PC-Compounds ::= {
  {
    id {
      id cid 43518633
    },
    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
      },
      element {
        cl,
        f,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19
      },
      aid2 {
        17,
        16,
        5,
        6,
        8,
        11,
        20,
        9,
        10,
        12,
        26,
        27,
        9,
        13,
        10,
        12,
        15,
        16,
        14,
        14,
        21,
        22,
        17,
        23,
        18,
        19,
        19,
        24,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 38514, 10, -4 },
              { 26127, 10, -4 },
              { -3544, 10, -3 },
              { 5179, 10, -4 },
              { -21862, 10, -4 },
              { -41459, 10, -4 },
              { -4407, 10, -3 },
              { -7006, 10, -4 },
              { -19233, 10, -4 },
              { -31689, 10, -4 },
              { 18612, 10, -4 },
              { -32325, 10, -4 },
              { -7866, 10, -4 },
              { -19997, 10, -4 },
              { 21591, 10, -4 },
              { 28875, 10, -4 },
              { 34833, 10, -4 },
              { 42118, 10, -4 },
              { 45097, 10, -4 },
              { 4132, 10, -4 },
              { 1032, 10, -4 },
              { -19614, 10, -4 },
              { 13706, 10, -4 },
              { 50105, 10, -4 },
              { 55463, 10, -4 },
              { -44652, 10, -4 },
              { -527, 10, -2 }
            },
            y {
              { 26818, 10, -4 },
              { -24377, 10, -4 },
              { -18262, 10, -4 },
              { -905, 10, -3 },
              { -18467, 10, -4 },
              { -6722, 10, -4 },
              { 20495, 10, -4 },
              { -2195, 10, -4 },
              { -7031, 10, -4 },
              { 435, 10, -4 },
              { -472, 10, -3 },
              { 12979, 10, -4 },
              { 10353, 10, -4 },
              { 17623, 10, -4 },
              { 7479, 10, -4 },
              { -12632, 10, -4 },
              { 11767, 10, -4 },
              { -8345, 10, -4 },
              { 3853, 10, -4 },
              { -1882, 10, -3 },
              { 14853, 10, -4 },
              { 27255, 10, -4 },
              { 13646, 10, -4 },
              { -14509, 10, -4 },
              { 7066, 10, -4 },
              { 27185, 10, -4 },
              { 16711, 10, -4 }
            },
            z {
              { -13832, 10, -4 },
              { 11648, 10, -4 },
              { -11595, 10, -4 },
              { 1547, 10, -4 },
              { -8903, 10, -4 },
              { -6877, 10, -4 },
              { 6603, 10, -4 },
              { 2554, 10, -4 },
              { -2458, 10, -4 },
              { -117, 10, -3 },
              { 636, 10, -4 },
              { 5172, 10, -4 },
              { 8852, 10, -4 },
              { 10107, 10, -4 },
              { -5434, 10, -4 },
              { 5797, 10, -4 },
              { -6345, 10, -4 },
              { 4884, 10, -4 },
              { -1185, 10, -4 },
              { -1069, 10, -4 },
              { 13243, 10, -4 },
              { 15196, 10, -4 },
              { -9681, 10, -4 },
              { 8902, 10, -4 },
              { -1824, 10, -4 },
              { 14178, 10, -4 },
              { 2903, 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 "02980AA900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 654205, 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 { 45845, 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 {
                  "10062212 137 18412540998790219251",
                  "10498660 4 17989213641840132488",
                  "10616163 171 18272369780261532071",
                  "11578080 2 18122026936914673032",
                  "12107183 9 17834673799184504930",
                  "12173636 292 18058727992695371765",
                  "12236239 1 18410292497295126346",
                  "12403814 3 18260831454322307733",
                  "12553582 1 17843671399630990215",
                  "12788726 201 18130514114845756155",
                  "13167823 11 18410575080442204994",
                  "13583140 156 17678184797866016113",
                  "13760787 19 18413108333773458866",
                  "14386348 63 15841552980973105420",
                  "14790565 3 17843417189307459793",
                  "15342168 16 17677631884829347900",
                  "15442244 35 18193274092472449274",
                  "15669948 3 18130783469076831679",
                  "16752209 62 17988634207865474263",
                  "17492 89 18412545375188827367",
                  "18186145 218 17095243613884930514",
                  "18681886 176 18272928350175927650",
                  "19050596 39 18409448068339046232",
                  "200 152 18410005563536535670",
                  "20279233 1 15697995210953912092",
                  "20715895 44 17906168448034249673",
                  "21033648 29 15936682735608996828",
                  "21267235 1 18412833490142168926",
                  "21709351 56 18334293154667772820",
                  "2255824 54 18260269625371077658",
                  "23402539 116 18201995517324647004",
                  "23402655 69 18410577271276374748",
                  "23557571 272 17632578257993993186",
                  "23559900 14 17702672034123427190",
                  "23598288 3 18271812358415999159",
                  "23598291 2 18410014303989941190",
                  "2838139 119 17606386671804422517",
                  "3082319 5 18411419522668003914",
                  "312423 11 18411146835252662934",
                  "4409770 3 16246316939921443710",
                  "474 4 18041563641375703816",
                  "495365 180 15286176455048712056",
                  "5104073 3 18411417297922574186",
                  "57096353 35 18340768255494156132",
                  "573450 72 18342729698222958186",
                  "6034566 193 16737793672518166500",
                  "603831 33 18341607182834760382",
                  "633830 44 18261967322773956558",
                  "67856867 119 18338790217492406440",
                  "7097593 13 18194675960976229850",
                  "7615 1 18410568479203857336",
                  "77492 1 18409728447935721794",
                  "84936 182 18266743661457379000",
                  "9709674 26 18413113844370084574",
                  "9971528 1 18335700508487841890",
                  "9981440 41 17687463881789320208"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35981, 10, -2 },
                  { 955, 10, -2 },
                  { 24, 10, -1 },
                  { 108, 10, -2 },
                  { 61, 10, -2 },
                  { 43, 10, -2 },
                  { -9, 10, -2 },
                  { 193, 10, -2 },
                  { -114, 10, -2 },
                  { 56, 10, -2 },
                  { -16, 10, -2 },
                  { -6, 10, -2 },
                  { 8, 10, -2 },
                  { -27, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 781342, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1972, 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,
              5,
              20,
              30,
              15,
              14,
              24,
              10,
              3,
              17,
              22,
              11,
              2,
              6,
              26,
              12,
              7,
              21,
              4,
              25,
              9,
              8,
              27,
              18,
              28,
              13,
              29,
              16,
              19,
              23
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.18",
          "10 0.29",
          "11 0.1",
          "12 0.1",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.19",
          "17 0.18",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 0.4",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.4",
          "27 0.4",
          "3 0.24",
          "4 -0.6",
          "5 -0.41",
          "6 -0.41",
          "7 -0.9",
          "8 0.1",
          "9 0.29"
        }
      },
      {
        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 { 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 {
          "9",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "5 3 5 6 9 10 rings",
          "6 11 15 16 17 18 19 rings",
          "6 8 9 10 12 13 14 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 6
    }
  }
}