PC-Compounds ::= {
  {
    id {
      id cid 1474487
    },
    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
      },
      element {
        br,
        br,
        cl,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        13,
        16,
        14,
        9,
        12,
        11,
        12,
        8,
        9,
        11,
        17,
        21,
        22,
        12,
        14,
        15,
        13,
        16,
        18,
        19,
        23,
        17,
        24,
        20,
        25,
        20,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 48111, 10, -4 },
              { 56335, 10, -4 },
              { -39734, 10, -4 },
              { -5438, 10, -4 },
              { 22164, 10, -4 },
              { -20529, 10, -4 },
              { 17739, 10, -4 },
              { 21135, 10, -4 },
              { 5326, 10, -4 },
              { -28064, 10, -4 },
              { 25328, 10, -4 },
              { -17826, 10, -4 },
              { 37924, 10, -4 },
              { -38216, 10, -4 },
              { -26946, 10, -4 },
              { 41295, 10, -4 },
              { 32048, 10, -4 },
              { -4762, 10, -3 },
              { -36348, 10, -4 },
              { -46685, 10, -4 },
              { 3875, 10, -4 },
              { 582, 10, -3 },
              { -18967, 10, -4 },
              { 34843, 10, -4 },
              { -55737, 10, -4 },
              { -35629, 10, -4 },
              { -54008, 10, -4 }
            },
            y {
              { 21053, 10, -4 },
              { 197, 10, -4 },
              { -2236, 10, -3 },
              { -3997, 10, -4 },
              { 10764, 10, -4 },
              { -14323, 10, -4 },
              { -7265, 10, -4 },
              { -15255, 10, -4 },
              { -10947, 10, -4 },
              { 115, 10, -3 },
              { 3582, 10, -4 },
              { -6668, 10, -4 },
              { 6408, 10, -4 },
              { -5165, 10, -4 },
              { 14924, 10, -4 },
              { -1404, 10, -4 },
              { -12426, 10, -4 },
              { 2576, 10, -4 },
              { 22666, 10, -4 },
              { 16492, 10, -4 },
              { -21788, 10, -4 },
              { -8017, 10, -4 },
              { 19847, 10, -4 },
              { -18864, 10, -4 },
              { -2077, 10, -4 },
              { 33501, 10, -4 },
              { 22521, 10, -4 }
            },
            z {
              { -6689, 10, -4 },
              { 20248, 10, -4 },
              { 5434, 10, -4 },
              { -455, 10, -3 },
              { -18004, 10, -4 },
              { -18533, 10, -4 },
              { -4272, 10, -4 },
              { 6224, 10, -4 },
              { -10892, 10, -4 },
              { -203, 10, -3 },
              { -8503, 10, -4 },
              { -9411, 10, -4 },
              { -894, 10, -4 },
              { 488, 10, -3 },
              { -2406, 10, -4 },
              { 9428, 10, -4 },
              { 12466, 10, -4 },
              { 11677, 10, -4 },
              { 4392, 10, -4 },
              { 11433, 10, -4 },
              { -10118, 10, -4 },
              { -21438, 10, -4 },
              { -7893, 10, -4 },
              { 20972, 10, -4 },
              { 17212, 10, -4 },
              { 4194, 10, -4 },
              { 16723, 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 "00167FB700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 527323, 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 { 35522, 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 {
                  "10498660 4 16845290527409414561",
                  "11552529 35 17970070160663436795",
                  "11796584 16 11819262352732975736",
                  "12107183 9 17756983415598687601",
                  "12363563 72 13551199878829218199",
                  "12403259 118 18411980260856036809",
                  "12596602 18 18041559238575328960",
                  "12633257 1 17458349632292320114",
                  "12788726 201 17981036728420440574",
                  "12892183 10 17968101901868689693",
                  "13103583 49 17895185546537075448",
                  "13583140 156 18188194438640501757",
                  "13675066 3 18271806791758562158",
                  "14252887 29 16153423952834657220",
                  "14341114 176 18186527596007851256",
                  "14341114 328 18334019405783372001",
                  "14739800 52 17912346922146508168",
                  "15183329 4 10807944759922667304",
                  "15188451 53 16950568805025078859",
                  "15238133 3 18343301457803254224",
                  "15475509 8 18337964407541093524",
                  "15880784 105 16950278533232665648",
                  "1798214 20 8862938364363508696",
                  "19050596 39 18259989279501013947",
                  "19377110 9 18187655763937033731",
                  "193927 3 13045950092067395789",
                  "19862831 5 9727629509945707239",
                  "20645477 56 17346883376904130615",
