PC-Compounds ::= {
  {
    id {
      id cid 66904552
    },
    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,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        7,
        9,
        12,
        12,
        20,
        18,
        20,
        20,
        24,
        43,
        25,
        28,
        26,
        27,
        8,
        30,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        11,
        13,
        14,
        15,
        17,
        37,
        16,
        36,
        18,
        19,
        17,
        38,
        39,
        21,
        22,
        40,
        23,
        41,
        23,
        42,
        44,
        25,
        45,
        46,
        26,
        47,
        28,
        29,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 15217, 10, -4 },
              { 764, 10, -3 },
              { 21814, 10, -4 },
              { 216, 10, -4 },
              { -24759, 10, -4 },
              { -36882, 10, -4 },
              { 1937, 10, -3 },
              { 7869, 10, -4 },
              { 4261, 10, -4 },
              { -5548, 10, -4 },
              { -7384, 10, -4 },
              { 17602, 10, -4 },
              { -1648, 10, -3 },
              { -20017, 10, -4 },
              { 29869, 10, -4 },
              { -3079, 10, -3 },
              { -29029, 10, -4 },
              { 31555, 10, -4 },
              { 40123, 10, -4 },
              { 10387, 10, -4 },
              { 43702, 10, -4 },
              { 52161, 10, -4 },
              { 53949, 10, -4 },
              { -12436, 10, -4 },
              { -22162, 10, -4 },
              { -28117, 10, -4 },
              { -39479, 10, -4 },
              { -33526, 10, -4 },
              { -49126, 10, -4 },
              { 28487, 10, -4 },
              { 21644, 10, -4 },
              { 7263, 10, -4 },
              { 9992, 10, -4 },
              { 1022, 10, -4 },
              { 7841, 10, -4 },
              { -21523, 10, -4 },
              { -15266, 10, -4 },
              { -40562, 10, -4 },
              { -3744, 10, -3 },
              { 38981, 10, -4 },
              { 45354, 10, -4 },
              { 60102, 10, -4 },
              { 2149, 10, -4 },
              { 63314, 10, -4 },
              { -16463, 10, -4 },
              { -11625, 10, -4 },
              { -26093, 10, -4 },
              { -35568, 10, -4 },
              { -57697, 10, -4 },
              { -52889, 10, -4 },
              { -44285, 10, -4 }
            },
            y {
              { 16172, 10, -4 },
              { -2895, 10, -4 },
              { -22281, 10, -4 },
              { -22124, 10, -4 },
              { -8463, 10, -4 },
              { -33584, 10, -4 },
              { 27465, 10, -4 },
              { 30941, 10, -4 },
              { 1942, 10, -3 },
              { 31442, 10, -4 },
              { 25554, 10, -4 },
              { 3154, 10, -4 },
              { 37301, 10, -4 },
              { 25971, 10, -4 },
              { -2823, 10, -4 },
              { 31915, 10, -4 },
              { 37552, 10, -4 },
              { -15948, 10, -4 },
              { 3702, 10, -4 },
              { -15413, 10, -4 },
              { -2226, 10, -3 },
              { -2844, 10, -4 },
              { -1584, 10, -3 },
              { -16152, 10, -4 },
              { -1867, 10, -3 },
              { -31007, 10, -4 },
              { -23378, 10, -4 },
              { -1104, 10, -3 },
              { -25866, 10, -4 },
              { 25233, 10, -4 },
              { 36068, 10, -4 },
              { 23382, 10, -4 },
              { 40592, 10, -4 },
              { 10414, 10, -4 },
              { 26611, 10, -4 },
              { 21654, 10, -4 },
              { 41692, 10, -4 },
              { 32147, 10, -4 },
              { 42142, 10, -4 },
              { 13833, 10, -4 },
              { -32433, 10, -4 },
              { 2156, 10, -4 },
              { -31637, 10, -4 },
              { -21023, 10, -4 },
              { -206, 10, -2 },
              { -5413, 10, -4 },
              { -39271, 10, -4 },
              { -2793, 10, -4 },
              { -19107, 10, -4 },
              { -36144, 10, -4 },
              { -24326, 10, -4 }
            },
            z {
              { 4827, 10, -4 },
              { -6275, 10, -4 },
              { -8256, 10, -4 },
              { -17415, 10, -4 },
              { -74, 10, -3 },
              { 2204, 10, -4 },
              { -3562, 10, -4 },
              { -13079, 10, -4 },
              { 14021, 10, -4 },
              { -611, 10, -3 },
              { 6576, 10, -4 },
              { 465, 10, -4 },
              { -12635, 10, -4 },
              { 12625, 10, -4 },
              { 3216, 10, -4 },
              { 6061, 10, -4 },
              { -6555, 10, -4 },
              { -1491, 10, -4 },
              { 10278, 10, -4 },
              { -1028, 10, -3 },
              { 1071, 10, -4 },
              { 12696, 10, -4 },
              { 8086, 10, -4 },
              { -20337, 10, -4 },
              { -915, 10, -3 },
              { -7704, 10, -4 },
              { 10616, 10, -4 },
              { 917, 10, -3 },
              { 21678, 10, -4 },
              { -9227, 10, -4 },
              { 2862, 10, -4 },
              { -21009, 10, -4 },
              { -17826, 10, -4 },
              { 19386, 10, -4 },
              { 21488, 10, -4 },
              { 22487, 10, -4 },
              { -22505, 10, -4 },
              { 10795, 10, -4 },
              { -11669, 10, -4 },
              { 1404, 10, -3 },
              { -243, 10, -3 },
              { 18157, 10, -4 },
              { -20323, 10, -4 },
              { 9934, 10, -4 },
              { -29521, 10, -4 },
              { -22434, 10, -4 },
              { -14417, 10, -4 },
              { 15894, 10, -4 },
              { 20852, 10, -4 },
              { 21377, 10, -4 },
              { 31374, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03FCE1E800000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1077529, 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 { 4573, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10074138 170 18047725149750256898",
                  "10190108 129 18120670268794545456",
                  "10688039 33 18335701675959551099",
                  "11014199 57 18339079422682483266",
