PC-Compounds ::= {
  {
    id {
      id cid 9568679
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        14,
        17,
        18,
        15,
        16,
        19,
        14,
        19,
        20,
        7,
        8,
        21,
        22,
        9,
        23,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        12,
        29,
        30,
        12,
        13,
        14,
        20,
        17,
        31,
        32,
        18,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        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,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 14,
        right 19,
        rtop 3,
        rbottom 39,
        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
        },
        conformers {
          {
            x {
              { -11353, 10, -4 },
              { 58745, 10, -4 },
              { 31403, 10, -4 },
              { 10843, 10, -4 },
              { -1446, 10, -4 },
              { -52902, 10, -4 },
              { -43402, 10, -4 },
              { -46076, 10, -4 },
              { -35602, 10, -4 },
              { -38922, 10, -4 },
              { -24481, 10, -4 },
              { -2614, 10, -3 },
              { -10733, 10, -4 },
              { -2572, 10, -4 },
              { 39991, 10, -4 },
              { 38267, 10, -4 },
              { 51852, 10, -4 },
              { 502, 10, -2 },
              { 17926, 10, -4 },
              { -5597, 10, -4 },
              { -5919, 10, -3 },
              { -59705, 10, -4 },
              { -36545, 10, -4 },
              { -4949, 10, -3 },
              { -53871, 10, -4 },
              { -39174, 10, -4 },
              { -31649, 10, -4 },
              { -42387, 10, -4 },
              { -45485, 10, -4 },
              { -36935, 10, -4 },
              { 34655, 10, -4 },
              { 43513, 10, -4 },
              { 41666, 10, -4 },
              { 31618, 10, -4 },
              { 58925, 10, -4 },
              { 48672, 10, -4 },
              { 46999, 10, -4 },
              { 56057, 10, -4 },
              { 13035, 10, -4 }
            },
            y {
              { -1705, 10, -3 },
              { -68, 10, -3 },
              { -5753, 10, -4 },
              { -2702, 10, -4 },
              { 3205, 10, -3 },
              { -233, 10, -3 },
              { 9477, 10, -4 },
              { -15849, 10, -4 },
              { 13682, 10, -4 },
              { -17073, 10, -4 },
              { 4265, 10, -4 },
              { -9266, 10, -4 },
              { 8088, 10, -4 },
              { -2499, 10, -4 },
              { -3934, 10, -4 },
              { -10334, 10, -4 },
              { 4849, 10, -4 },
              { -1269, 10, -4 },
              { -5011, 10, -4 },
              { 21337, 10, -4 },
              { -3261, 10, -4 },
              { -129, 10, -4 },
              { 7254, 10, -4 },
              { 18034, 10, -4 },
              { -23567, 10, -4 },
              { -17996, 10, -4 },
              { 23749, 10, -4 },
              { 14564, 10, -4 },
              { -13685, 10, -4 },
              { -27701, 10, -4 },
              { 678, 10, -4 },
              { -13782, 10, -4 },
              { -20628, 10, -4 },
              { -10349, 10, -4 },
              { 5404, 10, -4 },
              { 15074, 10, -4 },
              { 888, 10, -3 },
              { -5212, 10, -4 },
              { -6741, 10, -4 }
            },
            z {
              { -9499, 10, -4 },
              { 48, 10, -2 },
              { 1444, 10, -4 },
              { -9957, 10, -4 },
              { -139, 10, -3 },
              { 10324, 10, -4 },
              { 12542, 10, -4 },
              { 8025, 10, -4 },
              { 78, 10, -4 },
              { -5439, 10, -4 },
              { -3393, 10, -4 },
              { -5791, 10, -4 },
              { -468, 10, -3 },
              { -7944, 10, -4 },
              { -10232, 10, -4 },
              { 13498, 10, -4 },
              { -6442, 10, -4 },
              { 16251, 10, -4 },
              { 665, 10, -4 },
              { -286, 10, -3 },
              { 19271, 10, -4 },
              { 2006, 10, -4 },
              { 20812, 10, -4 },
              { 15733, 10, -4 },
              { 838, 10, -3 },
              { 1628, 10, -3 },
              { 1846, 10, -4 },
              { -85, 10, -2 },
              { -13549, 10, -4 },
              { -7304, 10, -4 },
              { -18612, 10, -4 },
              { -13522, 10, -4 },
              { 11862, 10, -4 },
              { 22205, 10, -4 },
              { -14776, 10, -4 },
              { -4068, 10, -4 },
              { 18903, 10, -4 },
              { 24613, 10, -4 },
