PC-Compounds ::= {
  {
    id {
      id cid 51750919
    },
    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,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        o,
        o,
        o,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        11,
        15,
        19,
        30,
        16,
        10,
        11,
        14,
        8,
        15,
        38,
        16,
        20,
        42,
        9,
        11,
        32,
        12,
        33,
        34,
        13,
        16,
        35,
        15,
        36,
        37,
        17,
        18,
        19,
        39,
        40,
        21,
        24,
        23,
        41,
        26,
        25,
        43,
        44,
        22,
        45,
        23,
        28,
        46,
        47,
        48,
        49,
        27,
        50,
        51,
        29,
        52,
        31,
        53,
        54,
        55,
        56,
        57,
        30,
        58,
        59,
        60,
        61,
        62
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 11,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 13,
        bottom 16,
        below 35,
        parity clockwise,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 13024, 10, -4 },
              { 48839, 10, -4 },
              { -33637, 10, -4 },
              { 665, 10, -3 },
              { 481, 10, -4 },
              { 34573, 10, -4 },
              { 13508, 10, -4 },
              { 2208, 10, -3 },
              { 20648, 10, -4 },
              { -642, 10, -4 },
              { 11543, 10, -4 },
              { 28558, 10, -4 },
              { -15038, 10, -4 },
              { -10603, 10, -4 },
              { 38849, 10, -4 },
              { 6642, 10, -4 },
              { -21721, 10, -4 },
              { -21652, 10, -4 },
              { -21169, 10, -4 },
              { 21525, 10, -4 },
              { -35014, 10, -4 },
              { -41626, 10, -4 },
              { -34944, 10, -4 },
              { -14847, 10, -4 },
              { 36046, 10, -4 },
              { -21006, 10, -4 },
              { 42948, 10, -4 },
              { -55836, 10, -4 },
              { -34221, 10, -4 },
              { -4152, 10, -3 },
              { 57562, 10, -4 },
              { 23396, 10, -4 },
              { 25318, 10, -4 },
              { 10338, 10, -4 },
              { 437, 10, -3 },
              { 33352, 10, -4 },
              { 22242, 10, -4 },
              { 39608, 10, -4 },
              { -14484, 10, -4 },
              { -6472, 10, -4 },
              { -16964, 10, -4 },
              { 12895, 10, -4 },
              { 20927, 10, -4 },
              { 1721, 10, -3 },
              { -40267, 10, -4 },
              { -39986, 10, -4 },
              { -655, 10, -3 },
              { -11244, 10, -4 },
              { -21678, 10, -4 },
              { 41474, 10, -4 },
              { 3649, 10, -3 },
              { -12461, 10, -4 },
              { 37919, 10, -4 },
              { 42346, 10, -4 },
              { -60968, 10, -4 },
              { -61365, 10, -4 },
              { -56309, 10, -4 },
              { -37959, 10, -4 },
              { -51865, 10, -4 },
              { 63045, 10, -4 },
              { 62318, 10, -4 },
              { 58511, 10, -4 }
            },
            y {
              { -24475, 10, -4 },
              { -32978, 10, -4 },
              { -11394, 10, -4 },
              { 18573, 10, -4 },
              { -5426, 10, -4 },
              { -14842, 10, -4 },
              { 26329, 10, -4 },
              { -9902, 10, -4 },
              { -16785, 10, -4 },
              { 6664, 10, -4 },
              { -14027, 10, -4 },
              { -29772, 10, -4 },
              { 103, 10, -2 },
              { -8205, 10, -4 },
              { -264, 10, -2 },
              { 17737, 10, -4 },
              { 5134, 10, -4 },
              { 18955, 10, -4 },
              { -16754, 10, -4 },
              { 37339, 10, -4 },
              { 8622, 10, -4 },
              { 17277, 10, -4 },
              { 22445, 10, -4 },
              { -4148, 10, -4 },
              { 33354, 10, -4 },
              { -29349, 10, -4 },
              { 28297, 10, -4 },
              { 21015, 10, -4 },
              { -31888, 10, -4 },
              { -20665, 10, -4 },
              { 24971, 10, -4 },
              { 847, 10, -4 },
              { -10644, 10, -4 },
              { -18728, 10, -4 },
              { 5442, 10, -4 },
              { -32732, 10, -4 },
              { -37903, 10, -4 },
              { -10607, 10, -4 },
              { 766, 10, -4 },
              { -14165, 10, -4 },
              { 23226, 10, -4 },
              { 24871, 10, -4 },
              { 45204, 10, -4 },
              { 41282, 10, -4 },
              { 4632, 10, -4 },
