PC-Compounds ::= {
  {
    id {
      id cid 444205
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        10,
        11,
        7,
        24,
        9,
        25,
        12,
        26,
        13,
        8,
        13,
        23,
        8,
        9,
        15,
        11,
        16,
        10,
        17,
        12,
        18,
        19,
        20,
        21,
        22,
        14,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 8,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 11,
        bottom 7,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 3,
        top 7,
        bottom 10,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 12,
        below 18,
        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
        },
        conformers {
          {
            x {
              { 1222, 10, -3 },
              { -497, 10, -3 },
              { 22672, 10, -4 },
              { 39032, 10, -4 },
              { -32713, 10, -4 },
              { -21048, 10, -4 },
              { 493, 10, -4 },
              { -7907, 10, -4 },
              { 14969, 10, -4 },
              { 20665, 10, -4 },
              { -863, 10, -4 },
              { 34578, 10, -4 },
              { -32356, 10, -4 },
              { -44773, 10, -4 },
              { 194, 10, -4 },
              { -9161, 10, -4 },
              { 15276, 10, -4 },
              { 21354, 10, -4 },
              { -6427, 10, -4 },
              { -21, 10, -3 },
              { 34449, 10, -4 },
              { 41799, 10, -4 },
              { -21897, 10, -4 },
              { 671, 10, -4 },
              { 31305, 10, -4 },
              { 32568, 10, -4 },
              { -53169, 10, -4 },
              { -47112, 10, -4 },
              { -43253, 10, -4 }
            },
            y {
              { -13505, 10, -4 },
              { 23728, 10, -4 },
              { 21533, 10, -4 },
              { -17956, 10, -4 },
              { -11055, 10, -4 },
              { 1102, 10, -4 },
              { 12509, 10, -4 },
              { 63, 10, -4 },
              { 10629, 10, -4 },
              { -2685, 10, -4 },
              { -1252, 10, -3 },
              { -5498, 10, -4 },
              { -4577, 10, -4 },
              { -1767, 10, -4 },
              { 1492, 10, -3 },
              { -668, 10, -4 },
              { 11065, 10, -4 },
              { -2705, 10, -4 },
              { -21451, 10, -4 },
              { -12775, 10, -4 },
              { -6158, 10, -4 },
              { 2146, 10, -4 },
              { 5805, 10, -4 },
              { 31401, 10, -4 },
              { 21356, 10, -4 },
              { -24703, 10, -4 },
              { -7468, 10, -4 },
              { 8904, 10, -4 },
              { -4705, 10, -4 }
            },
            z {
              { 1578, 10, -4 },
              { 4909, 10, -4 },
              { -2403, 10, -4 },
              { -1909, 10, -4 },
              { 11148, 10, -4 },
              { -4919, 10, -4 },
              { -2046, 10, -4 },
              { 958, 10, -4 },
              { 2591, 10, -4 },
              { -2459, 10, -4 },
              { -3992, 10, -4 },
              { 3135, 10, -4 },
              { 72, 10, -3 },
              { -7311, 10, -4 },
              { -12749, 10, -4 },
              { 11846, 10, -4 },
              { 13555, 10, -4 },
              { -13423, 10, -4 },
              { -938, 10, -4 },
              { -14943, 10, -4 },
              { 14064, 10, -4 },
              { 144, 10, -4 },
              { -13886, 10, -4 },
              { 2936, 10, -4 },
              { 2053, 10, -4 },
              { 787, 10, -4 },
              { -3243, 10, -4 },
              { -6829, 10, -4 },
              { -17737, 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 "0006C72D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 29466, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50761, 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 {
                  "10130415 120 18410008840670279817",
                  "10219947 1 18272089413480828903",
                  "10980938 120 18268148840952741172",
                  "11471102 20 18410006654368337357",
                  "11543360 7 15936705825437790062",
                  "12032990 46 18410015420465471886",
                  "124424 183 18260827090434815079",
                  "13380535 21 18120382217905873542",
                  "13571099 22 18409164441583817517",
                  "14251717 144 18341606053511497623",
                  "14252887 29 18130794438402440430",
                  "14325111 11 18337109089682283413",
                  "15219456 202 18187365493030765907",
                  "16945 1 18413111649625413422",
                  "18175812 5 18113898294974012887",
                  "18186145 218 17675919906881015125",
                  "200 152 18131342017210838687",
                  "20201158 50 18334293150156774211",
                  "20645477 70 18410287038724327639",
                  "20871998 184 17986949648808992236",
                  "20871998 22 18129108831252846358",
                  "21501925 9 18412537713161369272",
                  "221490 88 18192433193621231587",
                  "23402539 116 18271515399760446006",
                  "23463225 33 18412545426753808284",
                  "2748010 2 18194969771146090894",
                  "63268167 104 18270120252738208209",
                  "7364860 26 18342455997807115512",
                  "77492 1 17489313031198263659",
                  "8809292 202 18114186345556346187"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 25379, 10, -2 },
                  { 677, 10, -2 },
                  { 193, 10, -2 },
                  { 76, 10, -2 },
                  { 344, 10, -2 },
                  { 87, 10, -2 },
                  { -5, 10, -2 },
                  { -269, 10, -2 },
                  { 32, 10, -2 },
                  { -133, 10, -2 },
                  { -1, 10, -1 },
                  { 4, 10, -1 },
                  { -7, 10, -2 },
                  { 19, 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 { 502584, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1493, 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,
              13,
              11,
              17,
              15,
              2,
              6,
              14,
              9,
              16,
              7,
              3,
              12,
              8,
              5,
              10,
              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 {
          "18",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "12 0.28",
          "13 0.57",
          "14 0.06",
          "2 -0.68",
          "23 0.37",
          "24 0.4",
          "25 0.4",
          "26 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.57",
          "6 -0.73",
          "7 0.28",
          "8 0.3",
          "9 0.28"
        }
      },
      {
        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 { 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 {
          "10",
          "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 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}