PC-Compounds ::= {
  {
    id {
      id cid 1223
    },
    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,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        9,
        50,
        22,
        52,
        6,
        8,
        12,
        5,
        6,
        14,
        15,
        7,
        11,
        13,
        10,
        24,
        8,
        25,
        26,
        27,
        28,
        12,
        16,
        17,
        18,
        29,
        30,
        18,
        19,
        31,
        32,
        20,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        41,
        42,
        43,
        44,
        21,
        22,
        45,
        46,
        47,
        48,
        23,
        49,
        23,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 7,
        bottom 11,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 3,
        top 4,
        bottom 10,
        below 24,
        parity any,
        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,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -41789, 10, -4 },
              { 47457, 10, -4 },
              { -17526, 10, -4 },
              { 1276, 10, -4 },
              { 907, 10, -3 },
              { -7592, 10, -4 },
              { -1234, 10, -4 },
              { -11676, 10, -4 },
              { -39122, 10, -4 },
              { 1217, 10, -4 },
              { 1749, 10, -3 },
              { -27858, 10, -4 },
              { 17764, 10, -4 },
              { -7901, 10, -4 },
              { 10908, 10, -4 },
              { -50795, 10, -4 },
              { -41125, 10, -4 },
              { 13401, 10, -4 },
              { 28986, 10, -4 },
              { 9369, 10, -4 },
              { 20952, 10, -4 },
              { 3636, 10, -3 },
              { 32368, 10, -4 },
              { -13267, 10, -4 },
              { 397, 10, -3 },
              { -6814, 10, -4 },
              { -19239, 10, -4 },
              { -7198, 10, -4 },
              { -467, 10, -3 },
              { 4784, 10, -4 },
              { -23797, 10, -4 },
              { -32043, 10, -4 },
              { 2213, 10, -3 },
              { 26171, 10, -4 },
              { -3292, 10, -4 },
              { -13754, 10, -4 },
              { -15648, 10, -4 },
              { 18507, 10, -4 },
              { 16264, 10, -4 },
              { 5305, 10, -4 },
              { -60662, 10, -4 },
              { -50654, 10, -4 },
              { -34566, 10, -4 },
              { -44504, 10, -4 },
              { 32329, 10, -4 },
              { -542, 10, -4 },
              { 9932, 10, -4 },
              { 14649, 10, -4 },
              { 17898, 10, -4 },
              { -44816, 10, -4 },
              { 38058, 10, -4 },
              { 48778, 10, -4 }
            },
            y {
              { 4364, 10, -4 },
              { -18106, 10, -4 },
              { 1592, 10, -4 },
              { 16684, 10, -4 },
              { 12015, 10, -4 },
              { 4589, 10, -4 },
              { 7941, 10, -4 },
              { -2204, 10, -4 },
              { -8224, 10, -4 },
              { -7372, 10, -4 },
              { -633, 10, -4 },
              { -7832, 10, -4 },
              { 2351, 10, -3 },
              { 29034, 10, -4 },
              { 20967, 10, -4 },
              { -17162, 10, -4 },
              { -20511, 10, -4 },
              { -9758, 10, -4 },
              { -3788, 10, -4 },
              { 35795, 10, -4 },
              { -21362, 10, -4 },
              { -15384, 10, -4 },
              { -24155, 10, -4 },
              { 7616, 10, -4 },
              { 3616, 10, -4 },
              { 16417, 10, -4 },
              { -2808, 10, -4 },
              { -12204, 10, -4 },
              { -16588, 10, -4 },
              { -5532, 10, -4 },
              { -17889, 10, -4 },
              { -4551, 10, -4 },
              { 20616, 10, -4 },
              { 25909, 10, -4 },
              { 38737, 10, -4 },
              { 28819, 10, -4 },
              { 28921, 10, -4 },
              { 13466, 10, -4 },
              { 3019, 10, -3 },
              { 22896, 10, -4 },
              { -13727, 10, -4 },
              { -2336, 10, -3 },
              { -29, 10, -1 },
              { -19305, 10, -4 },
              { 2703, 10, -4 },
              { 34737, 10, -4 },
              { 42978, 10, -4 },
              { 41367, 10, -4 },
              { -2831, 10, -3 },
              { 10882, 10, -4 },
              { -33185, 10, -4 },
              { -10975, 10, -4 }
            },
            z {
              { -8969, 10, -4 },
              { -13322, 10, -4 },
              { 2872, 10, -4 },
              { 9061, 10, -4 },
              { -3911, 10, -4 },
              { 13439, 10, -4 },
              { -14859, 10, -4 },
              { -9988, 10, -4 },
              { -2779, 10, -4 },
              { 17655, 10, -4 },
              { -932, 10, -4 },
              { 7032, 10, -4 },
              { -9568, 10, -4 },
              { 6702, 10, -4 },
              { 20469, 10, -4 },
              { -78, 10, -4 },
              { -11053, 10, -4 },
              { 9055, 10, -4 },
              { -8429, 10, -4 },
              { -12065, 10, -4 },
              { 11516, 10, -4 },
              { -5921, 10, -4 },
              { 4073, 10, -4 },
              { 22354, 10, -4 },
              { -2352, 10, -3 },
              { -18874, 10, -4 },
              { -1789, 10, -3 },
