PC-Compounds ::= {
  {
    id {
      id cid 69494768
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23
      },
      aid2 {
        21,
        13,
        7,
        13,
        15,
        10,
        11,
        16,
        12,
        17,
        36,
        14,
        18,
        44,
        8,
        9,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        13,
        14,
        33,
        34,
        35,
        19,
        20,
        37,
        38,
        39,
        18,
        40,
        41,
        42,
        43,
        21,
        45,
        22,
        46,
        23,
        23,
        47,
        48
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 5,
        top 13,
        bottom 14,
        below 33,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -34087, 10, -4 },
              { 4974, 10, -4 },
              { 4588, 10, -4 },
              { 46407, 10, -4 },
              { -22875, 10, -4 },
              { -27954, 10, -4 },
              { 187, 10, -2 },
              { 24965, 10, -4 },
              { 25894, 10, -4 },
              { 40111, 10, -4 },
              { 41011, 10, -4 },
              { -14368, 10, -4 },
              { -591, 10, -4 },
              { -14359, 10, -4 },
              { -4605, 10, -4 },
              { 60929, 10, -4 },
              { -36481, 10, -4 },
              { -36561, 10, -4 },
              { -1387, 10, -3 },
              { -4119, 10, -4 },
              { -22647, 10, -4 },
              { -12899, 10, -4 },
              { -22162, 10, -4 },
              { 20197, 10, -4 },
              { 20512, 10, -4 },
              { 22926, 10, -4 },
              { 24066, 10, -4 },
              { 22094, 10, -4 },
              { 42307, 10, -4 },
              { 44132, 10, -4 },
              { 45695, 10, -4 },
              { 43258, 10, -4 },
              { -18397, 10, -4 },
              { -8303, 10, -4 },
              { -9745, 10, -4 },
              { -23211, 10, -4 },
              { 6568, 10, -3 },
              { 63883, 10, -4 },
              { 65029, 10, -4 },
              { -41121, 10, -4 },
              { -42506, 10, -4 },
              { -33343, 10, -4 },
              { -46797, 10, -4 },
              { -27722, 10, -4 },
              { -1403, 10, -3 },
              { 2963, 10, -4 },
              { -12537, 10, -4 },
              { -28944, 10, -4 }
            },
            y {
              { 32554, 10, -4 },
              { -19707, 10, -4 },
              { 173, 10, -3 },
              { -4899, 10, -4 },
              { -15603, 10, -4 },
              { -30187, 10, -4 },
              { 4318, 10, -4 },
              { -4893, 10, -4 },
              { 2739, 10, -4 },
              { -2904, 10, -4 },
              { 4465, 10, -4 },
              { -13987, 10, -4 },
              { -11086, 10, -4 },
              { -26575, 10, -4 },
              { 12648, 10, -4 },
              { -3469, 10, -4 },
              { -19202, 10, -4 },
              { -31741, 10, -4 },
              { 16892, 10, -4 },
              { 18831, 10, -4 },
              { 27318, 10, -4 },
              { 29256, 10, -4 },
              { 33502, 10, -4 },
              { 14702, 10, -4 },
              { -2995, 10, -4 },
              { -15427, 10, -4 },
              { -7085, 10, -4 },
              { 10126, 10, -4 },
              { 7118, 10, -4 },
              { -1015, 10, -3 },
              { 2629, 10, -4 },
              { 14848, 10, -4 },
              { -5981, 10, -4 },
              { -24825, 10, -4 },
              { -35055, 10, -4 },
              { -6986, 10, -4 },
              { -5444, 10, -4 },
              { 6552, 10, -4 },
              { -10783, 10, -4 },
              { -10803, 10, -4 },
              { -21033, 10, -4 },
              { -40458, 10, -4 },
              { -3373, 10, -3 },
              { -3893, 10, -3 },
              { 12334, 10, -4 },
              { 15594, 10, -4 },
              { 34053, 10, -4 },
              { 41633, 10, -4 }
            },
            z {
              { 16271, 10, -4 },
              { 11273, 10, -4 },
              { 1067, 10, -4 },
              { 1514, 10, -4 },
