PC-Compounds ::= {
  {
    id {
      id cid 6892904
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        33,
        35,
        35,
        36,
        36,
        37
      },
      aid2 {
        3,
        4,
        7,
        12,
        16,
        28,
        24,
        53,
        32,
        34,
        47,
        9,
        32,
        52,
        33,
        34,
        35,
        34,
        36,
        17,
        18,
        16,
        19,
        20,
        15,
        22,
        25,
        23,
        26,
        27,
        19,
        38,
        20,
        39,
        40,
        41,
        22,
        24,
        32,
        42,
        24,
        43,
        30,
        44,
        31,
        45,
        29,
        46,
        29,
        33,
        48,
        31,
        49,
        50,
        51,
        37,
        54,
        37,
        55,
        56
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop -1,
        lbottom 8,
        right 33,
        rtop 51,
        rbottom 28,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -74066, 10, -4 },
              { -9714, 10, -4 },
              { -8282, 10, -3 },
              { -72473, 10, -4 },
              { 71902, 10, -4 },
              { 50447, 10, -4 },
              { -79206, 10, -4 },
              { 36036, 10, -4 },
              { 2518, 10, -3 },
              { -68283, 10, -4 },
              { -6512, 10, -3 },
              { -58311, 10, -4 },
              { -33072, 10, -4 },
              { 69962, 10, -4 },
              { 81378, 10, -4 },
              { -20115, 10, -4 },
              { -46959, 10, -4 },
              { -57072, 10, -4 },
              { -34369, 10, -4 },
              { -44481, 10, -4 },
              { 5991, 10, -3 },
              { 59311, 10, -4 },
              { 8181, 10, -3 },
              { 71138, 10, -4 },
              { 69531, 10, -4 },
              { 92032, 10, -4 },
              { -15627, 10, -4 },
              { 1275, 10, -4 },
              { -1565, 10, -4 },
              { 80205, 10, -4 },
              { 91433, 10, -4 },
              { 48669, 10, -4 },
              { 13989, 10, -4 },
              { -70341, 10, -4 },
              { -59915, 10, -4 },
              { -56849, 10, -4 },
              { -53851, 10, -4 },
              { -47683, 10, -4 },
              { -65779, 10, -4 },
              { -25771, 10, -4 },
              { -43853, 10, -4 },
              { 5075, 10, -3 },
              { 90561, 10, -4 },
              { 60857, 10, -4 },
              { 100909, 10, -4 },
              { -21597, 10, -4 },
              { -8372, 10, -3 },
              { 5389, 10, -4 },
              { 79745, 10, -4 },
              { 99739, 10, -4 },
              { 13545, 10, -4 },
              { 34414, 10, -4 },
              { 80411, 10, -4 },
              { -58154, 10, -4 },
              { -52548, 10, -4 },
              { -47174, 10, -4 }
            },
            y {
              { 1828, 10, -4 },
              { -12401, 10, -4 },
              { -9178, 10, -4 },
              { 13067, 10, -4 },
              { -17792, 10, -4 },
              { -27213, 10, -4 },
              { 7611, 10, -4 },
              { -10375, 10, -4 },
              { -18408, 10, -4 },
              { 28426, 10, -4 },
              { 11265, 10, -4 },
              { -4859, 10, -4 },
              { -15564, 10, -4 },
              { 1316, 10, -3 },
              { 11677, 10, -4 },
              { -21059, 10, -4 },
              { 319, 10, -3 },
              { -18248, 10, -4 },
              { -215, 10, -3 },
              { -23588, 10, -4 },
              { -6264, 10, -4 },
              { 4104, 10, -4 },
              { 1181, 10, -4 },
              { -7723, 10, -4 },
              { 23656, 10, -4 },
              { 20731, 10, -4 },
              { -33495, 10, -4 },
              { -19531, 10, -4 },
              { -32407, 10, -4 },
              { 32563, 10, -4 },
              { 31103, 10, -4 },
              { -15462, 10, -4 },
              { -12512, 10, -4 },
              { 16289, 10, -4 },
              { 36299, 10, -4 },
              { 19664, 10, -4 },
              { 32416, 10, -4 },
              { 13643, 10, -4 },
              { -24681, 10, -4 },
              { 4448, 10, -4 },
              { -34051, 10, -4 },
              { 522, 10, -3 },
              { -24, 10, -4 },
              { 24995, 10, -4 },
              { 19783, 10, -4 },
              { -42335, 10, -4 },
              { 577, 10, -4 },
              { -40189, 10, -4 },
              { 4064, 10, -3 },
              { 38038, 10, -4 },
              { -185, 10, -3 },
              { -67, 10, -3 },
              { -1721, 10, -3 },
              { 46144, 10, -4 },
              { 15725, 10, -4 },
              { 38939, 10, -4 }
            },
            z {
