PC-Compounds ::= {
  {
    id {
      id cid 459117
    },
    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
      },
      element {
        s,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        4,
        6,
        5,
        6,
        10,
        25,
        26,
        5,
        8,
        9,
        7,
        12,
        13,
        10,
        17,
        11,
        18,
        11,
        19,
        14,
        20,
        15,
        21,
        16,
        22,
        16,
        23,
        24
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 1441, 10, -4 },
              { 535, 10, -4 },
              { 5344, 10, -3 },
              { 16459, 10, -4 },
              { 13947, 10, -4 },
              { -6878, 10, -4 },
              { -21315, 10, -4 },
              { 29522, 10, -4 },
              { 24917, 10, -4 },
              { 40197, 10, -4 },
              { 37948, 10, -4 },
              { -28364, 10, -4 },
              { -28194, 10, -4 },
              { -42312, 10, -4 },
              { -42142, 10, -4 },
              { -49201, 10, -4 },
              { 31239, 10, -4 },
              { 23271, 10, -4 },
              { 46293, 10, -4 },
              { -2322, 10, -3 },
              { -23323, 10, -4 },
              { -47811, 10, -4 },
              { -47517, 10, -4 },
              { -60061, 10, -4 },
              { 61231, 10, -4 },
              { 55135, 10, -4 }
            },
            y {
              { 14883, 10, -4 },
              { -10689, 10, -4 },
              { 7525, 10, -4 },
              { 6477, 10, -4 },
              { -7168, 10, -4 },
              { 56, 10, -4 },
              { 172, 10, -4 },
              { 1159, 10, -3 },
              { -1599, 10, -3 },
              { 2646, 10, -4 },
              { -10968, 10, -4 },
              { -11555, 10, -4 },
              { 12001, 10, -4 },
              { -11454, 10, -4 },
              { 12101, 10, -4 },
              { 373, 10, -4 },
              { 22235, 10, -4 },
              { -26644, 10, -4 },
              { -17887, 10, -4 },
              { -2089, 10, -3 },
              { 21395, 10, -4 },
              { -20583, 10, -4 },
              { 21292, 10, -4 },
              { 449, 10, -4 },
              { 1125, 10, -4 },
              { 17416, 10, -4 }
            },
            z {
              { 1886, 10, -4 },
              { -1349, 10, -4 },
              { 94, 10, -3 },
              { 819, 10, -4 },
              { -902, 10, -4 },
              { 17, 10, -4 },
              { 27, 10, -4 },
              { 1463, 10, -4 },
              { -2011, 10, -4 },
              { 336, 10, -4 },
              { -1378, 10, -4 },
              { 2714, 10, -4 },
              { -2657, 10, -4 },
              { 2716, 10, -4 },
              { -2653, 10, -4 },
              { 33, 10, -4 },
              { 2804, 10, -4 },
              { -3353, 10, -4 },
              { -2251, 10, -4 },
              { 4864, 10, -4 },
              { -5086, 10, -4 },
              { 481, 10, -3 },
              { -4802, 10, -4 },
              { 21, 10, -4 },
              { 149, 10, -4 },
              { 2201, 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 "0007016D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 516523, 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 { 30517, 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 {
                  "10014705 185 18186799150248645629",
                  "10608611 8 18409726253455528717",
                  "11401426 45 18411416223943255448",
                  "11471102 20 18413387622944021268",
                  "11615757 297 17704356584526027907",
                  "12032990 46 18411985745196652647",
                  "12107183 9 17689433784917074937",
                  "12236239 1 17203892959332616081",
                  "13214271 11 18411416224323024911",
                  "13296908 3 18410856542697407655",
                  "13675066 3 18342173392573192752",
                  "14123238 8 18410573998041634285",
                  "14252887 29 17703518726785546750",
                  "15196674 1 18410855438653331814",
                  "15219456 202 18411138021979609207",
                  "15375358 24 18409450280010151427",
                  "15536298 74 18342176648369419142",
                  "17834072 33 18271804652764303711",
                  "17834074 16 18409168813865916435",
                  "18186145 218 17967247572622575863",
                  "18522853 276 18341896290116003473",
                  "200 152 17989202651408659819",
                  "20279233 1 18334301967434398155",
                  "20645477 56 18260546693779946845",
                  "20645477 70 18200594696461383150",
                  "21267235 1 18411428305691787199",
                  "221490 88 18264213684789844659",
                  "22485316 2 18409165502282574939",
                  "22854114 59 18413389847315093963",
                  "23402539 116 17312816082795972629",
                  "23402655 69 18343581824018726924",
                  "23557571 272 17603862291083733005",
                  "23559900 14 18338795594496048754",
                  "26918003 58 18410290306882950106",
                  "33824 294 18410011009924624506",
                  "34934 24 18411694378936873407",
                  "3545911 37 18410576184443835981",
                  "42 15 18335422356882226207",
                  "4214541 1 18409730634401161965",
                  "474 4 16588880125467153972",
                  "4921388 177 16443640081298372715",
                  "4990 188 18131359596211236094",
                  "5104073 3 18410573950812825723",
                  "542803 24 17022625277380196773",
                  "69090 78 18413105074194266847",
                  "77779 3 18410013225868747127",
                  "8809292 202 18261116296363318779",
                  "9709674 26 18409174319935323387"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32316, 10, -2 },
                  { 1033, 10, -2 },
                  { 16, 10, -1 },
                  { 64, 10, -2 },
                  { 34, 10, -2 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { -26, 10, -2 },
                  { 3, 10, -2 },
                  { -4, 10, -2 },
                  { 0, 10, 0 },
                  { 7, 10, -2 },
                  { -1, 10, -2 },
                  { 44, 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 { 707379, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1768, 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 "2010.05.05"
            },
            value ivec {
              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 {
          "26",
          "1 -0.08",
          "10 0.1",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.4",
          "26 0.4",
          "3 -0.9",
          "4 0.04",
          "5 0.23",
          "6 0.33",
          "7 0.05",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 1, 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 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "5 1 2 4 5 6 rings",
          "6 4 5 8 9 10 11 rings",
          "6 7 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 1
    }
  }
}