PC-Compounds ::= {
  {
    id {
      id cid 6763007
    },
    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,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        14
      },
      aid2 {
        13,
        3,
        4,
        10,
        5,
        15,
        12,
        16,
        9,
        9,
        14,
        11,
        14,
        13,
        24,
        25,
        11,
        17,
        18,
        19,
        13,
        20,
        21,
        22,
        23
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 3,
        right 9,
        rtop 6,
        rbottom 11,
        parity any,
        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 {
              { 38055, 10, -4 },
              { -26787, 10, -4 },
              { -16581, 10, -4 },
              { -39824, 10, -4 },
              { -438, 10, -3 },
              { 3603, 10, -4 },
              { 25806, 10, -4 },
              { 19524, 10, -4 },
              { 5159, 10, -4 },
              { -24283, 10, -4 },
              { 19517, 10, -4 },
              { -42409, 10, -4 },
              { 26729, 10, -4 },
              { 1587, 10, -3 },
              { -16887, 10, -4 },
              { -39906, 10, -4 },
              { -14969, 10, -4 },
              { -2386, 10, -3 },
              { -32222, 10, -4 },
              { -52763, 10, -4 },
              { -36035, 10, -4 },
              { -4138, 10, -3 },
              { 18482, 10, -4 },
              { 2341, 10, -3 },
              { 10178, 10, -4 }
            },
            y {
              { -11056, 10, -4 },
              { -7064, 10, -4 },
              { 2445, 10, -4 },
              { -883, 10, -4 },
              { -3297, 10, -4 },
              { 184, 10, -2 },
              { 12823, 10, -4 },
              { -21901, 10, -4 },
              { 5081, 10, -4 },
              { -11617, 10, -4 },
              { 179, 10, -3 },
              { 369, 10, -3 },
              { -10843, 10, -4 },
              { 22429, 10, -4 },
              { 1046, 10, -3 },
              { 7163, 10, -4 },
              { -17358, 10, -4 },
              { -3393, 10, -4 },
              { -18479, 10, -4 },
              { 7211, 10, -4 },
              { 12074, 10, -4 },
              { -4442, 10, -4 },
              { 32873, 10, -4 },
              { -31224, 10, -4 },
              { -21276, 10, -4 }
            },
            z {
              { 6923, 10, -4 },
              { -1126, 10, -4 },
              { 2143, 10, -4 },
              { -877, 10, -4 },
              { 2573, 10, -4 },
              { -2286, 10, -4 },
              { -2499, 10, -4 },
              { -1571, 10, -4 },
              { 306, 10, -4 },
              { -1482, 10, -3 },
              { 11, 10, -3 },
              { 12742, 10, -4 },
              { 222, 10, -3 },
              { -3839, 10, -4 },
              { -4159, 10, -4 },
              { -7145, 10, -4 },
              { -15563, 10, -4 },
              { -22085, 10, -4 },
              { -18037, 10, -4 },
              { 13341, 10, -4 },
              { 15756, 10, -4 },
              { 20018, 10, -4 },
              { -6104, 10, -4 },
              { -605, 10, -4 },
              { -5479, 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 "006731FF00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 348151, 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 { 35937, 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 {
                  "10130415 120 18413108355343241065",
                  "10922523 26 18334571309397581613",
                  "11471102 20 18334855039010413957",
                  "12346645 6 18410014376967643684",
                  "12932764 1 17702950386690360353",
                  "14144814 61 18342460365545866225",
                  "14251717 144 18410285939001722582",
                  "14252887 29 18340208488370412154",
                  "15279307 12 18200031892541988207",
                  "15442244 35 18339366253704802393",
                  "17041 49 18343025488600057441",
                  "19422 9 18341614867027066375",
                  "20339313 130 18335707126077845025",
                  "20645477 70 18334568058112658623",
                  "20871998 22 18268151950983953654",
                  "2255824 54 18337394953946895540",
                  "22802520 49 17823119173290842549",
                  "23598291 2 18272932764758652279",
                  "2748010 2 17908418052897321414",
                  "6049 1 17240477027035520765",
                  "7364860 26 18340204193403083432",
                  "9939556 21 18271524303443570967"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 24738, 10, -2 },
                  { 686, 10, -2 },
                  { 196, 10, -2 },
                  { 94, 10, -2 },
                  { 551, 10, -2 },
                  { 3, 10, -1 },
                  { 9, 10, -2 },
                  { -139, 10, -2 },
                  { -162, 10, -2 },
                  { -175, 10, -2 },
                  { 33, 10, -2 },
                  { 8, 10, -1 },
                  { -15, 10, -2 },
                  { -99, 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 { 500914, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1473, 10, -1 }
              }
            }
          }
        },
        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 {
              3,
              63,
              55,
              57,
              72,
              70,
              32,
              44,
              41,
              61,
              64,
              81,
              17,
              25,
              56,
              37,
              43,
              12,
              54,
              51,
              13,
              23,
              34,
              82,
              52,
              50,
              33,
              67,
              42,
              16,
              80,
              22,
              36,
              45,
              66,
              14,
              31,
              21,
              47,
              78,
              20,
              59,
              65,
              49,
              27,
              40,
              73,
              77,
              29,
              8,
              71,
              19,
              76,
              48,
              79,
              6,
              24,
              26,
              62,
              38,
              10,
              46,
              74,
              60,
              28,
              53,
              7,
              30,
              5,
              15,
              4,
              39,
              68,
              18,
              75,
              2,
              58,
              11,
              35,
              9,
              69,
              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 {
          "19",
          "1 -0.57",
          "10 0.27",
          "11 0.45",
          "12 0.27",
          "13 0.63",
          "14 0.6",
          "15 0.36",
          "16 0.36",
          "2 -0.27",
          "23 0.06",
          "24 0.37",
          "25 0.37",
          "3 -0.31",
          "4 -0.63",
          "5 -0.5",
          "6 -0.66",
          "7 -0.66",
          "8 -0.8",
          "9 0.66"
        }
      },
      {
        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 { 4, 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 {
          "7",
          "1 1 acceptor",
          "1 4 donor",
          "1 7 acceptor",
          "1 8 donor",
          "3 5 6 9 cation",
          "3 6 7 14 cation",
          "5 6 7 9 11 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}