PC-Compounds ::= {
  {
    id {
      id cid 13263
    },
    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
      },
      element {
        s,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        13,
        15,
        7,
        10,
        17,
        11,
        12,
        26,
        10,
        11,
        10,
        13,
        11,
        13,
        8,
        9,
        16,
        18,
        19,
        20,
        21,
        22,
        23,
        14,
        24,
        25,
        27,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -1263, 10, -4 },
              { 18663, 10, -4 },
              { -28057, 10, -4 },
              { -4723, 10, -4 },
              { 884, 10, -3 },
              { -15062, 10, -4 },
              { 3207, 10, -3 },
              { 41514, 10, -4 },
              { 36348, 10, -4 },
              { 7257, 10, -4 },
              { -15328, 10, -4 },
              { -40218, 10, -4 },
              { -2644, 10, -4 },
              { -52128, 10, -4 },
              { 1473, 10, -3 },
              { 32416, 10, -4 },
              { 17366, 10, -4 },
              { 51723, 10, -4 },
              { 41744, 10, -4 },
              { 38354, 10, -4 },
              { 29884, 10, -4 },
              { 46593, 10, -4 },
              { 35995, 10, -4 },
              { -40438, 10, -4 },
              { -41062, 10, -4 },
              { -28223, 10, -4 },
              { -52361, 10, -4 },
              { -51759, 10, -4 },
              { -61469, 10, -4 },
              { 16393, 10, -4 },
              { 22872, 10, -4 },
              { 14789, 10, -4 }
            },
            y {
              { -31523, 10, -4 },
              { 14316, 10, -4 },
              { 10498, 10, -4 },
              { 12726, 10, -4 },
              { -6905, 10, -4 },
              { -8859, 10, -4 },
              { 8987, 10, -4 },
              { 20063, 10, -4 },
              { 3122, 10, -4 },
              { 6484, 10, -4 },
              { 4498, 10, -4 },
              { 2988, 10, -4 },
              { -13861, 10, -4 },
              { 12296, 10, -4 },
              { -3483, 10, -3 },
              { 1139, 10, -4 },
              { 24248, 10, -4 },
              { 16268, 10, -4 },
              { 28299, 10, -4 },
              { 24219, 10, -4 },
              { -5164, 10, -4 },
              { -713, 10, -4 },
              { 10669, 10, -4 },
              { -4195, 10, -4 },
              { -2636, 10, -4 },
              { 20578, 10, -4 },
              { 19501, 10, -4 },
              { 17951, 10, -4 },
              { 6595, 10, -4 },
              { -45631, 10, -4 },
              { -30241, 10, -4 },
              { -31002, 10, -4 }
            },
            z {
              { 4295, 10, -4 },
              { 524, 10, -4 },
              { -1074, 10, -4 },
              { -3, 10, -2 },
              { 2251, 10, -4 },
              { 1435, 10, -4 },
              { 1644, 10, -4 },
              { 6123, 10, -4 },
              { -11746, 10, -4 },
              { 835, 10, -4 },
              { 77, 10, -4 },
              { -835, 10, -4 },
              { 2464, 10, -4 },
              { -2061, 10, -4 },
              { -3632, 10, -4 },
              { 9306, 10, -4 },
              { -1036, 10, -4 },
              { 7265, 10, -4 },
              { -1105, 10, -4 },
              { 15756, 10, -4 },
              { -14813, 10, -4 },
              { -11194, 10, -4 },
              { -19686, 10, -4 },
              { -9113, 10, -4 },
              { 8537, 10, -4 },
              { -2117, 10, -4 },
              { 6185, 10, -4 },
              { -11433, 10, -4 },
              { -1878, 10, -4 },
              { -394, 10, -3 },
              { 2042, 10, -4 },
              { -13875, 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 "000033CF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 329783, 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 { 35563, 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 {
                  "10922049 32 18410579504474713255",
                  "12500047 106 18268427026622923624",
                  "12532896 13 18339357577891788014",
                  "12592029 89 18408887304329027315",
                  "12644460 14 18263369088182372971",
                  "12730499 353 18409739439337177139",
                  "13380535 76 18335420179455321483",
                  "13544592 145 18342469153286402412",
                  "13955234 65 18338799983921009747",
                  "14123255 52 18410288129556323753",
                  "14251717 144 18266458715629881479",
                  "18186145 218 18342461438987445036",
                  "193761 8 17833550098227207176",
                  "204376 136 18409167744445511561",
                  "20510252 161 18199475548005317872",
                  "20645476 183 17896613949601641350",
                  "20645477 56 18337109093888132048",
                  "20645477 70 18264200315147508823",
                  "20671657 1 18268993089947690411",
                  "20711985 365 17904764727850470730",
                  "20871998 184 17909557494999701798",
                  "212916 134 18199165434535025720",
                  "21499 59 18409158927019869893",
                  "21524375 3 18260261971116545649",
                  "23402539 116 18270953647897262821",
                  "23402655 69 18341039724046828301",
                  "23419403 2 17466556305393584283",
                  "23526113 38 17846503664210763464",
