PC-Compounds ::= {
  {
    id {
      id cid 8256844
    },
    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 {
        s,
        o,
        o,
        n,
        n,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        13,
        20,
        10,
        12,
        8,
        10,
        29,
        7,
        9,
        7,
        11,
        12,
        10,
        9,
        15,
        16,
        13,
        28,
        14,
        17,
        22,
        23,
        18,
        30,
        19,
        31,
        21,
        32,
        19,
        33,
        34,
        21,
        24,
        35,
        25,
        36,
        26,
        37,
        38,
        39,
        40,
        27,
        41,
        27,
        42,
        43
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 7,
        lbottom 12,
        right 11,
        rtop 13,
        rbottom 28,
        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,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 30435, 10, -4 },
              { -1627, 10, -4 },
              { -18296, 10, -4 },
              { 1919, 10, -4 },
              { 1283, 10, -4 },
              { -2427, 10, -4 },
              { -301, 10, -4 },
              { 3624, 10, -4 },
              { 3283, 10, -4 },
              { -79, 10, -4 },
              { 8752, 10, -4 },
              { -16274, 10, -4 },
              { 21983, 10, -4 },
              { -27596, 10, -4 },
              { 5618, 10, -4 },
              { 4985, 10, -4 },
              { 29177, 10, -4 },
              { 7302, 10, -4 },
              { 6986, 10, -4 },
              { 44057, 10, -4 },
              { 42061, 10, -4 },
              { -33896, 10, -4 },
              { -31532, 10, -4 },
              { 56, 10, -1 },
              { -44552, 10, -4 },
              { -42188, 10, -4 },
              { -48698, 10, -4 },
              { 7958, 10, -4 },
              { 2169, 10, -4 },
              { 5875, 10, -4 },
              { 4763, 10, -4 },
              { 25563, 10, -4 },
              { 886, 10, -3 },
              { 8299, 10, -4 },
              { 49452, 10, -4 },
              { -30724, 10, -4 },
              { -265, 10, -2 },
              { 53547, 10, -4 },
              { 63866, 10, -4 },
              { 60149, 10, -4 },
              { -49619, 10, -4 },
              { -45412, 10, -4 },
              { -56993, 10, -4 }
            },
            y {
              { 13867, 10, -4 },
              { 7868, 10, -4 },
              { 34213, 10, -4 },
              { -14081, 10, -4 },
              { -5373, 10, -4 },
              { 17508, 10, -4 },
              { 3241, 10, -4 },
              { -23376, 10, -4 },
              { -18889, 10, -4 },
              { -685, 10, -4 },
              { 24916, 10, -4 },
              { 22456, 10, -4 },
              { 19831, 10, -4 },
              { 12928, 10, -4 },
              { -36866, 10, -4 },
              { -28183, 10, -4 },
              { 1906, 10, -3 },
              { -46028, 10, -4 },
              { -41695, 10, -4 },
              { 10119, 10, -4 },
              { 13397, 10, -4 },
              { 10986, 10, -4 },
              { 6255, 10, -4 },
              { 4069, 10, -4 },
              { 2014, 10, -4 },
              { -2716, 10, -4 },
              { -4836, 10, -4 },
              { 35494, 10, -4 },
              { -17362, 10, -4 },
              { -40317, 10, -4 },
              { -24953, 10, -4 },
              { 22345, 10, -4 },
              { -56541, 10, -4 },
              { -48838, 10, -4 },
              { 11828, 10, -4 },
              { 16297, 10, -4 },
              { 7857, 10, -4 },
              { -5552, 10, -4 },
              { 2271, 10, -4 },
              { 10662, 10, -4 },
              { 363, 10, -4 },
              { -8054, 10, -4 },
              { -11824, 10, -4 }
            },
            z {
              { -14208, 10, -4 },
              { 24691, 10, -4 },
              { -6852, 10, -4 },
              { 18562, 10, -4 },
              { -8109, 10, -4 },
              { -1615, 10, -4 },
              { 1461, 10, -4 },
              { 826, 10, -3 },
              { -4953, 10, -4 },
              { 1609, 10, -3 },
              { -2496, 10, -4 },
              { -3994, 10, -4 },
              { -672, 10, -4 },
              { -3215, 10, -4 },
              { 11261, 10, -4 },
              { -15264, 10, -4 },
              { 1092, 10, -3 },
              { 896, 10, -4 },
              { -12354, 10, -4 },
              { -4533, 10, -4 },
              { 8697, 10, -4 },
              { 8922, 10, -4 },
              { -1465, 10, -3 },
              { -10814, 10, -4 },
              { 9655, 10, -4 },
              { -13919, 10, -4 },
              { -1765, 10, -4 },
              { -4883, 10, -4 },
              { 28172, 10, -4 },
              { 21561, 10, -4 },
              { -25643, 10, -4 },
              { 20584, 10, -4 },
              { 3134, 10, -4 },
              { -2043, 10, -3 },
              { 1645, 10, -3 },
              { 17849, 10, -4 },
              { -24141, 10, -4 },
              { -15436, 10, -4 },
              { -3407, 10, -4 },
              { -18512, 10, -4 },
              { 19119, 10, -4 },
              { -2281, 10, -3 },
              { -1195, 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 "007DFD4C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 854953, 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 { 40629, 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 {
                  "10162869 55 8934731029042062463",
                  "10930396 42 14955732950033157633",
                  "11421498 54 18060430105693961545",
                  "11488393 25 18265335010314391794",
                  "12592029 89 18409449163513508768",
                  "12788726 201 17471286726786586962",
                  "13681431 1 17905879288822066862",
                  "13911987 19 18187927343378244893",
                  "15209289 33 18130226064084737197",
                  "19591789 44 18265611168342765527",
                  "20028762 73 18127135401582180943",
                  "20197701 30 18340479062371569370",
                  "20567600 347 18408044000359017999",
                  "20602899 9 18342469170202534000",
                  "21344244 181 18200316657252878543",
                  "22956985 138 18043244639524697946",
                  "23419403 2 17108521140456669280",
                  "23559900 14 17906150872747570819",
                  "3383291 50 18410855426776791186",
                  "404807 78 17318984498702732559",
                  "4280585 95 17398373244493129746",
                  "59755656 215 18334857178268468837",
                  "6138700 20 18338803295767893750",
                  "81228 2 17690544703925370904"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5378, 10, -1 },
                  { 792, 10, -2 },
                  { 483, 10, -2 },
                  { 169, 10, -2 },
                  { 73, 10, -2 },
                  { 676, 10, -2 },
                  { -41, 10, -2 },
                  { -49, 10, -1 },
                  { 179, 10, -2 },
                  { 127, 10, -2 },
                  { 53, 10, -2 },
                  { -1, 10, -2 },
                  { 34, 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 { 1181887, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 29, 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 "2012.02.08"
            },
            value ivec {
              1,
              23,
              21,
              34,
              12,
              31,
              13,
              26,
              35,
              27,
              6,
              9,
              17,
              16,
              32,
              29,
              20,
              2,
              18,
              33,
              28,
              10,
              24,
              11,
              7,
              30,
              14,
              4,
              22,
              19,
              3,
              25,
              15,
              8,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.08",
          "10 0.63",
          "11 -0.11",
          "12 0.47",
          "13 -0.01",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.18",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.15",
          "29 0.37",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.55",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.63",
          "6 0.03",
          "7 0.44",
          "8 0.12",
          "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 { 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "5 1 13 17 20 21 rings",
          "6 14 22 23 25 26 27 rings",
          "6 4 5 7 8 9 10 rings",
          "6 8 9 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 2
    }
  }
}