PC-Compounds ::= {
  {
    id {
      id cid 29921862
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        18,
        18,
        18
      },
      aid2 {
        14,
        15,
        11,
        27,
        13,
        28,
        15,
        29,
        16,
        30,
        17,
        10,
        12,
        17,
        26,
        10,
        17,
        18,
        12,
        13,
        19,
        15,
        20,
        14,
        21,
        16,
        22,
        23,
        24,
        25,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 2,
        top 13,
        bottom 12,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 11,
        bottom 15,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 11,
        bottom 14,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 13,
        bottom 16,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 4,
        bottom 12,
        below 23,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -1884, 10, -3 },
              { 16, 10, -3 },
              { -25466, 10, -4 },
              { -5478, 10, -4 },
              { -41474, 10, -4 },
              { 24497, 10, -4 },
              { 35694, 10, -4 },
              { 8596, 10, -4 },
              { 30792, 10, -4 },
              { 26557, 10, -4 },
              { -9331, 10, -4 },
              { -2139, 10, -4 },
              { -17514, 10, -4 },
              { -26497, 10, -4 },
              { -12236, 10, -4 },
              { -33521, 10, -4 },
              { 21497, 10, -4 },
              { 44704, 10, -4 },
              { -16044, 10, -4 },
              { 2424, 10, -4 },
              { -10769, 10, -4 },
              { -34221, 10, -4 },
              { -19752, 10, -4 },
              { -26229, 10, -4 },
              { -39953, 10, -4 },
              { 6168, 10, -4 },
              { 4934, 10, -4 },
              { -31727, 10, -4 },
              { -1205, 10, -3 },
              { -45822, 10, -4 },
              { 5115, 10, -3 },
              { 46505, 10, -4 },
              { 47098, 10, -4 }
            },
            y {
              { 9752, 10, -4 },
              { -24708, 10, -4 },
              { -173, 10, -2 },
              { 10384, 10, -4 },
              { 20227, 10, -4 },
              { -16385, 10, -4 },
              { 2265, 10, -3 },
              { -196, 10, -4 },
              { 3033, 10, -4 },
              { 16329, 10, -4 },
              { -16574, 10, -4 },
              { -7602, 10, -4 },
              { -8314, 10, -4 },
              { 173, 10, -3 },
              { 1988, 10, -4 },
              { 11274, 10, -4 },
              { -5303, 10, -4 },
              { -984, 10, -4 },
              { -23432, 10, -4 },
              { -13788, 10, -4 },
              { -3166, 10, -4 },
              { -3512, 10, -4 },
              { -3722, 10, -4 },
              { 17211, 10, -4 },
              { 5869, 10, -4 },
              { 8544, 10, -4 },
              { -29899, 10, -4 },
              { -21686, 10, -4 },
              { 13233, 10, -4 },
              { 26222, 10, -4 },
              { 6243, 10, -4 },
              { -10889, 10, -4 },
              { -1272, 10, -4 }
            },
            z {
              { -718, 10, -3 },
              { 6131, 10, -4 },
              { 16969, 10, -4 },
              { -26523, 10, -4 },
              { 3934, 10, -4 },
              { -8138, 10, -4 },
              { 13504, 10, -4 },
              { -4463, 10, -4 },
              { 2838, 10, -4 },
              { 8094, 10, -4 },
              { -712, 10, -4 },
              { -10816, 10, -4 },
              { 9272, 10, -4 },
              { 1882, 10, -4 },
              { -17205, 10, -4 },
              { 11489, 10, -4 },
              { -3577, 10, -4 },
              { 4498, 10, -4 },
              { -6041, 10, -4 },
              { -18643, 10, -4 },
              { 16213, 10, -4 },
              { -391, 10, -3 },
              { -22808, 10, -4 },
              { 17101, 10, -4 },
              { 185, 10, -2 },
              { 61, 10, -4 },
              { -564, 10, -4 },
              { 10958, 10, -4 },
              { -33097, 10, -4 },
              { 10236, 10, -4 },
              { -595, 10, -4 },
              { 241, 10, -4 },
              { 15171, 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 "01C8924600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 382631, 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 { 6096, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11132069 177 17894638019689998479",
                  "11206711 2 12678896767198516987",
                  "11640471 11 16630521839050996926",
                  "122479 349 18272369784482197952",
                  "12251169 10 17749681722287804917",
                  "12633257 1 18259976068324231712",
                  "14178342 30 17967829249045280611",
                  "14181834 199 14546787724583802556",
                  "15295992 7 18342453742600918056",
                  "15375462 189 14634882966981133096",
                  "15775835 57 16988840553544687120",
                  "16945 1 17386012736795013687",
                  "18522851 268 8718538372621623843",
                  "19868273 293 16343695526067673788",
                  "20645476 183 16486964077379041893",
                  "20653085 51 17561366166606574959",
                  "21041028 32 17259904022924625942",
                  "21475661 188 18198060287805162057",
                  "21486144 27 18412541003174863886",
                  "21864079 5 17987794262897637448",
                  "22112679 90 17168440370541336503",
                  "22892500 29 18197505021536884583",
                  "23382010 3 14332830574617356579",
                  "27216 239 18054216902497123504",
                  "4072396 5 16153709761697275965",
                  "474 4 18131066000404474609",
                  "81228 2 17969503894958300098",
                  "90316 7 17022897960748899749"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3144, 10, -1 },
                  { 675, 10, -2 },
                  { 214, 10, -2 },
                  { 167, 10, -2 },
                  { 373, 10, -2 },
                  { 8, 10, -2 },
                  { -84, 10, -2 },
                  { 368, 10, -2 },
                  { 292, 10, -2 },
                  { 0, 10, 0 },
                  { 79, 10, -2 },
                  { -72, 10, -2 },
                  { 22, 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 { 626485, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1826, 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,
              5,
              6,
              4,
              2,
              3
            }
          }
        }
      }
    },
    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 -0.56",
          "10 -0.02",
          "11 0.28",
          "12 0.3",
          "13 0.28",
          "14 0.28",
          "15 0.56",
          "16 0.28",
          "17 0.69",
          "18 0.3",
          "2 -0.68",
          "26 0.37",
          "27 0.4",
          "28 0.4",
          "29 0.4",
          "3 -0.68",
          "30 0.4",
          "4 -0.68",
          "5 -0.68",
          "6 -0.57",
          "7 -0.16",
          "8 -0.73",
          "9 -0.18"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 8 donor",
          "6 1 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}