PC-Compounds ::= {
  {
    id {
      id cid 9833984
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        p,
        f,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        3,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
        3,
        4,
        7,
        6,
        16,
        8,
        14,
        15,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 7,
        bottom 8,
        below 9,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -19019, 10, -4 },
              { 10385, 10, -4 },
              { -21353, 10, -4 },
              { -28836, 10, -4 },
              { 32964, 10, -4 },
              { 8686, 10, -4 },
              { -3887, 10, -4 },
              { 2106, 10, -3 },
              { 7671, 10, -4 },
              { -2856, 10, -4 },
              { -5166, 10, -4 },
              { 19978, 10, -4 },
              { 22412, 10, -4 },
              { 41066, 10, -4 },
              { 32039, 10, -4 },
              { -15171, 10, -4 }
            },
            y {
              { -1144, 10, -4 },
              { -4879, 10, -4 },
              { 14257, 10, -4 },
              { -7333, 10, -4 },
              { 3846, 10, -4 },
              { 1251, 10, -4 },
              { -4433, 10, -4 },
              { -1566, 10, -4 },
              { 12006, 10, -4 },
              { -1531, 10, -3 },
              { -323, 10, -4 },
              { 2865, 10, -4 },
              { -12369, 10, -4 },
              { 2291, 10, -4 },
              { 13948, 10, -4 },
              { 20169, 10, -4 }
            },
            z {
              { -4537, 10, -4 },
              { -12975, 10, -4 },
              { -234, 10, -4 },
              { 4294, 10, -4 },
              { 1119, 10, -4 },
              { -894, 10, -4 },
              { 5627, 10, -4 },
              { 76, 10, -2 },
              { -2766, 10, -4 },
              { 6549, 10, -4 },
              { 15707, 10, -4 },
              { 17556, 10, -4 },
              { 8776, 10, -4 },
              { 7103, 10, -4 },
              { 135, 10, -4 },
              { -5036, 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 "00960E0000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 17623, 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 {
                  "12897270 3 16487248863664884288",
                  "12932764 1 17846488249298876770",
                  "14325111 11 18186796963661704066",
                  "14390081 3 18341043060323586184",
                  "15310529 11 18201435857089405511",
                  "23235685 24 16558751234421982035",
                  "29004967 10 17346321500692500579",
                  "5460574 1 13758358890214146714"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14449, 10, -2 },
                  { 454, 10, -2 },
                  { 93, 10, -2 },
                  { 89, 10, -2 },
                  { 95, 10, -2 },
                  { 2, 10, -2 },
                  { 1, 10, -1 },
                  { 4, 10, -2 },
                  { -54, 10, -2 },
                  { -33, 10, -2 },
                  { -8, 10, -2 },
                  { -6, 10, -2 },
                  { -19, 10, -2 },
                  { -34, 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 { 251447, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 96, 10, 0 }
              }
            }
          }
        },
        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 "2012.02.08"
            },
            value ivec {
              1,
              20,
              24,
              5,
              15,
              21,
              2,
              23,
              6,
              18,
              22,
              12,
              3,
              7,
              16,
              17,
              19,
              8,
              14,
              9,
              10,
              4,
              11,
              13
            }
          }
        }
      }
    },
    props {
      {
        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 { 3, 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 5 cation",
          "1 5 donor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}