PC-Compounds ::= {
  {
    id {
      id cid 743900
    },
    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
      },
      element {
        cl,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        18,
        5,
        6,
        8,
        7,
        8,
        8,
        27,
        28,
        9,
        19,
        20,
        7,
        10,
        11,
        12,
        13,
        14,
        21,
        15,
        22,
        16,
        23,
        17,
        24,
        15,
        25,
        26,
        18,
        29,
        18,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 52292, 10, -4 },
              { -852, 10, -3 },
              { -2292, 10, -3 },
              { -5047, 10, -4 },
              { 272, 10, -3 },
              { -17382, 10, -4 },
              { -26269, 10, -4 },
              { -12246, 10, -4 },
              { 15145, 10, -4 },
              { -18356, 10, -4 },
              { -36816, 10, -4 },
              { 17901, 10, -4 },
              { 23691, 10, -4 },
              { -28912, 10, -4 },
              { -37991, 10, -4 },
              { 29422, 10, -4 },
              { 35212, 10, -4 },
              { 38077, 10, -4 },
              { 4261, 10, -4 },
              { 77, 10, -4 },
              { -11475, 10, -4 },
              { -43923, 10, -4 },
              { 11374, 10, -4 },
              { 21769, 10, -4 },
              { -30089, 10, -4 },
              { -46099, 10, -4 },
              { -7597, 10, -4 },
              { 2784, 10, -4 },
              { 31545, 10, -4 },
              { 41888, 10, -4 }
            },
            y {
              { -1158, 10, -3 },
              { 8085, 10, -4 },
              { 16447, 10, -4 },
              { 30357, 10, -4 },
              { 7289, 10, -4 },
              { -2049, 10, -4 },
              { 3418, 10, -4 },
              { 18916, 10, -4 },
              { 2558, 10, -4 },
              { -15129, 10, -4 },
              { -449, 10, -3 },
              { -11034, 10, -4 },
              { 11848, 10, -4 },
              { -22857, 10, -4 },
              { -17653, 10, -4 },
              { -15419, 10, -4 },
              { 7463, 10, -4 },
              { -617, 10, -3 },
              { 16998, 10, -4 },
              { 466, 10, -4 },
              { -19217, 10, -4 },
              { -537, 10, -4 },
              { -18368, 10, -4 },
              { 22504, 10, -4 },
              { -33098, 10, -4 },
              { -23901, 10, -4 },
              { 3847, 10, -3 },
              { 31776, 10, -4 },
              { -26071, 10, -4 },
              { 14785, 10, -4 }
            },
            z {
              { 12943, 10, -4 },
              { -6073, 10, -4 },
              { 8646, 10, -4 },
              { 601, 10, -4 },
              { -15149, 10, -4 },
              { -346, 10, -3 },
              { 5756, 10, -4 },
              { 1388, 10, -4 },
              { -8102, 10, -4 },
              { -8219, 10, -4 },
              { 10619, 10, -4 },
              { -7477, 10, -4 },
              { -2325, 10, -4 },
              { -3271, 10, -4 },
              { 5981, 10, -4 },
              { -95, 10, -3 },
              { 4202, 10, -4 },
              { 4891, 10, -4 },
              { -19978, 10, -4 },
              { -23321, 10, -4 },
              { -15514, 10, -4 },
              { 17807, 10, -4 },
              { -12088, 10, -4 },
              { -2897, 10, -4 },
              { -6728, 10, -4 },
              { 9635, 10, -4 },
              { 6148, 10, -4 },
              { -5663, 10, -4 },
              { -521, 10, -4 },
              { 8672, 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 "000B59DC00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 402978, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25479, 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 {
                  "10366900 7 17917703626109572586",
                  "10618630 7 18333735740336468919",
                  "1100329 8 17331679558044357860",
                  "11046707 91 18113896044379507502",
                  "11132069 177 17989209247914249063",
                  "11221954 11 13179972781613869435",
                  "11370993 144 17417256407760076466",
                  "11578080 2 17969208087981834709",
                  "11640471 11 12175618434691637238",
                  "12251169 10 18343303652109185254",
                  "12363563 72 16370722634559858670",
                  "12382932 28 18272097105777662719",
                  "12553582 1 18268443484605260279",
                  "12633257 1 17917999390162831394",
                  "13693222 15 18410293635646082654",
                  "14123260 362 11671773905832555826",
                  "14178342 30 18265331707964127482",
                  "14223421 5 18343303635003156140",
                  "14420673 8 17908426853734496094",
                  "15209289 33 18186803539599954650",
                  "15375462 189 18193570084216885845",
                  "15475509 35 17465122813615932971",
                  "16945 1 18268721510448776285",
                  "17780758 139 18193257621563110906",
                  "17804303 29 18126584322438006214",
                  "1813 80 17676779694972605438",
                  "18186145 218 12967138232997861548",
                  "19050596 39 18413671326871770938",
                  "19862831 5 7853578993388911230",
                  "200 152 18334847351135226159",
                  "20291156 8 18334296495630115282",
                  "20361792 2 16877670053936300284",
                  "20442098 301 18411982438356963718",
                  "20671657 53 16877660192664969342",
                  "20681677 274 18410847794123352192",
                  "20871999 31 7997961371533004721",
                  "21065199 12 18272930480115852626",
                  "21069387 34 16950282931474303330",
                  "21650355 55 18412261722842324657",
                  "22646028 28 17967253104672471354",
                  "23366157 5 17903362855168709581",
                  "23559900 14 18058752211809901524",
                  "24859131 72 18412542111107926454",
                  "26918003 58 18261105279323700879",
                  "2748010 2 17691144638179723645",
                  "2838139 119 13756693001766311763",
                  "4072396 5 18270135556360798699",
                  "5104073 3 18412259528451452440",
                  "58807428 26 18123770659803787379",
                  "7097593 13 18192994820745526034",
                  "90316 7 18411710863380298497",
                  "9709674 26 18199749141785716006"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35736, 10, -2 },
                  { 823, 10, -2 },
                  { 245, 10, -2 },
                  { 115, 10, -2 },
                  { 591, 10, -2 },
                  { 77, 10, -2 },
                  { -4, 10, -2 },
                  { -461, 10, -2 },
                  { 376, 10, -2 },
                  { -122, 10, -2 },
                  { 9, 10, -2 },
                  { 14, 10, -2 },
                  { -9, 10, -2 },
                  { -59, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 781409, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1969, 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 {
              2,
              6,
              5,
              8,
              7,
              1,
              3,
              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 {
          "28",
          "1 -0.18",
          "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 0.18",
          "2 0.05",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.4",
          "28 0.4",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "4 -0.88",
          "5 0.4",
          "6 -0.15",
          "7 0.23",
          "8 0.27",
          "9 -0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 {
          "5",
          "1 4 donor",
          "4 2 3 4 8 cation",
          "5 2 3 6 7 8 rings",
          "6 6 7 10 11 14 15 rings",
          "6 9 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 2
    }
  }
}