PC-Compounds ::= {
  {
    id {
      id cid 2724868
    },
    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
      },
      element {
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24
      },
      aid2 {
        2,
        3,
        9,
        4,
        10,
        5,
        11,
        6,
        12,
        7,
        13,
        8,
        14,
        8,
        15,
        16,
        17,
        25,
        18,
        26,
        19,
        27,
        20,
        28,
        21,
        29,
        22,
        30,
        23,
        31,
        24,
        32,
        18,
        33,
        34,
        21,
        35,
        22,
        36,
        37,
        38,
        24,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -15342, 10, -4 },
              { -14455, 10, -4 },
              { -801, 10, -3 },
              { -6146, 10, -4 },
              { 6147, 10, -4 },
              { 8012, 10, -4 },
              { 14457, 10, -4 },
              { 15343, 10, -4 },
              { -2348, 10, -3 },
              { -21744, 10, -4 },
              { -15287, 10, -4 },
              { -1246, 10, -3 },
              { 12461, 10, -4 },
              { 15289, 10, -4 },
              { 2174, 10, -3 },
              { 23479, 10, -4 },
              { -3059, 10, -3 },
              { -29724, 10, -4 },
              { -8817, 10, -4 },
              { -5047, 10, -4 },
              { 5048, 10, -4 },
              { 8818, 10, -4 },
              { 2972, 10, -3 },
              { 30589, 10, -4 },
              { -24295, 10, -4 },
              { -21199, 10, -4 },
              { -26155, 10, -4 },
              { -23312, 10, -4 },
              { 23313, 10, -4 },
              { 26157, 10, -4 },
              { 21194, 10, -4 },
              { 24295, 10, -4 },
              { -36791, 10, -4 },
              { -35245, 10, -4 },
              { -14617, 10, -4 },
              { -10115, 10, -4 },
              { 10115, 10, -4 },
              { 14618, 10, -4 },
              { 35239, 10, -4 },
              { 3679, 10, -3 }
            },
            y {
              { -6147, 10, -4 },
              { 801, 10, -3 },
              { -14456, 10, -4 },
              { 15341, 10, -4 },
              { -15341, 10, -4 },
              { 14456, 10, -4 },
              { -801, 10, -3 },
              { 6147, 10, -4 },
              { -12461, 10, -4 },
              { 15287, 10, -4 },
              { -21741, 10, -4 },
              { 23476, 10, -4 },
              { -23473, 10, -4 },
              { 21742, 10, -4 },
              { -15289, 10, -4 },
              { 1246, 10, -3 },
              { -5047, 10, -4 },
              { 8818, 10, -4 },
              { -29718, 10, -4 },
              { 30586, 10, -4 },
              { -30583, 10, -4 },
              { 2972, 10, -3 },
              { -882, 10, -3 },
              { 5045, 10, -4 },
              { -23312, 10, -4 },
              { 26155, 10, -4 },
              { -21197, 10, -4 },
              { 24289, 10, -4 },
              { -24285, 10, -4 },
              { 21197, 10, -4 },
              { -26157, 10, -4 },
              { 23311, 10, -4 },
              { -10115, 10, -4 },
              { 14618, 10, -4 },
              { -35238, 10, -4 },
              { 36785, 10, -4 },
              { -36781, 10, -4 },
              { 3524, 10, -3 },
              { -14621, 10, -4 },
              { 10111, 10, -4 }
            },
            z {
              { 4899, 10, -4 },
              { 4901, 10, -4 },
              { -4898, 10, -4 },
              { -4898, 10, -4 },
              { -4899, 10, -4 },
              { -4898, 10, -4 },
              { 49, 10, -2 },
              { 49, 10, -2 },
              { 14509, 10, -4 },
              { 1451, 10, -3 },
              { -14511, 10, -4 },
              { -1451, 10, -3 },
              { -14512, 10, -4 },
              { -14509, 10, -4 },
              { 14512, 10, -4 },
              { 1451, 10, -3 },
              { 23935, 10, -4 },
              { 23936, 10, -4 },
              { -2394, 10, -3 },
              { -23937, 10, -4 },
              { -2394, 10, -3 },
              { -23937, 10, -4 },
              { 23939, 10, -4 },
              { 23938, 10, -4 },
              { 1474, 10, -3 },
              { 14742, 10, -4 },
              { -14742, 10, -4 },
              { -14741, 10, -4 },
              { -14744, 10, -4 },
              { -14741, 10, -4 },
              { 14744, 10, -4 },
              { 14742, 10, -4 },
              { 31271, 10, -4 },
              { 31272, 10, -4 },
              { -31277, 10, -4 },
              { -31274, 10, -4 },
              { -31278, 10, -4 },
              { -31274, 10, -4 },
              { 31276, 10, -4 },
              { 31275, 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 "0029940400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1016371, 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 { 203, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10165383 225 12822456886184838153",
                  "10871710 139 17971727082475001292",
                  "11582403 64 14139536215452764165",
                  "11640471 11 11068113773856331954",
                  "12156800 1 13925906015291798974",
                  "12716301 132 11740406417959983109",
                  "13726171 33 13064181489806281014",
                  "13911987 19 16880732319238942488",
                  "14817 1 8928527862049346146",
                  "14863182 85 11753890936233245831",
                  "16752209 62 12580347132137641364",
                  "16945 1 13297679199043610528",
                  "17492 54 9458528913972602092",
                  "17980427 23 14088632169088327360",
                  "20602899 9 13631492827712604546",
                  "20905425 154 7851596406673637431",
                  "21330990 113 12894213210137543525",
                  "21756936 100 13278260264993997319",
                  "22112679 90 9967862853423045782",
                  "23419403 2 10366895122246955279",
                  "23559900 14 13277892765927728885",
                  "238 59 13326315687547668465",
                  "25222932 49 9215856072264499849",
                  "2748010 2 9218376405773975744",
                  "298252 57 12113478637315510535",
                  "350125 39 15298832160750333662",
                  "35225 105 16700876357943633346",
                  "3797600 57 8356046049364890639",
                  "404807 14 12096465949860693947",
                  "404807 78 7954450089704747196",
                  "497634 4 10803400715184701522",
                  "81228 2 13748872248466888876"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49391, 10, -2 },
                  { 385, 10, -2 },
                  { 385, 10, -2 },
                  { 331, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -434, 10, -2 },
                  { 0, 10, 0 },
                  { 434, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -48, 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 { 1131146, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2343, 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 "2010.05.05"
            },
            value ivec {
              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 {
          "32",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "40 0.15",
          "9 -0.15"
        }
      },
      {
        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 { 0, 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 {
          "4",
          "6 1 2 9 10 17 18 rings",
          "6 3 5 11 13 19 21 rings",
          "6 4 6 12 14 20 22 rings",
          "6 7 8 15 16 23 24 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 1
    }
  }
}