PC-Compounds ::= {
  {
    id {
      id cid 10176607
    },
    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 {
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15
      },
      aid2 {
        4,
        10,
        22,
        7,
        8,
        11,
        13,
        15,
        5,
        6,
        7,
        8,
        16,
        17,
        9,
        18,
        19,
        20,
        21,
        23,
        24,
        10,
        25,
        26,
        27,
        28,
        12,
        13,
        14,
        29,
        30,
        15,
        31,
        32
      },
      order {
        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,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 7,
        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
        },
        conformers {
          {
            x {
              { -32864, 10, -4 },
              { 2582, 10, -4 },
              { 39108, 10, -4 },
              { -21064, 10, -4 },
              { -16703, 10, -4 },
              { -25659, 10, -4 },
              { -831, 10, -3 },
              { -2351, 10, -4 },
              { -34724, 10, -4 },
              { -38053, 10, -4 },
              { 15754, 10, -4 },
              { 20155, 10, -4 },
              { 25975, 10, -4 },
              { 33577, 10, -4 },
              { 42576, 10, -4 },
              { -23011, 10, -4 },
              { -16668, 10, -4 },
              { -31512, 10, -4 },
              { -17422, 10, -4 },
              { -7889, 10, -4 },
              { -7737, 10, -4 },
              { -30591, 10, -4 },
              { 3392, 10, -4 },
              { -2148, 10, -4 },
              { -2957, 10, -3 },
              { -43725, 10, -4 },
              { -33164, 10, -4 },
              { -4882, 10, -3 },
              { 13128, 10, -4 },
              { 23782, 10, -4 },
              { 36897, 10, -4 },
              { 53159, 10, -4 }
            },
            y {
              { -423, 10, -4 },
              { 46, 10, -2 },
              { 6886, 10, -4 },
              { 3459, 10, -4 },
              { 17868, 10, -4 },
              { 99, 10, -3 },
              { -4438, 10, -4 },
              { 18115, 10, -4 },
              { -11221, 10, -4 },
              { -12559, 10, -4 },
              { 876, 10, -4 },
              { -12324, 10, -4 },
              { 9894, 10, -4 },
              { -15804, 10, -4 },
              { -5918, 10, -4 },
              { 25355, 10, -4 },
              { 20053, 10, -4 },
              { 9478, 10, -4 },
              { -716, 10, -4 },
              { -13965, 10, -4 },
              { -6436, 10, -4 },
              { -2103, 10, -4 },
              { 25784, 10, -4 },
              { 20235, 10, -4 },
              { -20197, 10, -4 },
              { -9837, 10, -4 },
              { -21428, 10, -4 },
              { -13536, 10, -4 },
              { -20084, 10, -4 },
              { 2029, 10, -3 },
              { -25928, 10, -4 },
              { -8118, 10, -4 }
            },
            z {
              { -958, 10, -3 },
              { -173, 10, -3 },
              { 3932, 10, -4 },
              { -19, 10, -2 },
              { -4406, 10, -4 },
              { 12486, 10, -4 },
              { -5508, 10, -4 },
              { 843, 10, -4 },
              { 11486, 10, -4 },
              { -3307, 10, -4 },
              { -786, 10, -4 },
              { -3357, 10, -4 },
              { 2821, 10, -4 },
              { -2319, 10, -4 },
              { 1326, 10, -4 },
              { 489, 10, -4 },
              { -15169, 10, -4 },
              { 16253, 10, -4 },
              { 19498, 10, -4 },
              { -109, 10, -4 },
              { -1628, 10, -3 },
              { -19364, 10, -4 },
              { -4463, 10, -4 },
              { 11593, 10, -4 },
              { 15077, 10, -4 },
              { 17568, 10, -4 },
              { -7505, 10, -4 },
              { -4977, 10, -4 },
              { -6285, 10, -4 },
              { 5088, 10, -4 },
              { -4315, 10, -4 },
              { 2269, 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 "009B485F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 432086, 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 { 35542, 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 {
                  "10608611 8 18339635642875676564",
                  "10618630 7 18409450284304813460",
                  "11127187 94 17168144568186618499",
                  "11132069 177 18201430406860361286",
                  "11543360 7 15864361271760184694",
                  "11615757 297 17775565347081793576",
                  "12032990 46 18409732858977787614",
                  "12251169 10 17846501451880567087",
                  "12916754 54 18273214179500474654",
                  "12932764 1 17632567254303825804",
                  "13296908 3 18408884014447167316",
                  "13693222 15 18342176656779986166",
                  "14144814 61 18273494555107878286",
                  "14252887 29 18202293502066200022",
                  "14289901 80 18413105056940200488",
                  "14943859 89 13039190303164365374",
                  "15309172 13 17704354359522166927",
                  "15375358 24 18334006186069187607",
                  "15375462 189 17988925595499707322",
                  "15653759 3 18335704892879421768",
                  "16945 1 18339084894486330997",
                  "17844478 74 18411141316129984312",
                  "18186145 218 8646774395496132040",
                  "19107657 162 18260551121221134162",
                  "19141452 34 18412549842761319603",
                  "19422 9 18131356297402065282",
                  "200 152 17988633104290565581",
                  "20201158 50 18260830405648407859",
                  "20279233 1 18186238428781857499",
                  "20281407 28 18408888438131619813",
                  "20281475 54 18337117859889470209",
                  "20645477 70 18271796870215342847",
                  "20671657 53 16877663491168347029",
                  "21061003 4 18412266159707097761",
                  "21501925 9 18408602582525709044",
                  "221490 88 18339084783518846638",
                  "22485316 2 18411134736266350159",
                  "22854114 59 18202279225726445720",
                  "2306618 200 17988360360803403057",
                  "23402539 116 18113611283805400542",
                  "23557571 272 17676476229526261340",
                  "23559900 14 18260821554269287442",
                  "25610 137 18410295826195740468",
                  "26918003 58 18261106370282187554",
                  "2748010 2 18269269071787752444",
                  "2871803 45 18334571326250506806",
                  "3082319 5 13479134622374351395",
                  "4921388 177 15936422130094499387",
                  "5104073 3 18340763737679178120",
                  "57812782 119 18259982665251274136",
                  "633830 44 10737552904489001579",
                  "81228 2 18114464436004291125",
                  "83771 10 18411702097077286065",
                  "9709674 26 18409451345357414534",
                  "9882013 296 18060702809688050470"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29375, 10, -2 },
                  { 786, 10, -2 },
                  { 169, 10, -2 },
                  { 92, 10, -2 },
                  { 278, 10, -2 },
                  { 29, 10, -2 },
                  { 15, 10, -2 },
                  { -293, 10, -2 },
                  { 75, 10, -2 },
                  { -4, 10, -2 },
                  { -7, 10, -2 },
                  { -73, 10, -2 },
                  { -9, 10, -2 },
                  { 46, 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 { 627507, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 163, 10, 0 }
              }
            }
          }
        },
        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,
              10,
              6,
              8,
              11,
              3,
              16,
              13,
              14,
              7,
              9,
              2,
              5,
              4,
              15,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.9",
          "10 0.27",
          "11 0.1",
          "12 -0.15",
          "13 0.16",
          "14 -0.15",
          "15 0.16",
          "2 -0.84",
          "22 0.36",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 0.27",
          "7 0.37",
          "8 0.37"
        }
      },
      {
        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 { 26, 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 {
          "7",
          "1 1 cation",
          "1 1 donor",
          "1 2 cation",
          "1 3 acceptor",
          "5 1 4 6 9 10 rings",
          "5 2 4 5 7 8 rings",
          "6 3 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}