PC-Compounds ::= {
  {
    id {
      id cid 54692894
    },
    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,
        44
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        19,
        20,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        19,
        19,
        13,
        21,
        14,
        36,
        16,
        37,
        18,
        38,
        21,
        22,
        12,
        22,
        31,
        23,
        43,
        44,
        12,
        14,
        15,
        25,
        13,
        26,
        19,
        20,
        16,
        27,
        18,
        21,
        17,
        28,
        18,
        29,
        30,
        32,
        33,
        34,
        35,
        23,
        24,
        39,
        40,
        41,
        42
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 14,
        bottom 15,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 11,
        bottom 13,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 19,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 11,
        bottom 16,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 5,
        top 17,
        bottom 14,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 10,
        top 22,
        bottom 24,
        below 39,
        parity any,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 7006, 10, -4 },
              { -5561, 10, -4 },
              { -5679, 10, -4 },
              { -2741, 10, -4 },
              { -18704, 10, -4 },
              { -3223, 10, -3 },
              { -24962, 10, -4 },
              { 30604, 10, -4 },
              { 13355, 10, -4 },
              { 39808, 10, -4 },
              { -8571, 10, -4 },
              { 5067, 10, -4 },
              { 3044, 10, -4 },
              { -7137, 10, -4 },
              { -17, 10, -1 },
              { -20579, 10, -4 },
              { -2625, 10, -3 },
              { -24854, 10, -4 },
              { -3327, 10, -4 },
              { 16284, 10, -4 },
              { -16444, 10, -4 },
              { 25559, 10, -4 },
              { 32101, 10, -4 },
              { 41212, 10, -4 },
              { -13913, 10, -4 },
              { 10303, 10, -4 },
              { 286, 10, -4 },
              { -27645, 10, -4 },
              { -21357, 10, -4 },
              { -36838, 10, -4 },
              { 10028, 10, -4 },
              { -1328, 10, -3 },
              { 15198, 10, -4 },
              { 23843, 10, -4 },
              { 20579, 10, -4 },
              { -9341, 10, -4 },
              { -27353, 10, -4 },
              { -30155, 10, -4 },
              { 24403, 10, -4 },
              { 35482, 10, -4 },
              { 4612, 10, -3 },
              { 48984, 10, -4 },
              { 33503, 10, -4 },
              { 44368, 10, -4 }
            },
            y {
              { 27689, 10, -4 },
              { 44814, 10, -4 },
              { 20727, 10, -4 },
              { -16913, 10, -4 },
              { -37432, 10, -4 },
              { -8794, 10, -4 },
              { 16203, 10, -4 },
              { -7221, 10, -4 },
              { -2072, 10, -4 },
              { -25996, 10, -4 },
              { -1884, 10, -4 },
              { 5052, 10, -4 },
              { 19753, 10, -4 },
              { -16592, 10, -4 },
              { -146, 10, -4 },
              { -23809, 10, -4 },
              { -23395, 10, -4 },
              { -10062, 10, -4 },
              { 28138, 10, -4 },
              { 26476, 10, -4 },
              { 12799, 10, -4 },
              { -7659, 10, -4 },
              { -14666, 10, -4 },
              { -5011, 10, -4 },
              { 33, 10, -2 },
              { 4564, 10, -4 },
              { -22098, 10, -4 },
              { -19387, 10, -4 },
              { -31017, 10, -4 },
              { -26256, 10, -4 },
              { -2819, 10, -4 },
              { 24605, 10, -4 },
              { 36813, 10, -4 },
              { 26132, 10, -4 },
              { 21422, 10, -4 },
              { -12275, 10, -4 },
              { -4184, 10, -3 },
              { -419, 10, -4 },
              { -1846, 10, -3 },
              { 3462, 10, -4 },
              { -9942, 10, -4 },
              { -92, 10, -3 },
              { -32805, 10, -4 },
              { -3078, 10, -3 }
            },
            z {
              { -26766, 10, -4 },
              { -6839, 10, -4 },
              { 10398, 10, -4 },
              { -25246, 10, -4 },
              { -14749, 10, -4 },
              { 21687, 10, -4 },
              { 20882, 10, -4 },
              { -10407, 10, -4 },
              { 4219, 10, -4 },
              { 7576, 10, -4 },
              { -7061, 10, -4 },
              { -5317, 10, -4 },
              { -1164, 10, -4 },
              { -11651, 10, -4 },
              { 5357, 10, -4 },
