PC-Compounds ::= {
  {
    id {
      id cid 12303035
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17
      },
      aid2 {
        11,
        12,
        13,
        13,
        14,
        16,
        17,
        18,
        10,
        11,
        14,
        19,
        12,
        15,
        20,
        13,
        17,
        13,
        18,
        16,
        21,
        16,
        22,
        23,
        24,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 14,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 12,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 13,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 10,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 9,
        bottom 16,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 14,
        bottom 15,
        below 24,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 3096, 10, -4 },
              { 14567, 10, -4 },
              { 26466, 10, -4 },
              { -24, 10, -4 },
              { -31642, 10, -4 },
              { -35886, 10, -4 },
              { 20695, 10, -4 },
              { 27909, 10, -4 },
              { -8588, 10, -4 },
              { -5246, 10, -4 },
              { 4508, 10, -4 },
              { 9235, 10, -4 },
              { 9738, 10, -4 },
              { -21911, 10, -4 },
              { -16891, 10, -4 },
              { -2863, 10, -3 },
              { 14895, 10, -4 },
              { 1771, 10, -3 },
              { -9964, 10, -4 },
              { -5193, 10, -4 },
              { -20453, 10, -4 },
              { -14852, 10, -4 },
              { -18967, 10, -4 },
              { -36522, 10, -4 }
            },
            y {
              { -26891, 10, -4 },
              { 27055, 10, -4 },
              { -3013, 10, -4 },
              { 3248, 10, -4 },
              { -19874, 10, -4 },
              { 9022, 10, -4 },
              { -21684, 10, -4 },
              { 11807, 10, -4 },
              { -4995, 10, -4 },
              { 10377, 10, -4 },
              { -10866, 10, -4 },
              { 11109, 10, -4 },
              { 173, 10, -4 },
              { -5748, 10, -4 },
              { 17619, 10, -4 },
              { 7807, 10, -4 },
              { -9119, 10, -4 },
              { 3972, 10, -4 },
              { -8908, 10, -4 },
              { 13445, 10, -4 },
              { -6917, 10, -4 },
              { 19877, 10, -4 },
              { 27242, 10, -4 },
              { 10037, 10, -4 }
            },
            z {
              { 9212, 10, -4 },
              { 5783, 10, -4 },
              { 18544, 10, -4 },
              { 2669, 10, -3 },
              { -1097, 10, -4 },
              { -15429, 10, -4 },
              { -18402, 10, -4 },
              { -20472, 10, -4 },
              { -3927, 10, -4 },
              { -4822, 10, -4 },
              { 2367, 10, -4 },
              { 1004, 10, -4 },
              { 1212, 10, -3 },
              { 3608, 10, -4 },
              { 2022, 10, -4 },
              { 92, 10, -3 },
              { -8655, 10, -4 },
              { -9467, 10, -4 },
              { -1412, 10, -3 },
              { -15388, 10, -4 },
              { 14341, 10, -4 },
              { 12505, 10, -4 },
              { -2794, 10, -4 },
              { 8157, 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 "00BBBABB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 867153, 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 { 10203, 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 17168716343865290444",
                  "11578080 2 17415278322091544624",
                  "12423570 1 15018816596504337842",
                  "13132413 78 16590533571674437584",
                  "13140716 1 18336818784337455409",
                  "13299463 15 18127716978270136078",
                  "144361 1 18265918984295659304",
                  "14617773 55 17414183238247301018",
                  "14817 1 11968673776223248698",
                  "16945 1 18131075951896342981",
                  "19765921 60 17458355151436422317",
                  "20511035 2 17677040334672475504",
                  "20600515 1 17828180135192820216",
                  "21524375 3 17761488501280181624",
                  "22344851 12 12800378705968970050",
                  "22802520 49 18271537437279521343",
                  "2334 1 18263078988942947413",
                  "23419403 2 17124262131150517312",
                  "23526113 38 18268452228947970438",
                  "23559900 14 18340496595440889502",
                  "2748010 2 18336265759974112693",
                  "5845 1 8903607293667264920",
                  "81228 2 16910898197323752042"
                }
              },
              {
                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 },
                  { 45, 10, -1 },
                  { 259, 10, -2 },
                  { 21, 10, -1 },
                  { 318, 10, -2 },
                  { 53, 10, -2 },
                  { 44, 10, -2 },
                  { -25, 10, -2 },
                  { -18, 10, -1 },
                  { -35, 10, -2 },
                  { -14, 10, -2 },
                  { -136, 10, -2 },
                  { 4, 10, -2 },
                  { 37, 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 { 767145, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2255, 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 {
              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",
          "11 0.43",
          "12 0.43",
          "13 0.58",
          "14 0.29",
          "16 0.29",
          "2 -0.29",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
          "7 -0.14",
          "8 -0.14"
        }
      },
      {
        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 { 8, 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 15 16 rings",
          "7 9 10 11 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}