PC-Compounds ::= {
  {
    id {
      id cid 12602975
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        2,
        13,
        14,
        3,
        6,
        7,
        4,
        8,
        5,
        9,
        10,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop 2,
        lbottom 8,
        right 4,
        rtop 5,
        rbottom 9,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { -18847, 10, -4 },
              { -10797, 10, -4 },
              { 108, 10, -4 },
              { 12518, 10, -4 },
              { 17018, 10, -4 },
              { -7012, 10, -4 },
              { -17294, 10, -4 },
              { -232, 10, -3 },
              { 19838, 10, -4 },
              { 23537, 10, -4 },
              { 8933, 10, -4 },
              { 22842, 10, -4 },
              { -13015, 10, -4 },
              { -22688, 10, -4 }
            },
            y {
              { -591, 10, -3 },
              { 129, 10, -3 },
              { 9205, 10, -4 },
              { 4531, 10, -4 },
              { -9117, 10, -4 },
              { -5661, 10, -4 },
              { 8234, 10, -4 },
              { 1924, 10, -3 },
              { 10978, 10, -4 },
              { -8446, 10, -4 },
              { -1612, 10, -3 },
              { -1352, 10, -3 },
              { -12488, 10, -4 },
              { 604, 10, -4 }
            },
            z {
              { -3919, 10, -4 },
              { 5893, 10, -4 },
              { -669, 10, -4 },
              { -2674, 10, -4 },
              { 137, 10, -3 },
              { 13448, 10, -4 },
              { 11346, 10, -4 },
              { -4069, 10, -4 },
              { -746, 10, -3 },
              { 10134, 10, -4 },
              { 3554, 10, -4 },
              { -6797, 10, -4 },
              { -9072, 10, -4 },
              { -1075, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00C04E5F00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 25602, 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 {
                  "139733 1 9583512109966949024",
                  "24536 1 17458636634828695216",
                  "29004967 10 18187372063882511424",
                  "5943 1 8643398667160714624"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9792, 10, -2 },
                  { 234, 10, -2 },
                  { 105, 10, -2 },
                  { 72, 10, -2 },
                  { 18, 10, -2 },
                  { 1, 10, -2 },
                  { -4, 10, -2 },
                  { -76, 10, -2 },
                  { 12, 10, -2 },
                  { -18, 10, -2 },
                  { 3, 10, -2 },
                  { 1, 10, -1 },
                  { -1, 10, -2 },
                  { -17, 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 { 167289, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 659, 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 {
              2,
              3,
              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 {
          "9",
          "1 -0.99",
          "13 0.36",
          "14 0.36",
          "2 0.41",
          "3 -0.29",
          "4 -0.29",
          "5 0.14",
          "8 0.15",
          "9 0.15"
        }
      },
      {
        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 1 cation",
          "1 1 donor",
          "1 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}