PC-Compounds ::= {
  {
    id {
      id cid 3034683
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        s,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        7,
        7,
        8,
        8
      },
      aid2 {
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        4,
        6,
        5,
        6,
        12,
        5,
        7,
        9,
        10,
        11,
        8,
        13,
        14,
        15
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 2,
        top 5,
        bottom 7,
        below 9,
        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
        },
        conformers {
          {
            x {
              { -27997, 10, -4 },
              { -332, 10, -3 },
              { -1156, 10, -3 },
              { 7664, 10, -4 },
              { 1339, 10, -4 },
              { -14132, 10, -4 },
              { 17682, 10, -4 },
              { 30324, 10, -4 },
              { 1209, 10, -3 },
              { 6743, 10, -4 },
              { -136, 10, -4 },
              { -18255, 10, -4 },
              { 14419, 10, -4 },
              { 37101, 10, -4 },
              { 34128, 10, -4 }
            },
            y {
              { 10278, 10, -4 },
              { 7441, 10, -4 },
              { -11388, 10, -4 },
              { -191, 10, -3 },
              { -15209, 10, -4 },
              { 1648, 10, -4 },
              { 301, 10, -3 },
              { 613, 10, -3 },
              { -2588, 10, -4 },
              { -20845, 10, -4 },
              { -21597, 10, -4 },
              { -17683, 10, -4 },
              { 4212, 10, -4 },
              { 9707, 10, -4 },
              { 5187, 10, -4 }
            },
            z {
              { -2512, 10, -4 },
              { 5811, 10, -4 },
              { -3371, 10, -4 },
              { 521, 10, -3 },
              { 1394, 10, -4 },
              { -152, 10, -4 },
              { -4714, 10, -4 },
              { -1668, 10, -4 },
              { 15217, 10, -4 },
              { -6265, 10, -4 },
              { 10163, 10, -4 },
              { -7682, 10, -4 },
              { -15018, 10, -4 },
              { -9343, 10, -4 },
              { 8443, 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 "002E4E3B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 113224, 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 { 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 {
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                  "12716758 59 18343018934537771562",
                  "12897270 3 17489591168758779036",
                  "14325111 11 18408886226228795604",
                  "14390081 3 18410009918649308485",
                  "16714656 1 18411421747287015861",
                  "20653085 51 18187661227183108204",
                  "21040471 1 18340758278316879659",
                  "21293036 1 18202559592564839565",
                  "23235685 24 18411416193957794077",
                  "23552423 10 18408602526691595402",
                  "29004967 10 10879982554087474870"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15764, 10, -2 },
                  { 392, 10, -2 },
                  { 132, 10, -2 },
                  { 73, 10, -2 },
                  { 4, 10, -1 },
                  { 42, 10, -2 },
                  { -1, 10, -2 },
                  { -197, 10, -2 },
                  { 54, 10, -2 },
                  { -24, 10, -2 },
                  { 5, 10, -2 },
                  { 2, 10, -2 },
                  { -3, 10, -2 },
                  { -8, 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 { 303085, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 988, 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 {
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              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 {
          "12",
          "1 -0.38",
          "12 0.37",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "2 -0.43",
          "3 -0.73",
          "4 0.42",
          "5 0.3",
          "6 0.59",
          "7 -0.29",
          "8 -0.3"
        }
      },
      {
        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 { 18, 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 {
          "3",
          "1 1 acceptor",
          "1 8 hydrophobe",
          "5 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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 2
    }
  }
}