              { 1044, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "009201A700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 297347, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30468, 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 {
                  "11089746 13 11887949952538488738",
                  "11132069 177 18272650117124098109",
                  "11370993 144 17060066891074960095",
                  "11595378 159 18336260142098802472",
                  "12236239 1 17966972720780770078",
                  "12553582 1 18410288125224284086",
                  "12596602 18 18113901558974954928",
                  "13214271 11 18272929406241952229",
                  "13533116 47 17458343014496666962",
                  "13540713 5 17983586483795870717",
                  "14341114 328 18261115166538811554",
                  "14787075 74 17967819374566755072",
                  "14848160 23 14345792755989102746",
                  "14849402 71 18115025346787380228",
                  "15163728 17 12678921007983081275",
                  "15183329 4 11383838164632294624",
                  "15209289 33 18113902680209592219",
                  "15209294 21 17703797990102273019",
                  "15375462 189 18113897152111642443",
                  "15685185 35 17101177867963651532",
                  "17349148 13 17095526167273017738",
                  "17980427 23 17561081441078599597",
                  "1813 80 17749400242900219526",
                  "18222031 100 18342730866617515319",
                  "19377110 9 18113893875779680592",
                  "19784866 170 18272937089548294831",
                  "200 152 15864066568089049534",
                  "20645477 56 17704349965849679302",
                  "20645477 70 14707209877834790122",
                  "21029758 27 18335423503955116165",
                  "21033648 29 17131825461005515947",
                  "21637258 2 16443068335331024107",
                  "2297311 6 18341341024275611622",
                  "23366157 5 17899984021313136813",
                  "23402539 116 18334853909312676398",
                  "23557571 272 18201733842226169244",
                  "23559900 14 17168990161527001581",
                  "23622692 118 18129094710102016767",
                  "23622692 88 18272655658312391709",
                  "23845131 108 17406565705811478953",
                  "25147074 1 18198631128161437437",
                  "2838139 119 13901915475165654683",
                  "3009799 131 18339623604509218191",
                  "314173 85 18413387639844335335",
                  "5104073 3 18270679766797330154",
                  "56616090 284 11891334240105495031",
                  "69474 34 18343580759173247369",
                  "90316 7 18337386041773997645"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39463, 10, -2 },
                  { 1262, 10, -2 },
                  { 205, 10, -2 },
                  { 128, 10, -2 },
                  { 1007, 10, -2 },
                  { 128, 10, -2 },
                  { 35, 10, -2 },
                  { -226, 10, -2 },
                  { 494, 10, -2 },
                  { -178, 10, -2 },
                  { -24, 10, -2 },
                  { 57, 10, -2 },
                  { -22, 10, -2 },
                  { -53, 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 { 815727, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2254, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              9,
              2,
              19,
              13,
              17,
              22,
              14,
              18,
              24,
              15,
              11,
              7,
              3,
              8,
              6,
              4,
              10,
              5,
              23,
              21,
              20,
              12
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.18",
          "11 -0.18",
          "12 -0.14",
          "13 0.02",
          "14 0.17",
          "15 0.37",
          "16 0.37",
          "17 0.28",
          "18 0.28",
          "19 0.44",
          "2 -0.56",
          "20 0.54",
          "3 -0.79",
          "39 0.06",
          "4 -0.58",
          "5 -0.56",
          "9 0.18"
        }
      },
      {
        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 { 42, 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 {
          "6",
          "1 2 acceptor",
          "1 5 acceptor",
          "3 3 4 19 cation",
          "5 1 11 12 13 14 rings",
          "6 2 3 15 16 17 18 rings",
          "7 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}