PC-Compounds ::= {
  {
    id {
      id cid 70467948
    },
    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,
        f,
        f,
        f,
        o,
        o,
        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,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18
      },
      aid2 {
        13,
        16,
        16,
        16,
        12,
        30,
        12,
        8,
        9,
        12,
        19,
        10,
        20,
        21,
        11,
        13,
        14,
        22,
        23,
        15,
        16,
        17,
        24,
        25,
        26,
        18,
        27,
        18,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 12,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 10118, 10, -4 },
              { -27814, 10, -4 },
              { -7445, 10, -4 },
              { -11002, 10, -4 },
              { 6437, 10, -4 },
              { 25883, 10, -4 },
              { 9268, 10, -4 },
              { 19867, 10, -4 },
              { -3796, 10, -4 },
              { 30419, 10, -4 },
              { -15524, 10, -4 },
              { 14936, 10, -4 },
              { -4165, 10, -4 },
              { 40113, 10, -4 },
              { -27621, 10, -4 },
              { -15423, 10, -4 },
              { -16261, 10, -4 },
              { -27989, 10, -4 },
              { 7966, 10, -4 },
              { 25294, 10, -4 },
              { 14869, 10, -4 },
              { 36032, 10, -4 },
              { 25528, 10, -4 },
              { 34856, 10, -4 },
              { 4544, 10, -3 },
              { 47535, 10, -4 },
              { -36884, 10, -4 },
              { -16721, 10, -4 },
              { -37407, 10, -4 },
              { 10157, 10, -4 }
            },
            y {
              { -28438, 10, -4 },
              { 22775, 10, -4 },
              { 24192, 10, -4 },
              { 20466, 10, -4 },
              { -1645, 10, -4 },
              { -8859, 10, -4 },
              { 1848, 10, -4 },
              { 718, 10, -4 },
              { -5044, 10, -4 },
              { 11807, 10, -4 },
              { 2479, 10, -4 },
              { -3522, 10, -4 },
              { -18764, 10, -4 },
              { 10919, 10, -4 },
              { -3718, 10, -4 },
              { 17187, 10, -4 },
              { -24962, 10, -4 },
              { -17438, 10, -4 },
              { 12528, 10, -4 },
              { -8764, 10, -4 },
              { 1386, 10, -4 },
              { 11195, 10, -4 },
              { 21617, 10, -4 },
              { 11895, 10, -4 },
              { 1356, 10, -4 },
              { 1894, 10, -3 },
              { 193, 10, -3 },
              { -35645, 10, -4 },
              { -22266, 10, -4 },
              { -5087, 10, -4 }
            },
            z {
              { 2936, 10, -4 },
              { 316, 10, -4 },
              { 7791, 10, -4 },
              { -13276, 10, -4 },
              { -25786, 10, -4 },
              { -1659, 10, -3 },
              { -2263, 10, -4 },
              { 8909, 10, -4 },
              { 1176, 10, -4 },
              { 8265, 10, -4 },
              { 183, 10, -3 },
              { -15345, 10, -4 },
              { 366, 10, -3 },
              { 19952, 10, -4 },
              { 4966, 10, -4 },
              { -787, 10, -4 },
              { 6796, 10, -4 },
              { 745, 10, -3 },
              { -4115, 10, -4 },
              { 8796, 10, -4 },
              { 18668, 10, -4 },
              { -1121, 10, -4 },
              { 8487, 10, -4 },
              { 29504, 10, -4 },
              { 19915, 10, -4 },
              { 19331, 10, -4 },
              { 5533, 10, -4 },
              { 8756, 10, -4 },
              { 9891, 10, -4 },
              { -34185, 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 "0433416C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 378699, 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 { 2543, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11132069 177 17986107633091782226",
                  "12423570 1 9381245860969861438",
                  "13083527 12 17119724506687382071",
                  "13132413 78 17611464533473820692",
                  "13140716 1 17975985576855820707",
                  "13296909 8 17969201452235619368",
                  "13898156 1 17531260494682301830",
                  "14614273 12 18334285449285459801",
                  "14817 1 13957459404838310702",
                  "15219456 202 17988931071757063360",
                  "15852999 172 17825359943749538135",
                  "16945 1 18261967313941571371",
                  "17780758 139 17757224364234775752",
                  "19049666 15 18200323108678404282",
                  "20388701 513 18337672026376302123",
                  "20511035 2 17972892358220039851",
                  "20600515 1 18192714659917810945",
                  "21296965 12 17917134113519813648",
                  "21650355 55 18047738592670767762",
                  "22112679 90 17385448726026589028",
                  "22802520 49 18057904470906462502",
                  "2334 1 17615985730120377115",
                  "23402539 116 18055337296129642503",
                  "23419403 2 17774181040620541956",
                  "23526113 38 17628372475720632542",
                  "23557571 272 18341061812076726443",
                  "23559900 14 18339093648362708806",
                  "2748010 2 18190191083385271187",
                  "350125 39 17974583398539563363",
                  "5255222 1 18121519976206929419",
                  "77492 1 17168430462267815190",
                  "81228 2 18336282209682967403",
                  "84936 182 17401757532540677481",
                  "84936 31 16413821342732166228",
                  "90316 7 18191292982498042440"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33874, 10, -2 },
                  { 475, 10, -2 },
                  { 286, 10, -2 },
                  { 165, 10, -2 },
                  { 304, 10, -2 },
                  { 5, 10, -2 },
                  { -93, 10, -2 },
                  { 72, 10, -2 },
                  { 26, 10, -1 },
                  { -165, 10, -2 },
                  { 26, 10, -2 },
                  { 147, 10, -2 },
                  { 1, 10, -2 },
                  { 103, 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 { 697566, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1962, 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,
              8,
              9,
              6,
              14,
              2,
              5,
              12,
              10,
              11,
              7,
              15,
              4,
              3,
              13
            }
          }
        }
      }
    },
    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",
          "11 -0.14",
          "12 0.66",
          "13 0.18",
          "15 -0.15",
          "16 1.16",
          "17 -0.15",
          "18 -0.15",
          "2 -0.34",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.34",
          "30 0.5",
          "4 -0.34",
          "5 -0.65",
          "6 -0.57",
          "7 0.2",
          "9 -0.14"
        }
      },
      {
        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 { 5, 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 14 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 5 6 12 anion",
          "6 9 11 13 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}