PC-Compounds ::= {
  {
    id {
      id cid 67247022
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        18,
        20,
        10,
        14,
        7,
        10,
        11,
        14,
        15,
        35,
        8,
        12,
        9,
        13,
        10,
        25,
        26,
        14,
        27,
        28,
        17,
        29,
        18,
        30,
        16,
        31,
        32,
        19,
        33,
        34,
        18,
        36,
        20,
        21,
        22,
        23,
        37,
        24,
        38,
        24,
        39,
        40
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { -43318, 10, -4 },
              { 25285, 10, -4 },
              { -19809, 10, -4 },
              { 8891, 10, -4 },
              { -13807, 10, -4 },
              { 22208, 10, -4 },
              { -19394, 10, -4 },
              { -31241, 10, -4 },
              { -3375, 10, -3 },
              { -21735, 10, -4 },
              { -1492, 10, -4 },
              { -14703, 10, -4 },
              { -38802, 10, -4 },
              { 10155, 10, -4 },
              { 34999, 10, -4 },
              { 41338, 10, -4 },
              { -22277, 10, -4 },
              { -34227, 10, -4 },
              { 3293, 10, -3 },
              { 25395, 10, -4 },
              { 32815, 10, -4 },
              { 17744, 10, -4 },
              { 25165, 10, -4 },
              { 17629, 10, -4 },
              { -33703, 10, -4 },
              { -4297, 10, -3 },
              { -1842, 10, -4 },
              { -19, 10, -3 },
              { -5561, 10, -4 },
              { -48008, 10, -4 },
              { 41538, 10, -4 },
              { 33666, 10, -4 },
              { 43763, 10, -4 },
              { 51075, 10, -4 },
              { 22186, 10, -4 },
              { -1878, 10, -3 },
              { 38636, 10, -4 },
              { 11824, 10, -4 },
              { 2507, 10, -3 },
              { 11665, 10, -4 }
            },
            y {
              { -34348, 10, -4 },
              { -10101, 10, -4 },
              { 36819, 10, -4 },
              { 12561, 10, -4 },
              { 16208, 10, -4 },
              { 21139, 10, -4 },
              { 3364, 10, -4 },
              { 3334, 10, -4 },
              { 1696, 10, -3 },
              { 24977, 10, -4 },
              { 19927, 10, -4 },
              { -8026, 10, -4 },
              { -817, 10, -3 },
              { 17523, 10, -4 },
              { 19453, 10, -4 },
              { 5882, 10, -4 },
              { -19699, 10, -4 },
              { -19773, 10, -4 },
              { -5704, 10, -4 },
              { -13415, 10, -4 },
              { -8627, 10, -4 },
              { -24049, 10, -4 },
              { -19262, 10, -4 },
              { -26973, 10, -4 },
              { 16849, 10, -4 },
              { 21285, 10, -4 },
              { 30629, 10, -4 },
              { 14354, 10, -4 },
              { -8073, 10, -4 },
              { -8099, 10, -4 },
              { 27454, 10, -4 },
              { 20871, 10, -4 },
              { 5153, 10, -4 },
              { 5377, 10, -4 },
              { 25003, 10, -4 },
              { -28768, 10, -4 },
              { -2706, 10, -4 },
              { -30162, 10, -4 },
              { -21535, 10, -4 },
              { -35249, 10, -4 }
            },
            z {
              { 418, 10, -4 },
              { 24208, 10, -4 },
              { -613, 10, -3 },
              { -10252, 10, -4 },
              { 3734, 10, -4 },
              { 6755, 10, -4 },
              { 4083, 10, -4 },
              { -3271, 10, -4 },
              { -8886, 10, -4 },
              { -3803, 10, -4 },
              { 10281, 10, -4 },
              { 10384, 10, -4 },
              { -4552, 10, -4 },
              { 915, 10, -4 },
              { 238, 10, -4 },
              { 3193, 10, -4 },
              { 9151, 10, -4 },
              { 1745, 10, -4 },
              { -158, 10, -3 },
              { 7269, 10, -4 },
              { -15217, 10, -4 },
              { 248, 10, -3 },
              { -20007, 10, -4 },
              { -11159, 10, -4 },
              { -19816, 10, -4 },
              { -4916, 10, -4 },
              { 12617, 10, -4 },
              { 19604, 10, -4 },
              { 16179, 10, -4 },
              { -10299, 10, -4 },
              { 3867, 10, -4 },
              { -10548, 10, -4 },
              { 1384, 10, -3 },
              { -1867, 10, -4 },
              { 16151, 10, -4 },
              { 14033, 10, -4 },
              { -2223, 10, -3 },
              { 9244, 10, -4 },
              { -30626, 10, -4 },
              { -14888, 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 "04021BAE00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 558691, 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 { 30535, 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 18410296904021808071",
                  "10616163 171 18410008861986990456",
                  "12553582 1 18338524044861458353",
                  "12596599 1 18129396929037511378",
                  "12633257 1 18265328404854617968",
                  "12788726 201 18334295332147743537",
                  "13122387 1 18266742385345423495",
                  "13224815 77 18411702067007350602",
                  "13402501 40 18267586999101064290",
                  "13583140 156 16056604257237825483",
                  "14223421 5 18412829087942797188",
                  "14659021 117 16830665644514303534",
                  "15635459 17 18413395336436499862",
                  "15664445 248 18046352104640715205",
                  "17492 54 17903933492954692076",
                  "20600515 1 17833807410298036496",
                  "20691752 17 17312819398542250163",
                  "20775438 99 18054477276621483727",
                  "20905425 154 18336539516504280506",
                  "21197605 99 17188416504106993611",
                  "21315764 371 16127795521886122895",
                  "22393880 68 18408326558199990548",
                  "23557571 272 18199737051505752682",
                  "23559900 14 18269549455995594488",
                  "238 59 18127104546014373876",
                  "25222932 49 17682392903422480915",
                  "4280585 95 17979360751331114358",
                  "463206 1 17908704278287690127",
                  "5262128 65 18057896731734130206",
                  "5309563 4 18122625226322625383",
                  "6823239 73 18271531896988247134",
                  "9709674 26 18340768152283188956"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47595, 10, -2 },
                  { 798, 10, -2 },
                  { 402, 10, -2 },
                  { 149, 10, -2 },
                  { 19, 10, -1 },
                  { 53, 10, -2 },
                  { -17, 10, -2 },
                  { -288, 10, -2 },
                  { 74, 10, -2 },
                  { 231, 10, -2 },
                  { 58, 10, -2 },
                  { -13, 10, -1 },
                  { -67, 10, -2 },
                  { 12, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1008519, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2686, 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 {
