PC-Compounds ::= {
  {
    id {
      id cid 23436906
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10
      },
      aid2 {
        7,
        4,
        9,
        4,
        5,
        6,
        11,
        7,
        12,
        13,
        14,
        15,
        16,
        17,
        8,
        10,
        18,
        10,
        19,
        20
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -1179, 10, -4 },
              { -1294, 10, -4 },
              { 17222, 10, -4 },
              { 2463, 10, -4 },
              { 24039, 10, -4 },
              { 24045, 10, -4 },
              { -641, 10, -3 },
              { -20015, 10, -4 },
              { -14599, 10, -4 },
              { -24271, 10, -4 },
              { 19652, 10, -4 },
              { 23024, 10, -4 },
              { 34729, 10, -4 },
              { 19599, 10, -4 },
              { 23029, 10, -4 },
              { 19609, 10, -4 },
              { 34735, 10, -4 },
              { -27415, 10, -4 },
              { -17396, 10, -4 },
              { -34824, 10, -4 }
            },
            y {
              { 26297, 10, -4 },
              { -13721, 10, -4 },
              { 1591, 10, -4 },
              { -734, 10, -4 },
              { -4035, 10, -4 },
              { -4025, 10, -4 },
              { 9909, 10, -4 },
              { 7038, 10, -4 },
              { -16121, 10, -4 },
              { -62, 10, -2 },
              { 1225, 10, -3 },
              { -14928, 10, -4 },
              { -1647, 10, -4 },
              { 251, 10, -4 },
              { -14918, 10, -4 },
              { 269, 10, -4 },
              { -1639, 10, -4 },
              { 14998, 10, -4 },
              { -26604, 10, -4 },
              { -8674, 10, -4 }
            },
            z {
              { -4, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { -12605, 10, -4 },
              { 12604, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -6, 10, -4 },
              { -1321, 10, -3 },
              { -12631, 10, -4 },
              { -21658, 10, -4 },
              { 13218, 10, -4 },
              { 21656, 10, -4 },
              { 12623, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { -1, 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 "01659E6A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 23041, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 15223, 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 {
                  "10857977 72 18342448279096419275",
                  "12423570 1 11607108281181314420",
                  "12524768 44 18271525402585985476",
                  "12716758 59 18053950554400321862",
                  "15310529 11 16805045124809676223",
                  "161256 15 17759817226752406503",
                  "16945 1 18410575054825148165",
                  "18185500 45 18261388979035318762",
                  "20645464 45 17917418822554332738",
                  "20645477 70 17691966386042164095",
                  "20711985 344 18268721519144283492",
                  "21040471 1 17978228257762800416",
                  "22802520 49 17985288303729556758",
                  "23211744 25 17465403188542340556",
                  "23552423 10 17828764280825541685",
                  "241688 4 18341058444891055361",
                  "2748010 2 18339639052852654917",
                  "29004967 10 16630526236939395442",
                  "369184 2 18336531776946832738",
                  "5084963 1 18058174929487211724"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20268, 10, -2 },
                  { 336, 10, -2 },
                  { 201, 10, -2 },
                  { 94, 10, -2 },
                  { 73, 10, -2 },
                  { 13, 10, -1 },
                  { 0, 10, 0 },
                  { -94, 10, -2 },
                  { 0, 10, 0 },
                  { -69, 10, -2 },
                  { 0, 10, 0 },
                  { 78, 10, -2 },
                  { -12, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 403227, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1205, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.18",
          "10 -0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.62",
          "20 0.15",
          "3 0.14",
          "4 0.17",
          "7 0.18",
          "8 -0.15",
          "9 0.16"
        }
      },
      {
        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 { 1, 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 {
          "3",
          "1 2 acceptor",
          "3 3 5 6 hydrophobe",
          "6 2 4 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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 2
    }
  }
}