PC-Compounds ::= {
  {
    id {
      id cid 67907487
    },
    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
      },
      element {
        o,
        n,
        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,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        18
      },
      aid2 {
        19,
        6,
        7,
        10,
        9,
        10,
        17,
        18,
        19,
        30,
        31,
        8,
        20,
        21,
        9,
        13,
        11,
        12,
        17,
        22,
        15,
        23,
        16,
        24,
        18,
        25,
        15,
        16,
        19,
        26,
        27,
        28,
        29
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          31
        },
        conformers {
          {
            x {
              { 49412, 10, -4 },
              { -16503, 10, -4 },
              { -32156, 10, -4 },
              { -40139, 10, -4 },
              { 51886, 10, -4 },
              { -5437, 10, -4 },
              { -23106, 10, -4 },
              { 7751, 10, -4 },
              { -32818, 10, -4 },
              { -22272, 10, -4 },
              { 15193, 10, -4 },
              { 12505, 10, -4 },
              { -21511, 10, -4 },
              { 32141, 10, -4 },
              { 27388, 10, -4 },
              { 24699, 10, -4 },
              { -41385, 10, -4 },
              { -305, 10, -2 },
              { 44852, 10, -4 },
              { -7971, 10, -4 },
              { -4725, 10, -4 },
              { -1889, 10, -3 },
              { 11602, 10, -4 },
              { 6907, 10, -4 },
              { -14002, 10, -4 },
              { 32626, 10, -4 },
              { 282, 10, -2 },
              { -49203, 10, -4 },
              { -30154, 10, -4 },
              { 48945, 10, -4 },
              { 60819, 10, -4 }
            },
            y {
              { -615, 10, -4 },
              { 10925, 10, -4 },
              { 16096, 10, -4 },
              { -19979, 10, -4 },
              { -14844, 10, -4 },
              { 12757, 10, -4 },
              { -804, 10, -4 },
              { 8042, 10, -4 },
              { 2688, 10, -4 },
              { 20728, 10, -4 },
              { -1571, 10, -4 },
              { 13292, 10, -4 },
              { -13729, 10, -4 },
              { -683, 10, -4 },
              { -5933, 10, -4 },
              { 8931, 10, -4 },
              { -723, 10, -3 },
              { -22838, 10, -4 },
              { -5234, 10, -4 },
              { 7522, 10, -4 },
              { 23417, 10, -4 },
              { 30999, 10, -4 },
              { -5742, 10, -4 },
              { 20862, 10, -4 },
              { -16518, 10, -4 },
              { -13406, 10, -4 },
              { 13185, 10, -4 },
              { -5372, 10, -4 },
              { -33254, 10, -4 },
              { -19089, 10, -4 },
              { -18136, 10, -4 }
            },
            z {
              { -17182, 10, -4 },
              { 5693, 10, -4 },
              { -9221, 10, -4 },
              { -6563, 10, -4 },
              { 63, 10, -3 },
              { 14791, 10, -4 },
              { 309, 10, -3 },
              { 9187, 10, -4 },
              { -6238, 10, -4 },
              { -1897, 10, -4 },
              { 16028, 10, -4 },
              { -283, 10, -3 },
              { 7897, 10, -4 },
              { -1168, 10, -4 },
              { 10849, 10, -4 },
              { -8007, 10, -4 },
              { -1102, 10, -3 },
              { 2536, 10, -4 },
              { -6575, 10, -4 },
              { 24088, 10, -4 },
              { 17274, 10, -4 },
              { -1697, 10, -4 },
              { 25398, 10, -4 },
              { -825, 10, -3 },
              { 1516, 10, -3 },
              { 16686, 10, -4 },
              { -17375, 10, -4 },
              { -18277, 10, -4 },
              { 5602, 10, -4 },
              { 9329, 10, -4 },
              { -2898, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "040C2F9F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 470228, 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 { 35636, 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 {
                  "10498660 4 13984657066302438967",
                  "10968037 57 17846215635325443015",
                  "11046707 91 18202003235027417427",
                  "11543360 7 18334864930758069940",
                  "11552529 35 12102688975531568924",
                  "11796584 16 18058449799231846582",
                  "12363563 72 17632578270552029289",
                  "12553582 1 18335417993564628169",
                  "12633257 1 11887956570423520379",
                  "12644460 14 15410317954271865922",
                  "12670546 177 18187652414057747716",
                  "12707595 3 17989485259724168824",
                  "12892183 10 11815627401556276237",
                  "13296908 3 17846210085578512257",
                  "13544653 18 16774080648658082440",
                  "13675066 3 8430314637043375760",
                  "14178342 30 11455890286486936997",
                  "14251758 9 8502389797729737240",
                  "14251764 30 17898587616208756443",
                  "14341114 328 11527943491141719142",
                  "14386348 63 17632578244766329863",
                  "15209294 21 10519985954732455252",
                  "16752209 62 18336813248071850211",
                  "17870717 6 18342463607887511407",
                  "1813 80 15554181345294787632",
                  "18186145 218 14924235902219704696",
                  "19050596 39 12103558710254932813",
                  "193927 3 17846789515669412894",
                  "19862831 5 17822005432335823753",
                  "20681677 155 18340488854987091161",
                  "20693207 138 18343292691152640465",
                  "20871999 31 18335422365435231104",
                  "21065199 12 10303823093724392341",
                  "21634736 98 18115588282763187700",
                  "21713013 43 18115579478365204207",
                  "22393880 68 18259979362611327700",
                  "22646028 28 17917713517197559750",
                  "231179 274 13551473670352087692",
                  "23379529 103 18196946671510151590",
                  "23402655 69 17386000633355653412",
                  "23403322 49 18272932726003959655",
                  "23557571 272 18267848627213644849",
                  "23559900 14 18340756130701830720",
                  "23598291 2 17532920623932753466",
                  "25 1 15936692571221403984",
                  "25122255 55 17773607018669395070",
                  "27216 239 10881404240187102269",
                  "3082319 5 17822005419477419049",
                  "3286 77 16845010233749365227",
                  "3737641 26 14187919306328054892",
                  "4028521 119 15213016050726811741",
                  "4921388 177 18410864243636982001",
                  "59027123 10 17894638036964813380",
                  "6669772 16 17054984103041487800",
                  "90316 7 12391520806002517283",
                  "9709674 26 18266451182293810489"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36522, 10, -2 },
                  { 966, 10, -2 },
                  { 2, 10, 0 },
                  { 136, 10, -2 },
                  { 677, 10, -2 },
                  { 24, 10, -2 },
                  { -12, 10, -2 },
                  { 445, 10, -2 },
                  { 432, 10, -2 },
                  { -196, 10, -2 },
                  { 1, 10, -2 },
                  { 57, 10, -2 },
                  { -8, 10, -2 },
                  { -6, 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 { 808391, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1971, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              12,
              14,
              9,
              20,
              15,
              8,
              17,
              4,
              11,
              16,
              19,
              10,
              18,
              3,
              7,
              6,
              13,
              2,
              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 {
          "29",
          "1 -0.57",
          "10 0.04",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.16",
          "18 0.16",
          "19 0.54",
          "2 0.05",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.37",
          "31 0.37",
          "4 -0.62",
          "5 -0.8",
          "6 0.4",
          "7 -0.15",
          "8 -0.14",
          "9 0.23"
        }
      },
      {
        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 { 3, 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 {
          "7",
          "1 1 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 2 3 10 cation",
          "5 2 3 7 9 10 rings",
          "6 4 7 9 13 17 18 rings",
          "6 8 11 12 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}