              { 292, 10, -2 },
              { 874, 10, -4 },
              { -1306, 10, -3 },
              { -765, 10, -3 },
              { 42049, 10, -4 },
              { 2556, 10, -3 },
              { -35912, 10, -4 },
              { 19346, 10, -4 },
              { 35935, 10, -4 },
              { 2372, 10, -3 },
              { 12638, 10, -4 },
              { 29532, 10, -4 },
              { -4078, 10, -3 },
              { -17853, 10, -4 },
              { 33787, 10, -4 },
              { 21413, 10, -4 },
              { 17123, 10, -4 }
            },
            z {
              { 13181, 10, -4 },
              { -1899, 10, -4 },
              { 10026, 10, -4 },
              { 19933, 10, -4 },
              { 7932, 10, -4 },
              { 2074, 10, -4 },
              { -872, 10, -4 },
              { -2986, 10, -4 },
              { -16427, 10, -4 },
              { 147, 10, -4 },
              { 6786, 10, -4 },
              { -1488, 10, -3 },
              { -2651, 10, -4 },
              { 17106, 10, -4 },
              { -437, 10, -3 },
              { 7668, 10, -4 },
              { -13752, 10, -4 },
              { 6064, 10, -4 },
              { 10727, 10, -4 },
              { 3703, 10, -4 },
              { -16137, 10, -4 },
              { -7423, 10, -4 },
              { 3678, 10, -4 },
              { -23221, 10, -4 },
              { 6124, 10, -4 },
              { 5197, 10, -4 },
              { -6565, 10, -4 },
              { -9974, 10, -4 },
              { 815, 10, -4 },
              { 3982, 10, -4 },
              { -3985, 10, -4 },
              { -3876, 10, -4 },
              { -24229, 10, -4 },
              { -19428, 10, -4 },
              { -9477, 10, -4 },
              { -24243, 10, -4 },
              { -1117, 10, -3 },
              { 9808, 10, -4 },
              { 21954, 10, -4 },
              { 25358, 10, -4 },
              { 1486, 10, -3 },
              { -10905, 10, -4 },
              { -3894, 10, -4 },
              { 12967, 10, -4 },
              { -24782, 10, -4 },
              { 10538, 10, -4 },
              { -28293, 10, -4 },
              { -18048, 10, -4 },
              { -31045, 10, -4 },
              { 10023, 10, -4 },
              { 13833, 10, -4 },
              { 4393, 10, -4 },
              { -10375, 10, -4 },
              { -14405, 10, -4 },
              { -684, 10, -4 },
              { -1436, 10, -3 },
              { -16831, 10, -4 },
              { -405, 10, -3 },
              { 2663, 10, -4 },
              { -516, 10, -4 },
              { -13178, 10, -4 },
              { 3588, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0315A80700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 70431, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50747, 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 {
                  "10675989 125 16244617094639050765",
                  "1100329 8 18266748977967112417",
                  "11578080 2 18260275160966659357",
                  "12293681 4 18196656185448642166",
                  "12788726 201 17762333609346983890",
                  "13149001 5 18336263444849564099",
                  "140371 6 18127134070015049192",
                  "14713325 29 18190461760318684929",
                  "14790565 3 18050013186166659937",
                  "15664445 248 17981888536240202332",
                  "17492 54 17898287196130522731",
                  "1813 80 17983286032920669828",
                  "18393751 57 9364763150851397126",
                  "19591789 44 17621040193499420706",
                  "20600515 1 17913226277190258184",
                  "21330990 113 17833557064700740265",
                  "22182313 1 18187372064415391369",
                  "23419403 2 18043842855533298873",
                  "23559900 14 18339920412271521602",
                  "23566358 2 18410299141614808009",
                  "3027735 51 18122347036542027281",
                  "3178227 256 18122077403666261265",
                  "3298306 158 18339927146817281804",
                  "350125 39 18262800816532661865",
                  "4280585 95 18266171722205628250",
                  "59755656 215 18265900348327138433",
                  "81228 2 17697605385684352432",
                  "9981440 41 17410732111993332545"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59955, 10, -2 },
                  { 974, 10, -2 },
                  { 512, 10, -2 },
                  { 16, 10, -1 },
                  { 331, 10, -2 },
                  { 25, 10, -2 },
                  { 34, 10, -2 },
                  { -298, 10, -2 },
                  { 236, 10, -2 },
                  { 407, 10, -2 },
                  { -18, 10, -2 },
                  { -58, 10, -2 },