                  "20715895 44 17904479602516523381",
                  "20739085 24 17748827406712875788",
                  "20871999 31 9799689311649598655",
                  "21033648 29 17489874829668128113",
                  "21065198 48 18260830414248807298",
                  "21503847 285 18336835208397584788",
                  "21756936 100 18268712886829523124",
                  "21864079 5 18059570338608111948",
                  "23402655 69 12103850076984626338",
                  "23403322 49 11746943092234061209",
                  "23503953 91 18187649076662391171",
                  "23557571 272 17131561651060280789",
                  "23559900 14 18125739893424144007",
                  "27216 239 18060137622747576163",
                  "341906 21 18060419096985932073",
                  "3472631 163 17489579069604051072",
                  "3737641 26 16880182305389823146",
                  "38570 142 17970651760293103516",
                  "5104073 3 18186521033530159480",
                  "559249 180 9078573468280466837",
                  "5924683 9 18335417998144990499",
                  "633830 44 18410294735669621742",
                  "7097593 13 18115585920594842331",
                  "7808743 9 18059295473691402500",
                  "7970288 3 13118297957381325065",
                  "960060 61 12031790271122885192"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39778, 10, -2 },
                  { 13, 10, 0 },
                  { 216, 10, -2 },
                  { 164, 10, -2 },
                  { 381, 10, -2 },
                  { 45, 10, -2 },
                  { 5, 10, -2 },
                  { 318, 10, -2 },
                  { 65, 10, -1 },
                  { -114, 10, -2 },
                  { 7, 10, -2 },
                  { 98, 10, -2 },
                  { -12, 10, -2 },
                  { -188, 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 { 810657, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2359, 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 {
              2,
              100,
              64,
              25,
              69,
              99,
              21,
              81,
              4,
              89,
              67,
              80,
              12,
              11,
              63,
              37,
              82,
              50,
              86,
              88,
              16,
              103,
              114,
              72,
              8,
              71,
              66,
              3,
              61,
              98,
              20,
              15,
              115,
              92,
              41,
              113,
              85,
              112,
              24,
              55,
              105,
              7,
              51,
              59,
              68,
              1,
              104,
              9,
              43,
              22,
              70,
              10,
              47,
              95,
              18,
              87,
              60,
              93,
              96,
              46,
              52,
              84,
              73,
              42,
              13,
              76,
              23,
              19,
              65,
              58,
              14,
              77,
              117,
              53,
              83,
              94,
              97,
              74,
              101,
              91,
              62,
              29,
              33,
              48,
              108,
              102,
              45,
              116,
              106,
              5,
              57,
              32,
              44,
              6,
              39,
              40,
              54,
              30,
              38,
              75,
              79,
              28,
              36,
              90,
              78,
              26,
              34,
              111,
              109,
              110,
              17,
              35,
              49,
              31,
              27,
              56,
              107
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.11",
          "10 0.09",
          "11 0.62",
          "12 0.63",
          "13 0.12",
          "14 0.18",
          "15 -0.15",
          "16 0.12",
          "17 0.38",
          "18 -0.15",
          "19 -0.15",
          "2 -0.11",
          "20 -0.15",
          "23 0.15",
          "24 0.06",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.18",
          "4 -0.43",
          "5 -0.57",
          "6 -0.57",
          "7 -0.3",
          "8 -0.51",
          "9 0.58"
        }
      },
      {
        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 { 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 hydrophobe",
          "1 2 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "6 10 14 15 18 19 20 rings",
          "6 7 8 11 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}