PC-Compounds ::= {
  {
    id {
      id cid 3163405
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        7,
        18,
        7,
        11,
        34,
        16,
        18,
        37,
        13,
        17,
        7,
        8,
        9,
        10,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        14,
        13,
        15,
        18,
        19,
        35,
        20,
        36,
        17,
        21,
        22,
        20,
        38,
        39,
        23,
        40,
        24,
        41,
        24,
        42,
        43
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { -40369, 10, -4 },
              { 4935, 10, -4 },
              { -17855, 10, -4 },
              { 23455, 10, -4 },
              { 13954, 10, -4 },
              { -24614, 10, -4 },
              { -2865, 10, -3 },
              { -18127, 10, -4 },
              { -14399, 10, -4 },
              { -37035, 10, -4 },
              { -18022, 10, -4 },
              { -6271, 10, -4 },
              { 68, 10, -2 },
              { -30178, 10, -4 },
              { -6678, 10, -4 },
              { 31015, 10, -4 },
              { 26213, 10, -4 },
              { 11521, 10, -4 },
              { -30585, 10, -4 },
              { -18835, 10, -4 },
              { 43186, 10, -4 },
              { 33833, 10, -4 },
              { 50687, 10, -4 },
              { 46021, 10, -4 },
              { -8631, 10, -4 },
              { -16064, 10, -4 },
              { -24735, 10, -4 },
              { -4917, 10, -4 },
              { -1831, 10, -3 },
              { -12118, 10, -4 },
              { -44384, 10, -4 },
              { -34408, 10, -4 },
              { -41973, 10, -4 },
              { -8689, 10, -4 },
              { -39735, 10, -4 },
              { 2411, 10, -4 },
              { 2706, 10, -3 },
              { -40044, 10, -4 },
              { -19154, 10, -4 },
              { 46897, 10, -4 },
              { 30311, 10, -4 },
              { 60168, 10, -4 },
              { 51868, 10, -4 }
            },
            y {
              { -9539, 10, -4 },
              { 13455, 10, -4 },
              { -3921, 10, -4 },
              { 2255, 10, -4 },
              { 7218, 10, -4 },
              { -27492, 10, -4 },
              { -12678, 10, -4 },
              { -2916, 10, -3 },
              { -31731, 10, -4 },
              { -36516, 10, -4 },
              { 10169, 10, -4 },
              { 17443, 10, -4 },
              { 10961, 10, -4 },
              { 16399, 10, -4 },
              { 31312, 10, -4 },
              { -1902, 10, -4 },
              { 759, 10, -4 },
              { 8973, 10, -4 },
              { 30268, 10, -4 },
              { 37724, 10, -4 },
              { -8464, 10, -4 },
              { -327, 10, -3 },
              { -12431, 10, -4 },
              { -9833, 10, -4 },
              { -23771, 10, -4 },
              { -39709, 10, -4 },
              { -2536, 10, -3 },
              { -26321, 10, -4 },
              { -29854, 10, -4 },
              { -42424, 10, -4 },
              { -33746, 10, -4 },
              { -47042, 10, -4 },
              { -3571, 10, -3 },
              { -7941, 10, -4 },
              { 11475, 10, -4 },
              { 37231, 10, -4 },
              { 495, 10, -4 },
              { 35279, 10, -4 },
              { 48524, 10, -4 },
              { -10498, 10, -4 },
              { -1338, 10, -4 },
              { -17536, 10, -4 },
              { -12927, 10, -4 }
            },
            z {
              { -3388, 10, -4 },
              { 24976, 10, -4 },
              { -691, 10, -4 },
              { 17121, 10, -4 },
              { -8781, 10, -4 },
              { 666, 10, -4 },
              { -1379, 10, -4 },
              { 14538, 10, -4 },
              { -10004, 10, -4 },
              { 8, 10, -4 },
              { -2108, 10, -4 },
              { -1144, 10, -4 },
              { 1385, 10, -4 },
              { -4466, 10, -4 },
              { -2574, 10, -4 },
              { 6133, 10, -4 },
              { -6688, 10, -4 },
              { 157, 10, -2 },
              { -5897, 10, -4 },
              { -495, 10, -3 },
              { 8078, 10, -4 },
              { -17702, 10, -4 },
              { -2976, 10, -4 },
              { -15856, 10, -4 },
              { 154, 10, -2 },
              { 16684, 10, -4 },
