PC-Compounds ::= {
  {
    id {
      id cid 20395314
    },
    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 {
        cl,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        16,
        6,
        7,
        9,
        11,
        5,
        6,
        8,
        17,
        7,
        11,
        18,
        19,
        20,
        21,
        22,
        10,
        23,
        24,
        25,
        26,
        27,
        12,
        13,
        14,
        28,
        15,
        29,
        16,
        30,
        16,
        31
      },
      order {
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 8,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 7,
        bottom 11,
        below 18,
        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
        },
        conformers {
          {
            x {
              { -53132, 10, -4 },
              { 36029, 10, -4 },
              { 555, 10, -3 },
              { 13348, 10, -4 },
              { 1715, 10, -3 },
              { 26708, 10, -4 },
              { 32347, 10, -4 },
              { 3666, 10, -4 },
              { 49938, 10, -4 },
              { -10541, 10, -4 },
              { 1067, 10, -3 },
              { -18499, 10, -4 },
              { -15755, 10, -4 },
              { -3167, 10, -3 },
              { -28926, 10, -4 },
              { -36884, 10, -4 },
              { 8925, 10, -4 },
              { 1457, 10, -3 },
              { 29705, 10, -4 },
              { 26255, 10, -4 },
              { 36775, 10, -4 },
              { 35453, 10, -4 },
              { 4159, 10, -4 },
              { 6414, 10, -4 },
              { 52317, 10, -4 },
              { 52272, 10, -4 },
              { 56597, 10, -4 },
              { -14547, 10, -4 },
              { -9707, 10, -4 },
              { -37752, 10, -4 },
              { -3286, 10, -3 }
            },
            y {
              { 51, 10, -2 },
              { -5403, 10, -4 },
              { 28976, 10, -4 },
              { -51, 10, -2 },
              { 8088, 10, -4 },
              { -12338, 10, -4 },
              { 8728, 10, -4 },
              { -13321, 10, -4 },
              { -7767, 10, -4 },
              { -8729, 10, -4 },
              { 19755, 10, -4 },
              { -14383, 10, -4 },
              { 1202, 10, -4 },
              { -10108, 10, -4 },
              { 5478, 10, -4 },
              { -177, 10, -4 },
              { -3224, 10, -4 },
              { 7747, 10, -4 },
              { -11197, 10, -4 },
              { -23046, 10, -4 },
              { 14632, 10, -4 },
              { 13128, 10, -4 },
              { -23891, 10, -4 },
              { -13209, 10, -4 },
              { -18431, 10, -4 },
              { -447, 10, -3 },
              { -2492, 10, -4 },
              { -22108, 10, -4 },
              { 5651, 10, -4 },
              { -14598, 10, -4 },
              { 13214, 10, -4 }
            },
            z {
              { 229, 10, -3 },
              { -3134, 10, -4 },
              { 752, 10, -3 },
              { 3583, 10, -4 },
              { -3435, 10, -4 },
              { 5782, 10, -4 },
              { -2209, 10, -4 },
              { -4901, 10, -4 },
              { 441, 10, -4 },
              { -3107, 10, -4 },
              { 2684, 10, -4 },
              { 6856, 10, -4 },
              { -114, 10, -2 },
              { 8526, 10, -4 },
              { -9729, 10, -4 },
              { 235, 10, -4 },
              { 13471, 10, -4 },
              { -14099, 10, -4 },
              { 16286, 10, -4 },
              { 355, 10, -3 },
              { -10307, 10, -4 },
              { 7367, 10, -4 },
              { -1954, 10, -4 },
              { -15527, 10, -4 },
              { -345, 10, -4 },
              { 1063, 10, -3 },
              { -6475, 10, -4 },
              { 13399, 10, -4 },
              { -19253, 10, -4 },
              { 16337, 10, -4 },
              { -16274, 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 "0137353200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 368849, 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 { 20297, 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 18409162208311476482",
                  "10366900 7 17822288011551990627",
                  "104564 63 18200033911150236840",
                  "11471102 20 18411135857141966772",
                  "12011746 2 18187642488483187741",
                  "12236239 1 17203607073329845847",
                  "12251169 10 18040719173290164239",
                  "124424 183 18407758140225907807",
                  "12507557 5 18343022216061461107",
                  "12507560 18 18260269624769444539",
                  "12633257 1 18337967743976282651",
                  "13134695 92 18130782391214438384",
                  "14115302 16 18041288728623471780",
                  "15048467 5 17675930906392506894",
                  "15196674 1 18336548312560288165",
                  "15238133 3 18338813216678448493",
                  "15295992 7 18340209691166704153",
                  "15653759 3 17821444681463738599",
                  "15775835 57 18336549425067613791",
                  "17802600 8 18408317804935373733",
                  "17804303 29 18260553350509542839",
                  "18522853 276 18341612603004269080",
                  "200 152 18131063862164973431",
                  "20233049 118 18407758131931346468",
                  "20671657 1 18196653114584306157",
                  "21267235 1 18337399257604476182",
                  "21618674 57 18113054913599413355",
                  "23175994 123 18412831265517537964",
                  "23402539 116 17989198231254478766",
                  "23559900 14 17894628201568794023",
                  "3286 77 18338797948095623775",
                  "5104073 3 18261111927869584065",
                  "6438718 38 17631171870958894281",
                  "74978 22 18128813221359312351",
                  "7832392 63 18200025282560588350",
                  "81228 2 18198352745329350424",
                  "8809292 202 18113622312880763122"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32118, 10, -2 },
                  { 883, 10, -2 },
                  { 192, 10, -2 },
                  { 93, 10, -2 },
                  { 156, 10, -2 },
                  { 12, 10, -1 },
                  { 7, 10, -2 },
                  { -77, 10, -2 },
                  { -45, 10, -2 },
                  { -7, 10, -1 },
                  { -52, 10, -2 },
                  { 39, 10, -2 },
                  { 3, 10, -2 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 661233, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1858, 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,
              22,
              17,
              21,
              7,
              14,
              18,
              4,
              12,
              19,
              15,
              10,
              13,
              11,
              20,
              5,
              8,
              16,
              9,
              3,
              2,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.18",
          "10 -0.14",
          "11 0.36",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.18",
          "2 -0.81",
          "28 0.15",
          "29 0.15",
          "3 -0.56",
          "30 0.15",
          "31 0.15",
          "5 0.2",
          "6 0.27",
          "7 0.27",
          "8 0.14",
          "9 0.27"
        }
      },
      {
        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 { 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 {
          "4",
          "1 2 cation",
          "1 3 acceptor",
          "5 2 4 5 6 7 rings",
          "6 10 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}