PC-Compounds ::= {
  {
    id {
      id cid 71464721
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13
      },
      aid2 {
        6,
        8,
        7,
        20,
        9,
        10,
        11,
        12,
        13,
        25,
        7,
        14,
        15,
        16,
        17,
        9,
        18,
        19,
        11,
        21,
        22,
        13,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 1,
        lbottom 18,
        right 9,
        rtop 19,
        rbottom 3,
        parity opposite,
        type planar
      },
      planar {
        left 10,
        ltop 3,
        lbottom 21,
        right 11,
        rtop 22,
        rbottom 4,
        parity opposite,
        type planar
      },
      planar {
        left 12,
        ltop 4,
        lbottom 23,
        right 13,
        rtop 24,
        rbottom 5,
        parity opposite,
        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,
          19,
          20,
          21,
          22,
          23,
          24,
          25
        },
        conformers {
          {
            x {
              { 36176, 10, -4 },
              { 60891, 10, -4 },
              { 586, 10, -4 },
              { -34289, 10, -4 },
              { -69848, 10, -4 },
              { 47126, 10, -4 },
              { 60081, 10, -4 },
              { 24285, 10, -4 },
              { 12577, 10, -4 },
              { -10691, 10, -4 },
              { -22888, 10, -4 },
              { -46149, 10, -4 },
              { -57857, 10, -4 },
              { 46566, 10, -4 },
              { 46877, 10, -4 },
              { 68711, 10, -4 },
              { 60345, 10, -4 },
              { 24831, 10, -4 },
              { 12018, 10, -4 },
              { 69271, 10, -4 },
              { -9303, 10, -4 },
              { -24352, 10, -4 },
              { -45664, 10, -4 },
              { -58944, 10, -4 },
              { -76793, 10, -4 }
            },
            y {
              { -5, 10, -2 },
              { -11771, 10, -4 },
              { 4834, 10, -4 },
              { -4151, 10, -4 },
              { 1168, 10, -4 },
              { 7628, 10, -4 },
              { 791, 10, -4 },
              { 5012, 10, -4 },
              { -723, 10, -4 },
              { -1868, 10, -4 },
              { 2624, 10, -4 },
              { 1346, 10, -4 },
              { -4389, 10, -4 },
              { 17446, 10, -4 },
              { 8902, 10, -4 },
              { 6869, 10, -4 },
              { -1084, 10, -4 },
              { 14503, 10, -4 },
              { -1021, 10, -3 },
              { -15888, 10, -4 },
              { -11256, 10, -4 },
              { 12003, 10, -4 },
              { 10831, 10, -4 },
              { -13836, 10, -4 },
              { -4917, 10, -4 }
            },
            z {
              { -2659, 10, -4 },
              { 4084, 10, -4 },
              { 1539, 10, -4 },
              { -2116, 10, -4 },
              { 2076, 10, -4 },
              { 1388, 10, -4 },
              { -2538, 10, -4 },
              { 78, 10, -3 },
              { -1933, 10, -4 },
              { -1718, 10, -4 },
              { 1178, 10, -4 },
              { 1317, 10, -4 },
              { -1397, 10, -4 },
              { -3473, 10, -4 },
              { 12289, 10, -4 },
              { 334, 10, -4 },
              { -13318, 10, -4 },
              { 5938, 10, -4 },
              { -7093, 10, -4 },
              { 1365, 10, -4 },
              { -6901, 10, -4 },
              { 6358, 10, -4 },
              { 6487, 10, -4 },
              { -6525, 10, -4 },
              { -999, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0442771100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 242097, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30452, 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 {
                  "12091667 2 18186519913303031469",
                  "12714333 28 10879992462619218142",
                  "13533116 47 18335134259667650730",
                  "1420 363 17530686506525760187",
                  "14251764 46 18409728465015208227",
                  "14729087 3 14979962437371076611",
                  "17834076 25 18411982468426691149",
                  "187816 3 15864069875398691485",
                  "20281389 69 18343301470086977169",
                  "20621476 8 17531242821393058261",
                  "20645477 70 18201724994794525630",
                  "20767249 213 9871747996461435747",
                  "220451 1 13984659261273508905",
                  "23035841 295 18114179739759332411",
                  "23402539 116 17775562057263588421",
                  "23521765 1 18341895198962058701",
                  "42788 4 18413389843083586005",
                  "8209 1 18410293618281662141"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23819, 10, -2 },
                  { 1838, 10, -2 },
                  { 79, 10, -2 },
                  { 62, 10, -2 },
                  { 474, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { 202, 10, -2 },
                  { 76, 10, -2 },
                  { -67, 10, -2 },
                  { 5, 10, -2 },
                  { -1, 10, -1 },
                  { 1, 10, -2 },
                  { -24, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 448519, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1464, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              11,
              18,
              17,
              5,
              8,
              15,
              2,
              7,
              6,
              13,
              3,
              20,
              14,
              12,
              16,
              21,
              10,
              19,
              4,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.36",
          "10 -0.07",
          "11 -0.07",
          "12 -0.07",
          "13 -0.07",
          "18 0.15",
          "19 0.15",
          "2 -0.68",
          "20 0.4",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.45",
          "3 -0.15",
          "4 -0.15",
          "5 -0.53",
          "6 0.28",
          "7 0.28",
          "8 -0.07",
          "9 -0.07"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}