              { -13556, 10, -4 },
              { -301, 10, -3 },
              { -1741, 10, -3 },
              { -22704, 10, -4 },
              { 20414, 10, -4 },
              { 7908, 10, -4 },
              { 1838, 10, -4 },
              { 122, 10, -3 },
              { 2233, 10, -4 },
              { 3785, 10, -4 },
              { 20404, 10, -4 },
              { -10117, 10, -4 },
              { -4606, 10, -4 },
              { -7488, 10, -4 },
              { 743, 10, -4 },
              { -1777, 10, -4 },
              { -11079, 10, -4 },
              { -6405, 10, -4 },
              { -833, 10, -3 },
              { -3656, 10, -4 },
              { 3165, 10, -4 },
              { -6152, 10, -4 },
              { 10063, 10, -4 },
              { 11258, 10, -4 },
              { -16809, 10, -4 },
              { -595, 10, -4 },
              { 2018, 10, -4 },
              { 42, 10, -4 },
              { 3191, 10, -4 },
              { -17998, 10, -4 },
              { -9908, 10, -4 },
              { 4257, 10, -4 },
              { -513, 10, -4 },
              { 9114, 10, -4 },
              { 10859, 10, -4 },
              { 26968, 10, -4 },
              { 22631, 10, -4 },
              { -13944, 10, -4 },
              { -5518, 10, -4 },
              { -9186, 10, -4 },
              { -772, 10, -4 },
              { -12774, 10, -4 },
              { 16428, 10, -4 },
              { -2324, 10, -3 },
              { 5624, 10, -4 },
              { 376, 10, -3 },
              { 7829, 10, -4 },
              { 5996, 10, -4 },
              { -25245, 10, -4 },
              { -1084, 10, -3 },
              { -3418, 10, -4 },
              { -1268, 10, -4 },
              { 25089, 10, -4 },
              { 6659, 10, -4 },
              { 36115, 10, -4 },
              { 28097, 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 "00692D6800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 881604, 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 { 71102, 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 {
                  "11181472 205 18411422787729826834",
                  "11386260 185 15482385461199977474",
                  "11578821 258 18261103063453555701",
                  "12125137 17 18410863156762934144",
                  "12539765 74 18343868792823969774",
                  "13294257 49 17748828531514961324",
                  "13627175 4 8646776595205391688",
                  "13782708 43 12107800621989139983",
                  "14040221 8 18341346505424274918",
                  "14664723 55 18410293601661416854",
                  "14849402 71 18408323315162676061",
                  "15064981 194 18268994365479358230",
                  "15198563 99 16200164183441086048",
                  "15400415 2 18261384599098059666",
                  "15554971 5 18340758291386943438",
                  "15781502 685 17918274221168539426",
                  "15840311 113 17967527970391190462",
                  "16728433 281 17489039145234191425",
                  "16989713 51 17700685435672375295",
                  "2026 5 10591777480147773628",
                  "20766409 102 18341900727502944641",
                  "20982279 24 13110410168147510055",
                  "24771293 8 18410857663494078956",
                  "25025965 108 11891626766798833593",
                  "25242607 90 8790892861355020606",
                  "2747138 104 15140960634759841342",
                  "3418910 222 18273217508870379289",
                  "3711267 37 18335706044210550468",
                  "397638 26 15357701889664346560",
                  "397830 11 14201696280716919447",
                  "4073 2 17458904976887977698",
                  "4169191 19 18409445882295846039",
                  "4173938 188 17748834034306538283",
                  "44555599 121 18410575076321181272",
                  "44802255 64 16702295746900468159",
                  "5937810 71 18272658960377617824",
                  "6057620 51 18342448228670622519",
                  "6289498 60 18040989644714085092",
                  "6673363 416 18131068290550224447",
                  "9962374 69 10519987055061936134",
                  "9980921 221 17203336576442493041"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71104, 10, -2 },
                  { 3625, 10, -2 },
                  { 44, 10, -1 },
                  { 186, 10, -2 },
                  { 3637, 10, -2 },
                  { 148, 10, -2 },
                  { 45, 10, -2 },
                  { 2989, 10, -2 },
                  { -377, 10, -2 },
                  { -84, 10, -2 },
                  { 95, 10, -2 },
                  { -218, 10, -2 },
                  { 146, 10, -2 },
                  { -775, 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 { 1567902, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 382, 10, 0 }
