PC-Compounds ::= {
  {
    id {
      id cid 6494
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7
      },
      aid2 {
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        16,
        3,
        4,
        6,
        5,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        7,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 3,
        bottom 4,
        below 6,
        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
        },
        conformers {
          {
            x {
              { -3435, 10, -4 },
              { -162, 10, -4 },
              { -12812, 10, -4 },
              { 4259, 10, -4 },
              { -18778, 10, -4 },
              { 10944, 10, -4 },
              { 19985, 10, -4 },
              { -10676, 10, -4 },
              { -20608, 10, -4 },
              { 12853, 10, -4 },
              { 7079, 10, -4 },
              { -3734, 10, -4 },
              { -11782, 10, -4 },
              { -21571, 10, -4 },
              { -27817, 10, -4 },
              { -10802, 10, -4 },
              { 28001, 10, -4 }
            },
            y {
              { -7957, 10, -4 },
              { -4996, 10, -4 },
              { 781, 10, -4 },
              { -18179, 10, -4 },
              { 13019, 10, -4 },
              { 4716, 10, -4 },
              { 12617, 10, -4 },
              { 3299, 10, -4 },
              { -6949, 10, -4 },
              { -22447, 10, -4 },
              { -16836, 10, -4 },
              { -25664, 10, -4 },
              { 21431, 10, -4 },
              { 10846, 10, -4 },
              { 16217, 10, -4 },
              { -14308, 10, -4 },
              { 19627, 10, -4 }
            },
            z {
              { -13583, 10, -4 },
              { 51, 10, -4 },
              { 6697, 10, -4 },
              { 6412, 10, -4 },
              { -14, 10, -3 },
              { 227, 10, -4 },
              { 336, 10, -4 },
              { 17164, 10, -4 },
              { 6843, 10, -4 },
              { 1098, 10, -4 },
              { 16913, 10, -4 },
              { 5922, 10, -4 },
              { -139, 10, -4 },
              { -10495, 10, -4 },
              { 5148, 10, -4 },
              { -13608, 10, -4 },
              { 434, 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 "0000195E00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 73305, 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 { 20297, 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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                  "20096714 4 18413110545639535224",
                  "21040471 1 18336552706512480528",
                  "23552449 1 17690000458733910696",
                  "24536 1 17904474457018244616",
                  "29004967 10 17614277771465323235",
                  "5084963 1 18342470269329150152",
                  "5943 1 17623521503053435774"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13819, 10, -2 },
                  { 219, 10, -2 },
                  { 172, 10, -2 },
                  { 92, 10, -2 },
                  { 7, 10, -2 },
                  { 42, 10, -2 },
                  { -23, 10, -2 },
                  { -142, 10, -2 },
                  { 2, 10, -1 },
                  { -29, 10, -2 },
                  { 19, 10, -2 },
                  { 12, 10, -2 },
                  { 23, 10, -2 },
                  { -5, 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 { 252768, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 886, 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 {
              3,
              4,
              5,
              2,
              6,
              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 {
          "6",
          "1 -0.68",
          "16 0.4",
          "17 0.18",
          "2 0.48",
          "6 -0.2",
          "7 -0.18"
        }
      },
      {
        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 {
          "4",
          "1 1 acceptor",
          "1 1 donor",
          "1 5 hydrophobe",
          "1 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}