              { -9442, 10, -4 },
              { 18231, 10, -4 },
              { 27884, 10, -4 },
              { 862, 10, -3 },
              { 16631, 10, -4 },
              { -19202, 10, -4 },
              { -2955, 10, -4 },
              { 8529, 10, -4 },
              { -25, 10, -2 },
              { 14535, 10, -4 },
              { 22806, 10, -4 },
              { 17971, 10, -4 },
              { 29695, 10, -4 },
              { -2939, 10, -4 },
              { 8805, 10, -4 },
              { -9556, 10, -4 },
              { -21277, 10, -4 },
              { -16463, 10, -4 },
              { -16376, 10, -4 },
              { -3877, 10, -4 },
              { -19977, 10, -4 },
              { 19307, 10, -4 },
              { -2418, 10, -4 },
              { 6094, 10, -4 },
              { -19803, 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 "000004C700000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 99264, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 47217, 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 {
                  "10948715 1 17319857561397996821",
                  "11135609 201 12829490316650951703",
                  "11578080 2 18270946965113260544",
                  "11961588 58 15141253211900068318",
                  "12553582 1 18334584494641407275",
                  "12633257 1 14045734919966775750",
                  "12788726 201 18046626694272679961",
                  "13004483 165 18193547883235949499",
                  "13009979 54 17988097633421814281",
                  "13134695 92 18059847394253489409",
                  "13149001 5 17968953018279137690",
                  "13533116 47 18197494246255989887",
                  "13911987 19 17751105650671792870",
                  "14787075 74 18271811276253000200",
                  "14863182 85 18126558153265360626",
                  "15210252 30 15140952929377678951",
                  "16945 1 18187945996304718088",
                  "17492 54 17676785244186682022",
                  "1813 80 18343028761106745830",
                  "19078846 21 17775016699749269801",
                  "200 152 18187933828799856050",
                  "20388580 30 18411420630664311759",
                  "20600515 1 18129109922100855541",
                  "20626108 58 17845927537408746599",
                  "20645477 70 18262796410360446223",
                  "20671657 53 18408325466808993703",
                  "21452121 199 18411410730690874000",
                  "21452121 71 18201726153818049098",
                  "22112679 90 17915488067061262921",
                  "2255824 54 18264204888591424799",
                  "23184049 59 10735876145283721370",
                  "23402539 116 18337678494998385538",
                  "23419403 2 18126534917497999128",
                  "23526113 38 18187369886402690081",
                  "23559900 14 18335693996953534871",
                  "238 59 17974009745395933955",
                  "25222932 49 16551693689102659191",
                  "312423 11 18270406113472698467",
                  "3323516 105 17894911853814459463",
                  "394222 165 15982562203240300123",
                  "46194498 28 18042118920485860703",
                  "5281201 14 18187921828982549487",
                  "5845 1 17556256714834976492",
                  "6786 2 17261304220690909649",
                  "7364860 26 18264485259851074597",
                  "7471813 234 18412546521938898268",
                  "7970288 3 18272933799678212927"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45661, 10, -2 },
                  { 722, 10, -2 },
                  { 338, 10, -2 },
                  { 165, 10, -2 },
                  { 704, 10, -2 },
                  { 203, 10, -2 },
                  { -36, 10, -2 },
                  { -715, 10, -2 },
                  { 278, 10, -2 },
                  { -211, 10, -2 },
                  { 23, 10, -2 },
                  { -46, 10, -2 },
                  { 38, 10, -2 },
                  { -32, 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 { 982357, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2496, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              6,
              13,
              9,
              12,
              4,
              11,
              10,
              2,
              7,
              3,
              8,
              1,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.55",
          "10 0.14",
          "11 -0.14",
          "12 0.37",
          "16 -0.2",
          "17 -0.2",
          "18 -0.14",
          "19 -0.15",
          "2 -0.53",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "3 -0.81",
          "41 0.1",
          "42 0.1",
          "43 0.1",
          "44 0.1",
          "45 0.15",
          "49 0.15",
          "5 0.14",
          "50 0.4",
          "51 0.15",
          "52 0.45",
          "6 0.27",
          "8 0.27",
          "9 0.05"
        }
      },
      {
        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 { 46, 10, -1 }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 donor",
          "1 20 hydrophobe",
          "1 3 cation",
          "3 4 14 15 hydrophobe",
          "6 11 18 19 21 22 23 rings",
          "6 3 4 5 6 7 8 rings",
          "6 4 5 6 10 11 18 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}