PC-Compounds ::= {
  {
    id {
      id cid 5191182
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        13,
        14,
        18,
        17,
        19,
        17,
        21,
        24,
        20,
        14,
        18,
        33,
        9,
        18,
        34,
        20,
        35,
        11,
        12,
        13,
        14,
        17,
        15,
        25,
        26,
        16,
        27,
        28,
        29,
        30,
        31,
        32,
        36,
        37,
        38,
        21,
        22,
        23,
        39,
        24,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 11534, 10, -4 },
              { -11301, 10, -4 },
              { 27895, 10, -4 },
              { 48667, 10, -4 },
              { -52277, 10, -4 },
              { -27688, 10, -4 },
              { 9027, 10, -4 },
              { -12139, 10, -4 },
              { -2589, 10, -3 },
              { 34351, 10, -4 },
              { 29484, 10, -4 },
              { 47349, 10, -4 },
              { 25576, 10, -4 },
              { 17347, 10, -4 },
              { 58873, 10, -4 },
              { 26878, 10, -4 },
              { 36328, 10, -4 },
              { -4713, 10, -4 },
              { 34041, 10, -4 },
              { -33135, 10, -4 },
              { -47704, 10, -4 },
              { -57355, 10, -4 },
              { -69386, 10, -4 },
              { -65762, 10, -4 },
              { 46644, 10, -4 },
              { 49786, 10, -4 },
              { 60206, 10, -4 },
              { 68224, 10, -4 },
              { 57115, 10, -4 },
              { 26227, 10, -4 },
              { 19099, 10, -4 },
              { 36537, 10, -4 },
              { 13936, 10, -4 },
              { -7766, 10, -4 },
              { -30104, 10, -4 },
              { 26115, 10, -4 },
              { 40042, 10, -4 },
              { 40202, 10, -4 },
              { -56237, 10, -4 },
              { -79441, 10, -4 },
              { -71285, 10, -4 }
            },
            y {
              { -14125, 10, -4 },
              { 23551, 10, -4 },
              { 23389, 10, -4 },
              { 14188, 10, -4 },
              { 7842, 10, -4 },
              { -16584, 10, -4 },
              { 12022, 10, -4 },
              { 4046, 10, -4 },
              { 4969, 10, -4 },
              { -12142, 10, -4 },
              { 1171, 10, -4 },
              { -15608, 10, -4 },
              { -21444, 10, -4 },
              { 1312, 10, -4 },
              { -1606, 10, -3 },
              { -36182, 10, -4 },
              { 13098, 10, -4 },
              { 12346, 10, -4 },
              { 35549, 10, -4 },
              { -6033, 10, -4 },
              { -4174, 10, -4 },
              { -12743, 10, -4 },
              { -5425, 10, -4 },
              { 7036, 10, -4 },
              { -25396, 10, -4 },
              { -859, 10, -3 },
              { -645, 10, -3 },
              { -18538, 10, -4 },
              { -23651, 10, -4 },
              { -40367, 10, -4 },
              { -40934, 10, -4 },
              { -39077, 10, -4 },
              { 2071, 10, -3 },
              { -2437, 10, -4 },
              { 13824, 10, -4 },
              { 42662, 10, -4 },
              { 3371, 10, -3 },
              { 39769, 10, -4 },
              { -22947, 10, -4 },
              { -8807, 10, -4 },
              { 15965, 10, -4 }
            },
            z {
              { 9751, 10, -4 },
              { 21101, 10, -4 },
              { -8365, 10, -4 },
              { -528, 10, -3 },
              { 173, 10, -4 },
              { -6151, 10, -4 },
              { 9053, 10, -4 },
              { 2221, 10, -4 },
              { 1548, 10, -4 },
              { -1887, 10, -4 },
              { -439, 10, -4 },
              { -8163, 10, -4 },
              { 3233, 10, -4 },
              { 5662, 10, -4 },
              { 1856, 10, -4 },
              { 37, 10, -2 },
              { -4771, 10, -4 },
              { 10326, 10, -4 },
              { -12771, 10, -4 },
              { -284, 10, -3 },
              { -3505, 10, -4 },
              { -7281, 10, -4 },
              { -5865, 10, -4 },
              { -1305, 10, -4 },
              { -13077, 10, -4 },
              { -16221, 10, -4 },
              { 6919, 10, -4 },
              { -3266, 10, -4 },
              { 9551, 10, -4 },
              { -6399, 10, -4 },
              { 9771, 10, -4 },
              { 7967, 10, -4 },
              { 1102, 10, -3 },
              { -4247, 10, -4 },
              { 4163, 10, -4 },
              { -15235, 10, -4 },
              { -21731, 10, -4 },
              { -4776, 10, -4 },
              { -10652, 10, -4 },
              { -7912, 10, -4 },
              { 1238, 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 "004F360E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 542345, 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 { 52296, 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 {
                  "10693767 8 18270973328350309558",
                  "11135609 127 18338226189091256981",
                  "11135609 187 18264494047829591440",
                  "12107183 9 17836086676554160601",
                  "12236239 1 18343865515504543245",
                  "12293681 160 17985560080892231048",
                  "12516196 113 17846774109727262755",
                  "12730499 353 17895201003797670539",
                  "12788726 201 17775577416140576681",
                  "14576447 43 18339924801627981682",
                  "15183329 4 18339074896661951553",
                  "15475509 35 14189309110183720164",
                  "15537594 2 18059576949000468119",
                  "17844677 252 18335143064382190749",