              { -10932, 10, -4 },
              { 3242, 10, -4 },
              { 10064, 10, -4 },
              { -12385, 10, -4 },
              { 2813, 10, -4 },
              { 12736, 10, -4 },
              { 795, 10, -4 },
              { 12636, 10, -4 },
              { 20111, 10, -4 },
              { -15137, 10, -4 },
              { -14908, 10, -4 },
              { -5769, 10, -4 },
              { -18066, 10, -4 },
              { 9451, 10, -4 },
              { 2851, 10, -4 },
              { 13789, 10, -4 },
              { -15159, 10, -4 },
              { 6217, 10, -4 },
              { -5089, 10, -4 },
              { 11555, 10, -4 },
              { -30675, 10, -4 },
              { -14171, 10, -4 },
              { 26101, 10, -4 },
              { 19453, 10, -4 },
              { 24034, 10, -4 },
              { 28571, 10, -4 },
              { 13551, 10, -4 },
              { 3356, 10, -4 },
              { 15336, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03428C1E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 595279, 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 { 60926, 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 {
                  "11578080 2 17911485956469137409",
                  "12156800 1 8998593166935520246",
                  "12553582 1 18335704974616163002",
                  "12633257 1 17418089893355979570",
                  "12716301 132 17035038523113368681",
                  "12788726 201 17827605142056051610",
                  "13004483 165 18264188288416179915",
                  "133893 2 17756693496758515838",
                  "13583140 156 17754758326962322747",
                  "13681431 1 17970335126075316396",
                  "13931106 250 18120066430519733756",
                  "14817 1 10214412100970121359",
                  "15852999 172 17254273428178767420",
                  "16945 1 18202292385221579275",
                  "1813 80 18334855077849878786",
                  "19765921 60 16971116744217465061",
                  "19930374 2 18122632643303546377",
                  "20600515 1 18055606624849169822",
                  "21304303 282 16159843893728692396",
                  "21421861 104 18051700133266143651",
                  "21731516 1 18334858329171822442",
                  "229495 10 17969789785783208109",
                  "23419403 2 17051553501405998613",
                  "23598288 3 18117275844608133378",
                  "23728640 28 17542471995860857034",
                  "25222932 49 16966657056732122587",
                  "2748010 2 17039823580944126513",
                  "394222 165 17691444053330022385",
                  "5845 1 10729761713655758480",
                  "6992083 37 18341896298610921083",
                  "81228 2 18200016374803970638",
                  "90316 7 18263934253964443864",
                  "9981440 41 17259593978088914656"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45247, 10, -2 },
                  { 501, 10, -2 },
                  { 476, 10, -2 },
                  { 223, 10, -2 },
                  { 34, 10, -2 },
                  { 271, 10, -2 },
                  { -38, 10, -2 },
                  { -527, 10, -2 },
                  { 196, 10, -2 },
                  { 292, 10, -2 },
                  { -97, 10, -2 },
                  { -61, 10, -2 },
                  { 21, 10, -2 },
                  { -247, 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 { 925405, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2605, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              9,
              10,
              3,
              4,
              6,
              7,
              2,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.29",
          "10 -0.99",
          "11 0.14",
          "12 0.3",
          "13 0.28",
          "14 0.28",
          "15 -0.12",
          "16 0.28",
          "17 0.14",
          "18 -0.06",
          "19 0.58",
          "2 -0.29",
          "21 0.71",
          "22 0.57",
          "23 0.33",
          "3 -0.43",
          "31 0.37",
          "36 0.4",
          "37 0.4",
          "38 0.45",
          "4 -0.68",
          "43 0.36",
          "44 0.36",
          "5 -0.68",
          "6 -0.53",
          "7 -0.57",
          "8 -0.57",
          "9 -0.73"
        }
      },
      {
        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 { 52, 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 10 cation",
          "1 10 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "6 11 14 15 16 17 18 rings",
          "6 3 11 12 13 15 21 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 6,
      atom-chiral-def 5,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}