PC-Compounds ::= {
  {
    id {
      id cid 21724137
    },
    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,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        19
      },
      aid2 {
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        12,
        13,
        16,
        14,
        19,
        15,
        17,
        15,
        18,
        21,
        20,
        22,
        18,
        20
      },
      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 11,
        above 1,
        top 13,
        bottom 12,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 14,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 15,
        bottom 11,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 12,
        bottom 15,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 13,
        bottom 14,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 11,
        bottom 20,
        below 22,
        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
        },
        conformers {
          {
            x {
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              { -14034, 10, -4 },
              { -18617, 10, -4 },
              { -35973, 10, -4 },
              { 31429, 10, -4 },
              { -10345, 10, -4 },
              { -14032, 10, -4 },
              { 16415, 10, -4 },
              { 33024, 10, -4 },
              { 4819, 10, -4 },
              { 3623, 10, -4 },
              { -9325, 10, -4 },
              { -113, 10, -2 },
              { -18512, 10, -4 },
              { 17199, 10, -4 },
              { -10774, 10, -4 },
              { -12218, 10, -4 },
              { 14398, 10, -4 },
              { 21178, 10, -4 },
              { -17751, 10, -4 },
              { 14634, 10, -4 }
            },
            y {
              { -22441, 10, -4 },
              { 7116, 10, -4 },
              { -2914, 10, -3 },
              { 22064, 10, -4 },
              { -5137, 10, -4 },
              { -20068, 10, -4 },
              { -807, 10, -3 },
              { 23581, 10, -4 },
              { 28652, 10, -4 },
              { 7888, 10, -4 },
              { -10518, 10, -4 },
              { 4839, 10, -4 },
              { -12472, 10, -4 },
              { 8563, 10, -4 },
              { -5004, 10, -4 },
              { -11031, 10, -4 },
              { -3154, 10, -4 },
              { 9266, 10, -4 },
              { 11696, 10, -4 },
              { 3369, 10, -4 },
              { -8643, 10, -4 },
              { -15481, 10, -4 }
            },
            z {
              { 19027, 10, -4 },
              { 2776, 10, -3 },
              { -4975, 10, -4 },
              { 14799, 10, -4 },
              { 4442, 10, -4 },
              { 1894, 10, -4 },
              { -2982, 10, -3 },
              { -17788, 10, -4 },
              { 3152, 10, -4 },
              { -17067, 10, -4 },
              { 5341, 10, -4 },
              { 10292, 10, -4 },
              { -1723, 10, -4 },
              { 6237, 10, -4 },
              { 8421, 10, -4 },
              { -4225, 10, -4 },
              { -13605, 10, -4 },
              { -8897, 10, -4 },
              { 2332, 10, -4 },
              { -5599, 10, -4 },
              { 18713, 10, -4 },
              { -13877, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "014B7BE900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 947628, 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 { 10339, 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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                  "14142880 1 18046935902201867676",
                  "144361 1 15317142705301445033",
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                  "15557651 10 18116455681346928300",
                  "16945 1 18200051627731739475",
                  "18981168 100 17532353306024180156",
                  "20691752 17 18044364161314811235",
                  "22344851 341 17984426497224903410",
                  "2334 1 17620202365401659128",
                  "23419403 2 18187914105935122975",
                  "23559900 14 18129680599855204092",
                  "2748010 2 18194945362556648096",
                  "3286 77 18260838080892135250",
                  "54276843 12 17774724134634348091",
                  "5845 1 11430679374215058602",
                  "9999458 23 18189349020671068003"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 43029, 10, -2 },
                  { 389, 10, -2 },
                  { 299, 10, -2 },
                  { 242, 10, -2 },
                  { 93, 10, -2 },
                  { 1, 10, -1 },
                  { -36, 10, -2 },
                  { -27, 10, -2 },
                  { -67, 10, -2 },
                  { 11, 10, -2 },
                  { 24, 10, -2 },
                  { -22, 10, -2 },
                  { 23, 10, -2 },
                  { -42, 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 { 853962, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2565, 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 "2010.07.16"
            },
            value ivec {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "10 -0.14",
          "11 0.29",
          "12 0.43",
          "13 0.43",
          "14 0.43",
          "15 0.29",
          "16 0.43",
          "2 -0.29",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
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      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
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      {
        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 {
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          "7 11 12 13 14 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 6,
      atom-chiral-def 4,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}