                  "18681886 176 18342170056022193330",
                  "19319366 153 18341044215780922406",
                  "20028762 73 18271806779438676094",
                  "20554085 129 18057317508925923024",
                  "20612939 158 18407762547078611793",
                  "20645477 70 18408319969219342531",
                  "21267235 1 18272374139658404091",
                  "21315759 148 17676216784269787435",
                  "221357 26 18259982643581454132",
                  "22950370 63 18273213093496000675",
                  "23522609 53 17986137247736086737",
                  "23559900 14 18410568513363168426",
                  "23622692 118 18200599094734448552",
                  "239999 70 18411420605179649934",
                  "25147074 1 18201171957040100137",
                  "266924 1 18271820002920060208",
                  "3004659 81 18411978044373265899",
                  "351380 3 17846774105511643991",
                  "4073 2 18113622322162002243",
                  "4098825 35 18187642453928614709",
                  "46194498 28 18113053839704823188",
                  "465052 167 17703790340607114143",
                  "6327066 14 17826803839321220044",
                  "7164475 11 18268993094116245848",
                  "960060 61 18413105087184325941"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46319, 10, -2 },
                  { 1548, 10, -2 },
                  { 331, 10, -2 },
                  { 119, 10, -2 },
                  { 2275, 10, -2 },
                  { 69, 10, -2 },
                  { -39, 10, -2 },
                  { -391, 10, -2 },
                  { 515, 10, -2 },
                  { -487, 10, -2 },
                  { 16, 10, -2 },
                  { -14, 10, -2 },
                  { 8, 10, -1 },
                  { -209, 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 { 953101, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 27, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              41,
              111,
              36,
              99,
              95,
              138,
              55,
              113,
              15,
              130,
              86,
              31,
              8,
              152,
              32,
              98,
              78,
              108,
              117,
              34,
              136,
              153,
              155,
              75,
              69,
              121,
              81,
              25,
              149,
              122,
              64,
              94,
              135,
              59,
              73,
              72,
              26,
              125,
              7,
              123,
              13,
              133,
              71,
              101,
              151,
              102,
              103,
              40,
              62,
              44,
              11,
              56,
              132,
              38,
              142,
              68,
              58,
              53,
              112,
              109,
              80,
              83,
              87,
              42,
              90,
              144,
              150,
              106,
              107,
              6,
              45,
              110,
              134,
              21,
              148,
              127,
              97,
              35,
              126,
              96,
              91,
              74,
              14,
              114,
              147,
              61,
              85,
              141,
              124,
              84,
              49,
              19,
              47,
              63,
              54,
              79,
              119,
              93,
              104,
              89,
              57,
              145,
              82,
              77,
              17,
              115,
              60,
              131,
              48,
              116,
              29,
              100,
              18,
              2,
              143,
              120,
              146,
              12,
              140,
              50,
              88,
              128,
              139,
              137,
              3,
              118,
              65,
              70,
              154,
              43,
              5,
              24,
              39,
              37,
              92,
              33,
              27,
              20,
              129,
              9,
              30,
              46,
              67,
              52,
              51,
              4,
              76,
              28,
              16,
              23,
              66,
              105,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.08",
          "10 -0.18",
          "11 -0.09",
          "12 0.18",
          "13 -0.14",
          "14 0.1",
          "16 0.18",
          "17 0.81",
          "18 0.5",
          "19 0.28",
          "2 -0.38",
          "20 0.71",
          "21 0.05",
          "22 -0.15",
          "23 -0.15",
          "24 -0.01",
          "3 -0.43",
          "33 0.37",
          "34 0.37",
          "35 0.37",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "5 -0.28",
          "6 -0.57",
          "7 -0.49",
          "8 -0.43",
          "9 -0.43"
        }
      },
      {
        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 { 9, 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 {
          "10",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "5 1 10 11 13 14 rings",
          "5 5 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 14
    }
  }
}