                  "11135609 12 18334292102079512753",
                  "11387372 6 17255658817795679106",
                  "11421498 54 17971492924667447572",
                  "11578080 2 17129262525392188872",
                  "12156800 1 18125469490503571837",
                  "12422481 6 18199488618060181417",
                  "12633257 1 18194127536565689683",
                  "13140716 1 18270395113396620141",
                  "13402501 40 18199183993347219269",
                  "13965767 371 17560246966827829218",
                  "17138139 8 17123896814001892301",
                  "20587220 17 15981746035812813873",
                  "20739085 24 18123471849837890192",
                  "21041028 32 18337949111980884310",
                  "21421861 104 18194141795903844593",
                  "22182313 1 17845098372481489390",
                  "4409770 3 18339069381296462559",
                  "469060 322 17386002824305588342",
                  "5104073 3 18196913523875253746",
                  "513202 73 18338521842045064586",
                  "57091435 65 18050292758245420461",
                  "7097593 13 17909827978854662199"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56692, 10, -2 },
                  { 898, 10, -2 },
                  { 577, 10, -2 },
                  { 164, 10, -2 },
                  { 629, 10, -2 },
                  { 294, 10, -2 },
                  { -2, 10, -2 },
                  { -734, 10, -2 },
                  { 48, 10, -1 },
                  { -673, 10, -2 },
                  { -88, 10, -2 },
                  { -94, 10, -2 },
                  { -47, 10, -2 },
                  { 103, 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 { 1256148, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2955, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              24,
              90,
              101,
              170,
              159,
              153,
              28,
              177,
              147,
              100,
              41,
              76,
              42,
              174,
              49,
              10,
              37,
              35,
              32,
              60,
              120,
              27,
              157,
              95,
              70,
              39,
              91,
              176,
              56,
              112,
              14,
              96,
              47,
              4,
              88,
              38,
              64,
              104,
              31,
              15,
              181,
              175,
              113,
              98,
              137,
              25,
              138,
              46,
              145,
              134,
              109,
              155,
              169,
              18,
              65,
              178,
              182,
              8,
              110,
              73,
              103,
              78,
              154,
              143,
              180,
              9,
              151,
              106,
              144,
              43,
              156,
              162,
              111,
              48,
              125,
              131,
              93,
              61,
              54,
              146,
              23,
              165,
              52,
              117,
              150,
              127,
              163,
              129,
              74,
              172,
              84,
              36,
              17,
              6,
              148,
              158,
              122,
              2,
              30,
              126,
              133,
              87,
              59,
              115,
              79,
              94,
              53,
              19,
              130,
              21,
              108,
              128,
              81,
              13,
              58,
              179,
              86,
              152,
              105,
              50,
              116,
              16,
              99,
              97,
              168,
              139,
              55,
              44,
              107,
              119,
              121,
              85,
              22,
              75,
              173,
              68,
              63,
              171,
              72,
              123,
              51,
              57,
              80,
              136,
              118,
              34,
              92,
              40,
              149,
              82,
              77,
              160,
              141,
              69,
              29,
              135,
              161,
              140,
              71,
              66,
              132,
              11,
              102,
              33,
              7,
              67,
              166,
              12,
              142,
              124,
              1,
              20,
              83,
              167,
              26,
              45,
              5,
              164,
              89,
              62,
              114
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.84",
          "10 -0.14",
          "11 -0.14",
          "12 0.41",
          "13 -0.15",
          "14 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.31",
          "19 -0.15",
          "2 -0.62",
          "20 0.72",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.51",
          "25 0.17",
          "26 0.16",
          "27 0.17",
          "28 0.16",
          "29 0.14",
          "3 -0.62",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.87",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "44 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 0.37",
          "8 0.14",
          "9 0.51"
        }
      },
      {
        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 { 48, 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 {
          "9",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "4 2 3 4 20 cation",
          "6 1 7 8 9 10 11 rings",
          "6 10 11 13 14 16 17 rings",
          "6 15 18 19 21 22 23 rings",
          "6 2 3 12 15 18 20 rings",
          "6 5 6 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 4
    }
  }
}