              2,
              153,
              118,
              157,
              228,
              108,
              197,
              317,
              267,
              1,
              326,
              225,
              71,
              212,
              275,
              136,
              282,
              173,
              240,
              48,
              292,
              253,
              217,
              258,
              176,
              230,
              198,
              20,
              50,
              223,
              236,
              156,
              310,
              183,
              242,
              98,
              271,
              132,
              159,
              68,
              320,
              109,
              308,
              203,
              286,
              191,
              256,
              304,
              162,
              329,
              160,
              34,
              14,
              139,
              208,
              299,
              66,
              193,
              257,
              64,
              204,
              168,
              202,
              216,
              94,
              243,
              181,
              220,
              180,
              227,
              140,
              42,
              322,
              213,
              7,
              37,
              91,
              196,
              201,
              211,
              264,
              85,
              314,
              35,
              44,
              138,
              245,
              170,
              145,
              335,
              311,
              177,
              266,
              280,
              15,
              289,
              333,
              135,
              293,
              251,
              210,
              22,
              150,
              221,
              226,
              231,
              23,
              255,
              273,
              113,
              298,
              205,
              187,
              63,
              339,
              279,
              27,
              301,
              40,
              244,
              265,
              232,
              332,
              59,
              151,
              324,
              234,
              137,
              18,
              131,
              49,
              115,
              32,
              252,
              272,
              250,
              284,
              224,
              262,
              281,
              38,
              237,
              148,
              33,
              86,
              259,
              315,
              302,
              192,
              219,
              43,
              235,
              116,
              163,
              166,
              296,
              268,
              16,
              241,
              307,
              21,
              77,
              149,
              128,
              146,
              209,
              125,
              246,
              152,
              107,
              10,
              126,
              127,
              313,
              134,
              24,
              278,
              83,
              96,
              189,
              194,
              161,
              5,
              254,
              186,
              54,
              323,
              325,
              291,
              261,
              121,
              174,
              155,
              185,
              12,
              319,
              36,
              249,
              105,
              76,
              277,
              142,
              309,
              300,
              25,
              288,
              199,
              305,
              276,
              60,
              4,
              190,
              144,
              104,
              178,
              45,
              270,
              111,
              328,
              46,
              119,
              124,
              3,
              215,
              334,
              336,
              327,
              61,
              80,
              123,
              72,
              233,
              316,
              238,
              141,
              47,
              6,
              188,
              78,
              39,
              62,
              285,
              11,
              100,
              75,
              90,
              175,
              130,
              74,
              41,
              143,
              158,
              67,
              303,
              69,
              53,
              8,
              218,
              167,
              92,
              19,
              154,
              318,
              147,
              337,
              229,
              87,
              269,
              30,
              120,
              29,
              214,
              179,
              321,
              290,
              95,
              338,
              195,
              306,
              102,
              129,
              81,
              260,
              93,
              65,
              56,
              79,
              31,
              171,
              340,
              101,
              9,
              297,
              200,
              287,
              26,
              239,
              283,
              97,
              89,
              13,
              164,
              103,
              207,
              248,
              295,
              331,
              55,
              51,
              28,
              58,
              88,
              330,
              110,
              312,
              184,
              133,
              17,
              263,
              247,
              84,
              117,
              106,
              114,
              73,
              57,
              122,
              182,
              294,
              99,
              172,
              82,
              169,
              165,
              70,
              222,
              52,
              274,
              206,
              112
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.18",
          "10 0.57",
          "11 0.36",
          "12 -0.15",
          "13 -0.15",
          "14 0.57",
          "15 0.3",
          "16 0.14",
          "17 -0.15",
          "18 0.18",
          "19 -0.14",
          "2 -0.18",
          "20 0.18",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "5 -0.48",
          "6 -0.73",
          "7 0.12",
          "8 -0.14",
          "9 0.2"
        }
      },
      {
        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 { 64, 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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 5 7 8 9 10 rings",
          "6 19 20 21 22 23 24 rings",
          "6 7 8 12 13 17 18 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 4
    }
  }
}