PC-Compounds ::= {
  {
    id {
      id cid 73983
    },
    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
      },
      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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18
      },
      aid2 {
        9,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        10,
        12,
        13,
        15,
        16,
        17,
        12,
        14,
        15,
        14,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 12,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 12,
        bottom 14,
        below 15,
        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
        },
        conformers {
          {
            x {
              { -7367, 10, -4 },
              { 5077, 10, -4 },
              { -1394, 10, -3 },
              { 13209, 10, -4 },
              { 10258, 10, -4 },
              { 23469, 10, -4 },
              { 29567, 10, -4 },
              { 13221, 10, -4 },
              { -3561, 10, -4 },
              { -15908, 10, -4 },
              { 1713, 10, -4 },
              { -799, 10, -4 },
              { 10236, 10, -4 },
              { 13253, 10, -4 },
              { -1177, 10, -3 },
              { -29916, 10, -4 },
              { -17751, 10, -4 },
              { -18993, 10, -4 },
              { -33166, 10, -4 },
              { -37532, 10, -4 },
              { -30583, 10, -4 },
              { -10455, 10, -4 },
              { -27457, 10, -4 },
              { -17641, 10, -4 },
              { -28395, 10, -4 },
              { -15744, 10, -4 }
            },
            y {
              { 21178, 10, -4 },
              { -29498, 10, -4 },
              { -13494, 10, -4 },
              { -7747, 10, -4 },
              { 24921, 10, -4 },
              { 17425, 10, -4 },
              { -9964, 10, -4 },
              { -348, 10, -3 },
              { 8566, 10, -4 },
              { 5599, 10, -4 },
              { -12076, 10, -4 },
              { -585, 10, -3 },
              { 11253, 10, -4 },
              { -3157, 10, -4 },
              { -8496, 10, -4 },
              { 6271, 10, -4 },
              { 14779, 10, -4 },
              { -16231, 10, -4 },
              { 16706, 10, -4 },
              { 1209, 10, -4 },
              { 2061, 10, -4 },
              { 12995, 10, -4 },
              { 13014, 10, -4 },
              { 25343, 10, -4 },
              { -12753, 10, -4 },
              { -26121, 10, -4 }
            },
            z {
              { 1833, 10, -3 },
              { -989, 10, -4 },
              { 22348, 10, -4 },
              { 24065, 10, -4 },
              { -13214, 10, -4 },
              { 9837, 10, -4 },
              { -3564, 10, -4 },
              { -25766, 10, -4 },
              { 6442, 10, -4 },
              { -3432, 10, -4 },
              { -1202, 10, -4 },
              { 12822, 10, -4 },
              { -1463, 10, -4 },
              { -7624, 10, -4 },
              { -7985, 10, -4 },
              { 3356, 10, -4 },
              { -15716, 10, -4 },
              { -16244, 10, -4 },
              { 4398, 10, -4 },
              { -2695, 10, -4 },
              { 13336, 10, -4 },
              { -23633, 10, -4 },
              { -20552, 10, -4 },
              { -12833, 10, -4 },
              { -20388, 10, -4 },
              { -19243, 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 "000120FF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1169658, 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 { 10148, 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 17169837660894263884",
                  "12423570 1 18336538434251870365",
                  "13024252 1 11793924729983191447",
                  "141345 1 14662445060715080265",
                  "144361 1 16604905098997732068",
                  "14817 1 12067121947177553766",
                  "15557651 10 14350517387238988644",
                  "16945 1 11466104831054812729",
                  "22344851 12 14804068506292088007",
                  "22344851 262 14455005476032887384",
                  "22344851 341 10895579268245548038",
                  "2334 1 9906508055893718902",
                  "23419403 2 12218329689901696415",
                  "2748010 2 16541560666421576895",
                  "5084963 1 17969238770990040061",
                  "54276843 12 14976609128047337157",
                  "5845 1 7940650264227553754"
                }
              },
              {
                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 },
                  { 309, 10, -2 },
                  { 269, 10, -2 },
                  { 247, 10, -2 },
                  { 3, 10, -2 },
                  { 4, 10, -2 },
                  { -32, 10, -2 },
                  { -26, 10, -2 },
                  { 28, 10, -2 },
                  { 33, 10, -2 },
                  { 2, 10, -2 },
                  { 4, 10, -2 },
                  { 14, 10, -2 },
                  { 3, 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 { 738977, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2341, 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,
              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 {
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          "1 -0.29",
          "10 0.14",
          "11 0.43",
          "12 0.58",
          "13 0.58",
          "14 0.58",
          "15 -0.28",
          "18 -0.3",
          "2 -0.29",
          "25 0.15",
          "26 0.15",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
          "7 -0.29",
          "8 -0.29",
          "9 0.29"
        }
      },
      {
        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",
          "3 10 16 17 hydrophobe",
          "7 9 10 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}