              { 22415, 10, -4 },
              { -9144, 10, -4 },
              { -2007, 10, -3 },
              { -924, 10, -3 },
              { 7653, 10, -4 },
              { 1546, 10, -4 },
              { -9745, 10, -4 },
              { 1011, 10, -4 },
              { -5344, 10, -4 },
              { -1851, 10, -4 },
              { 26453, 10, -4 },
              { -7746, 10, -4 },
              { -6062, 10, -4 },
              { 18085, 10, -4 },
              { -27805, 10, -4 },
              { -1562, 10, -4 },
              { -24471, 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 "0030450D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 8231, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45702, 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 {
                  "107951 10 18052821351626887861",
                  "11370993 70 18050004389961984804",
                  "11582403 64 15899170598462218712",
                  "11796584 16 18196373607636521150",
                  "12236239 1 17387138559203027956",
                  "12363563 72 18267024040637083119",
                  "12403259 327 15695767772427546411",
                  "12553582 1 18262802994323634979",
                  "12714826 92 18272378572217218702",
                  "12788726 201 18261122875767639923",
                  "13402501 40 18130509656248151751",
                  "13785724 45 18050302641540811491",
                  "138480 1 16248280663187514047",
                  "14022347 108 18189041153199457923",
                  "14251757 5 18335994102881151750",
                  "14866123 147 18411141308268225539",
                  "15042514 8 18408610253743390679",
                  "15463212 79 17968659307209242464",
                  "15927050 60 17837770033399309077",
                  "16752209 62 18261096453651093885",
                  "1813 80 18194973069644291451",
                  "19784866 135 18409450297437771723",
                  "21452121 199 18192991749574806148",
                  "22849339 104 18339375049576129710",
                  "23557571 272 18339914996154484528",
                  "23559900 14 18200028414324872734",
                  "23598288 3 18041859340951737481",
                  "3027735 51 18270400478016988591",
                  "3380486 145 17345171475859462708",
                  "484985 159 17558576637172955526",
                  "4921388 177 18340774723868215668",
                  "508706 21 18269845237076397950",
                  "563151 74 16413775223568274329",
                  "574716 61 17313395555784013782",
                  "59755656 215 18340759335590958951",
                  "602551 16 18339074896287541608",
                  "70634741 139 18270415910551895430",
                  "81228 2 18339909528892978161",
                  "9709674 26 18343291587514727012"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46723, 10, -2 },
                  { 829, 10, -2 },
                  { 451, 10, -2 },
                  { 153, 10, -2 },
                  { 819, 10, -2 },
                  { 56, 10, -2 },
                  { -57, 10, -2 },
                  { 441, 10, -2 },
                  { 205, 10, -2 },
                  { -734, 10, -2 },
                  { 41, 10, -2 },
                  { 133, 10, -2 },
                  { 6, 10, -2 },
                  { 88, 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 { 101437, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2539, 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 "2010.05.05"
            },
            value ivec {
              1,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.57",
          "11 0.12",
          "12 0.09",
          "13 0.36",
          "14 -0.15",
          "15 -0.15",
          "16 0.12",
          "17 0.18",
          "18 0.63",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.55",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.63",
          "6 0.06",
          "7 0.57"
        }
      },
      {
        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 { 4, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "4 6 8 9 10 hydrophobe",
          "6 11 12 14 15 19 20 rings",
          "6 16 17 21 22 23 24 rings",
          "6 4 5 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 8
    }
  }
}