                  { 26, 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 { 1268376, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3363, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              187,
              127,
              156,
              152,
              128,
              171,
              87,
              8,
              124,
              56,
              39,
              157,
              64,
              70,
              165,
              65,
              105,
              60,
              121,
              180,
              72,
              18,
              27,
              190,
              175,
              136,
              113,
              132,
              23,
              103,
              99,
              194,
              162,
              59,
              20,
              101,
              151,
              137,
              52,
              158,
              33,
              126,
              96,
              173,
              19,
              168,
              85,
              183,
              93,
              119,
              10,
              182,
              104,
              4,
              74,
              129,
              28,
              40,
              170,
              153,
              110,
              169,
              81,
              111,
              160,
              69,
              13,
              184,
              118,
              84,
              3,
              73,
              149,
              31,
              107,
              195,
              90,
              37,
              95,
              35,
              6,
              141,
              91,
              134,
              164,
              166,
              186,
              94,
              188,
              116,
              154,
              75,
              114,
              67,
              50,
              172,
              115,
              135,
              150,
              82,
              45,
              77,
              41,
              29,
              1,
              102,
              68,
              177,
              21,
              49,
              43,
              97,
              83,
              193,
              34,
              191,
              181,
              176,
              139,
              36,
              62,
              142,
              140,
              22,
              133,
              9,
              146,
              100,
              155,
              189,
              61,
              66,
              112,
              144,
              54,
              42,
              89,
              7,
              143,
              17,
              185,
              63,
              159,
              167,
              145,
              122,
              108,
              147,
              24,
              161,
              88,
              174,
              163,
              86,
              11,
              98,
              55,
              123,
              58,
              92,
              44,
              178,
              71,
              125,
              76,
              14,
              131,
              106,
              80,
              51,
              15,
              79,
              138,
              109,
              78,
              130,
              25,
              179,
              30,
              148,
              117,
              12,
              16,
              48,
              192,
              57,
              47,
              53,
              5,
              38,
              26,
              46,
              32,
              120
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.57",
          "10 0.5",
          "11 0.57",
          "12 0.06",
          "13 -0.14",
          "14 0.48",
          "15 0.57",
          "16 0.57",
          "17 -0.14",
          "18 -0.15",
          "19 -0.04",
          "2 -0.57",
          "20 0.3",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 0.14",
          "26 -0.15",
          "28 0.14",
          "29 -0.15",
          "3 -0.28",
          "30 -0.01",
          "38 0.37",
          "4 -0.57",
          "41 0.15",
          "42 0.37",
          "45 0.15",
          "46 0.15",
          "5 -0.66",
          "52 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.73",
          "7 -0.73",
          "8 0.36"
        }
      },
      {
        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 { 118, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 donor",
          "5 3 19 26 29 30 rings",
          "5 6 8 9 12 15 rings",
          "6 13 17 18 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}