PC-Compounds ::= {
  {
    id {
      id cid 21677592
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        17
      },
      aid2 {
        9,
        10,
        11,
        12,
        15,
        16,
        17,
        18,
        10,
        11,
        14,
        12,
        17,
        13,
        15,
        13,
        16,
        19,
        20,
        18,
        21,
        22,
        16,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 11,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 12,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 9,
        bottom 13,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 4,
        top 13,
        bottom 10,
        below 16,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
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              { -12812, 10, -4 },
              { 30684, 10, -4 },
              { 5, 10, -3 },
              { 19447, 10, -4 },
              { 567, 10, -4 },
              { -30147, 10, -4 },
              { -27708, 10, -4 },
              { 2793, 10, -4 },
              { -64, 10, -2 },
              { 16148, 10, -4 },
              { 3501, 10, -4 },
              { 16999, 10, -4 },
              { -4869, 10, -4 },
              { 13919, 10, -4 },
              { 6548, 10, -4 },
              { -17853, 10, -4 },
              { -16899, 10, -4 },
              { 25579, 10, -4 },
              { 17223, 10, -4 },
              { -8151, 10, -4 },
              { 1145, 10, -4 }
            },
            y {
              { -24228, 10, -4 },
              { -1191, 10, -4 },
              { -14813, 10, -4 },
              { 26989, 10, -4 },
              { 994, 10, -4 },
              { 27337, 10, -4 },
              { 11238, 10, -4 },
              { -14993, 10, -4 },
              { -12284, 10, -4 },
              { 164, 10, -4 },
              { -4989, 10, -4 },
              { 12339, 10, -4 },
              { 5961, 10, -4 },
              { -19541, 10, -4 },
              { 4133, 10, -4 },
              { 14476, 10, -4 },
              { -614, 10, -4 },
              { -10979, 10, -4 },
              { 12724, 10, -4 },
              { 2108, 10, -4 },
              { -29588, 10, -4 },
              { -20574, 10, -4 }
            },
            z {
              { 18283, 10, -4 },
              { 26314, 10, -4 },
              { -12, 10, -3 },
              { 16873, 10, -4 },
              { -26694, 10, -4 },
              { -16118, 10, -4 },
              { -131, 10, -4 },
              { -21005, 10, -4 },
              { 5088, 10, -4 },
              { 9593, 10, -4 },
              { 895, 10, -4 },
              { 7827, 10, -4 },
              { 11774, 10, -4 },
              { -6197, 10, -4 },
              { -10982, 10, -4 },
              { -6846, 10, -4 },
              { -104, 10, -4 },
              { -8451, 10, -4 },
              { 10505, 10, -4 },
              { 22029, 10, -4 },
              { -3279, 10, -4 },
              { -15278, 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 "014AC61800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 818071, 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 { 10328, 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 {
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                  "10948715 1 16741988962054410788",
                  "11578080 2 17689949571993283488",
                  "12423570 1 17901938652080433889",
                  "13024252 1 16952268520841540138",
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                  "144361 1 17615982010087601562",
                  "14761567 1 17974305496859838774",
                  "14817 1 13853399438284250286",
                  "15852999 172 17399765668484190667",
                  "16945 1 17697573830322264730",
                  "18981168 100 17536044594392344165",
                  "22112679 90 17988380220478777050",
                  "22344851 12 13028009575711843226",
                  "23419403 2 16912231024280458003",
                  "23559900 14 17703219604347885994",
                  "2748010 2 18261383498694030787",
                  "3060560 45 18057596574019103381",
                  "430814 3 16299243477911202301",
                  "54276843 12 17692303712118704024",
                  "5845 1 11934214875977385453",
                  "9999458 23 16672812496244478729"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 38539, 10, -2 },
                  { 328, 10, -2 },
                  { 275, 10, -2 },
                  { 254, 10, -2 },
                  { 55, 10, -2 },
                  { 85, 10, -2 },
                  { 16, 10, -2 },
                  { -1, 10, 0 },
                  { 127, 10, -2 },
                  { 2, 10, -2 },
                  { -19, 10, -2 },
                  { 24, 10, -2 },
                  { 3, 10, -2 },
                  { -86, 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 { 778669, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 227, 10, 0 }
              }
            }
          }
        },
        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 "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.29",
          "10 0.43",
          "11 0.43",
          "12 0.43",
          "14 0.14",
          "2 -0.29",
          "3 -0.29",
          "4 -0.29",
          "5 -0.14",
          "6 -0.14",
          "7 -0.14",
          "8 -0.14",
          "9 0.29"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 4, 10, -1 }
      },
      {
        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 {
          "2",
          "5 9 10 14 17 18 rings",
          "7 9 10 11 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}