                  "23557571 272 17982180216729458676",
                  "23558518 356 17612305660022349088",
                  "23559900 14 18342464794311685516",
                  "2748010 2 18336846263142777298",
                  "3060560 45 18409164402723474804",
                  "3071541 12 18195529177498116587",
                  "3071541 250 17980205179675089406",
                  "3071541 37 18335143033779186911",
                  "3250762 1 17611452043825332661",
                  "366044 4 18408601491625160489",
                  "42630746 31 18340483361934707887",
                  "474229 33 18264207083831519947",
                  "4990 188 18060704978820712573",
                  "633830 44 18272932721756712301",
                  "7364860 26 18267864978021914067",
                  "81228 2 17686892126340188123",
                  "81539 233 18187925045538676415"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28764, 10, -2 },
                  { 777, 10, -2 },
                  { 328, 10, -2 },
                  { 76, 10, -2 },
                  { 551, 10, -2 },
                  { 428, 10, -2 },
                  { -9, 10, -2 },
                  { -687, 10, -2 },
                  { -77, 10, -2 },
                  { -178, 10, -2 },
                  { 22, 10, -2 },
                  { -48, 10, -2 },
                  { 2, 10, -2 },
                  { 61, 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 { 552787, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1772, 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 {
              1,
              159,
              127,
              166,
              102,
              144,
              90,
              115,
              99,
              44,
              131,
              30,
              88,
              70,
              176,
              98,
              143,
              164,
              86,
              119,
              140,
              156,
              26,
              72,
              28,
              55,
              170,
              67,
              62,
              89,
              150,
              14,
              92,
              124,
              100,
              147,
              57,
              52,
              149,
              151,
              18,
              109,
              84,
              29,
              125,
              135,
              126,
              81,
              148,
              167,
              82,
              173,
              5,
              64,
              116,
              174,
              80,
              20,
              153,
              142,
              35,
              154,
              129,
              141,
              87,
              165,
              48,
              94,
              53,
              91,
              66,
              111,
              27,
              162,
              108,
              96,
              10,
              137,
              121,
              83,
              104,
              60,
              41,
              152,
              163,
              93,
              50,
              37,
              95,
              101,
              103,
              145,
              6,
              65,
              161,
              172,
              36,
              33,
              112,
              69,
              16,
              76,
              118,
              73,
              133,
              51,
              97,
              113,
              38,
              63,
              120,
              146,
              107,
              71,
              158,
              123,
              3,
              45,
              13,
              130,
              74,
              24,
              132,
              79,
              128,
              42,
              4,
              105,
              59,
              160,
              54,
              61,
              134,
              114,
              169,
              157,
              68,
              25,
              58,
              106,
              117,
              136,
              17,
              43,
              85,
              11,
              138,
              31,
              78,
              47,
              122,
              46,
              34,
              110,
              77,
              139,
              75,
              32,
              39,
              56,
              168,
              21,
              171,
              175,
              49,
              40,
              2,
              15,
              7,
              19,
              12,
              155,
              23,
              9,
              22,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.33",
          "10 0.72",
          "11 0.72",
          "12 0.37",
          "13 0.72",
          "15 0.23",
          "17 0.4",
          "2 -0.87",
          "26 0.4",
          "3 -0.87",
          "4 -0.62",
          "5 -0.62",
          "6 -0.62",
          "7 0.37"
        }
      },
      {
        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 { 5, 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 15 hydrophobe",
          "1 2 donor",
          "1 3 donor",
          "3 7 8 9 hydrophobe",
          "4 2 4 5 10 cation",
          "4 3 4 6 11 cation",
          "6 4 5 6 10 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}