              }
            }
          }
        },
        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,
              37,
              182,
              152,
              39,
              176,
              9,
              51,
              185,
              85,
              130,
              23,
              63,
              183,
              57,
              73,
              157,
              116,
              13,
              129,
              136,
              20,
              186,
              88,
              4,
              170,
              173,
              83,
              75,
              43,
              107,
              48,
              96,
              47,
              24,
              8,
              74,
              97,
              119,
              36,
              171,
              38,
              72,
              154,
              120,
              28,
              29,
              159,
              114,
              140,
              50,
              189,
              12,
              56,
              161,
              132,
              138,
              40,
              14,
              3,
              123,
              160,
              33,
              94,
              105,
              79,
              26,
              155,
              109,
              104,
              44,
              124,
              55,
              18,
              113,
              71,
              15,
              142,
              122,
              108,
              143,
              144,
              21,
              6,
              2,
              164,
              16,
              118,
              64,
              110,
              137,
              52,
              93,
              65,
              156,
              125,
              163,
              61,
              92,
              115,
              102,
              35,
              22,
              41,
              45,
              112,
              32,
              147,
              59,
              103,
              180,
              169,
              141,
              60,
              188,
              131,
              7,
              76,
              179,
              84,
              139,
              100,
              98,
              89,
              106,
              91,
              135,
              5,
              178,
              80,
              30,
              77,
              167,
              67,
              10,
              58,
              95,
              11,
              17,
              166,
              62,
              46,
              31,
              70,
              111,
              99,
              78,
              153,
              121,
              134,
              27,
              49,
              187,
              174,
              82,
              175,
              81,
              53,
              133,
              68,
              172,
              101,
              86,
              117,
              42,
              34,
              66,
              90,
              184,
              54,
              146,
              168,
              25,
              87,
              19,
              165,
              181,
              149,
              145,
              69,
              148,
              151,
              127,
              177,
              162,
              128,
              126,
              158,
              150
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 1.45",
          "10 -0.62",
          "11 -0.62",
          "12 -0.01",
          "13 0.05",
          "16 0.09",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.28",
          "20 -0.15",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.05",
          "29 -0.15",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "32 0.54",
          "33 0.47",
          "34 0.82",
          "35 0.16",
          "36 0.16",
          "37 -0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.42",
          "48 0.15",
          "49 0.15",
          "5 -0.53",
          "50 0.15",
          "51 0.06",
          "52 0.37",
          "53 0.45",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.57",
          "7 -0.76",
          "8 -0.37",
          "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 { 8, 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 {
          "14",
          "1 11 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "1 9 acceptor",
          "5 2 16 27 28 29 rings",
          "6 10 11 34 35 36 37 rings",
          "6 12 13 17 18 19 20 rings",
          "6 14 15 21 22 23 24 rings",
          "6 14 15 25 26 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 14
    }
  }
}