PC-Compounds ::= {
  {
    id {
      id cid 643835
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        2,
        3,
        7,
        8,
        4,
        9,
        10,
        11,
        12,
        13,
        5,
        14,
        6,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop 2,
        lbottom 14,
        right 5,
        rtop 6,
        rbottom 15,
        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,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { 14454, 10, -4 },
              { 474, 10, -3 },
              { 27334, 10, -4 },
              { -8064, 10, -4 },
              { -1889, 10, -3 },
              { -19574, 10, -4 },
              { 16846, 10, -4 },
              { 9853, 10, -4 },
              { 2966, 10, -4 },
              { 9286, 10, -4 },
              { 34158, 10, -4 },
              { 25333, 10, -4 },
              { 32408, 10, -4 },
              { -8422, 10, -4 },
              { -27772, 10, -4 },
              { -2421, 10, -3 },
              { -25855, 10, -4 },
              { -9891, 10, -4 }
            },
            y {
              { 219, 10, -4 },
              { 4896, 10, -4 },
              { -5173, 10, -4 },
              { 9956, 10, -4 },
              { 2305, 10, -4 },
              { -12203, 10, -4 },
              { 8536, 10, -4 },
              { -7638, 10, -4 },
              { -3039, 10, -4 },
              { 1311, 10, -3 },
              { -8417, 10, -4 },
              { -13759, 10, -4 },
              { 251, 10, -3 },
              { 20417, 10, -4 },
              { 6822, 10, -4 },
              { -17634, 10, -4 },
              { -13635, 10, -4 },
              { -16919, 10, -4 }
            },
            z {
              { 5145, 10, -4 },
              { -5696, 10, -4 },
              { -884, 10, -4 },
              { 286, 10, -4 },
              { 2299, 10, -4 },
              { -1151, 10, -4 },
              { 11884, 10, -4 },
              { 11257, 10, -4 },
              { -13036, 10, -4 },
              { -11382, 10, -4 },
              { 7035, 10, -4 },
              { -7373, 10, -4 },
              { -6805, 10, -4 },
              { 3209, 10, -4 },
              { 6628, 10, -4 },
              { 7156, 10, -4 },
              { -9997, 10, -4 },
              { -2943, 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 "0009D2FB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -6921, 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 { 10149, 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 {
                  "12932741 1 18201987816337651752",
                  "139733 1 10303821985743921697",
                  "16714656 1 18334860476307031351",
                  "23552423 10 18187366566361217694",
                  "29004967 10 17203611462949699250",
                  "5460574 1 10015859882002918088"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12348, 10, -2 },
                  { 359, 10, -2 },
                  { 112, 10, -2 },
                  { 73, 10, -2 },
                  { 146, 10, -2 },
                  { 14, 10, -2 },
                  { 1, 10, -2 },
                  { 115, 10, -2 },
                  { -11, 10, -2 },
                  { -49, 10, -2 },
                  { 5, 10, -2 },
                  { 7, 10, -2 },
                  { -3, 10, -2 },
                  { -6, 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 { 213012, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 829, 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 "2012.02.08"
            },
            value ivec {
              1,
              8,
              5,
              7,
              9,
              3,
              4,
              6,
              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 {
          "6",
          "14 0.15",
          "15 0.15",
          "2 0.14",
          "4 -0.29",
          "5 -0.29",
          "6 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 { 2, 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 {
          "2",
          "1 3 hydrophobe",
          "1 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}