,
              18,
              20,
              3,
              13,
              21,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.11",
          "10 0.62",
          "11 0.3",
          "12 -0.18",
          "13 0.03",
          "14 -0.15",
          "15 0.2",
          "16 0.06",
          "17 -0.15",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 0.11",
          "21 0.28",
          "22 0.36",
          "24 0.28",
          "27 0.15",
          "28 0.15",
          "3 -0.57",
          "34 0.15",
          "4 -0.36",
          "5 -0.3",
          "6 -0.51",
          "7 -0.56",
          "8 0.03",
          "9 0.37"
        }
      },
      {
        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 { 62, 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 {
          "8",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 5 6 8 9 10 rings",
          "6 13 14 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}