              { 112, 10, -2 },
              { -13442, 10, -4 },
              { -347, 10, -4 },
              { -10821, 10, -4 },
              { 13047, 10, -4 },
              { -11612, 10, -4 },
              { 1147, 10, -3 },
              { -621, 10, -4 },
              { 4425, 10, -4 },
              { -9316, 10, -4 },
              { -2032, 10, -4 },
              { 492, 10, -4 },
              { 7084, 10, -4 },
              { -1678, 10, -4 },
              { 7494, 10, -4 },
              { -14527, 10, -4 },
              { 4526, 10, -4 },
              { -17495, 10, -4 },
              { -7969, 10, -4 },
              { -3604, 10, -4 },
              { -20662, 10, -4 },
              { -8511, 10, -4 },
              { 17524, 10, -4 },
              { 20214, 10, -4 },
              { -15525, 10, -4 },
              { -18798, 10, -4 },
              { 21218, 10, -4 },
              { 8694, 10, -4 },
              { -6869, 10, -4 },
              { -18289, 10, -4 },
              { -4083, 10, -4 },
              { 16601, 10, -4 },
              { 10165, 10, -4 },
              { -2823, 10, -4 },
              { -6561, 10, -4 },
              { 1758, 10, -4 },
              { 16047, 10, -4 },
              { 4159, 10, -4 },
              { -5033, 10, -4 },
              { -18679, 10, -4 },
              { 1736, 10, -3 },
              { -22105, 10, -4 },
              { -27233, 10, -4 },
              { -10425, 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 "042467F000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 67593, 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 { 45675, 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 {
                  "10165383 225 18123484786417166104",
                  "104564 63 18408601465876553091",
                  "11101153 10 18117564140373199516",
                  "11265709 11 18264209290822074903",
                  "12160290 23 18267559378435110217",
                  "12422481 6 17977985373652580377",
                  "12553582 1 18192159406372171878",
                  "12643181 29 18053385393457628710",
                  "12788726 201 18265067983907792908",
                  "13004483 165 18267862963682005559",
                  "13009979 54 18054244381914310675",
                  "13134695 92 17838328945661193039",
                  "13140716 1 18265338476895909393",
                  "13583140 156 15626230125785478530",
                  "13681431 1 17759520362691648461",
                  "14508225 48 18264198274183579228",
                  "16752209 62 18115012091631542218",
                  "17357779 13 18269820073099730983",
                  "17492 54 18043787850641220693",
                  "17539 30 18409719682018195405",
                  "1813 80 18265621076605626622",
                  "20600515 1 17756123928313135592",
                  "21041028 32 18192162696770346547",
                  "21202864 24 18338243660970289545",
                  "21339142 126 18412262869419400462",
                  "21524375 3 18046628906165032441",
                  "22079108 93 18129382592532123185",
                  "22112679 90 18115043985768571036",
                  "22620623 9 18269574800555404206",
                  "229495 10 16843870091694143496",
                  "23175994 123 17897159337328683715",
                  "23402539 116 18336262448470418638",
                  "23419403 2 17701800288621644705",
                  "23557571 272 18340200886167443814",
                  "23558518 356 18336833090683899896",
                  "238 59 17107892142728187693",
                  "25147074 1 18115042895406151284",
                  "2748010 2 17393898253885432925",
                  "283562 15 18335129934282149098",
                  "3729539 64 17331983624665259574",
                  "376196 1 16161279722396711580",
                  "4340502 62 18055085259275672857",
                  "458136 41 17764881190842377705",
                  "469060 322 17749396957535223457",
                  "550186 7 15409244778565826394",
                  "59755656 520 18126567821194850900",
                  "6438718 38 18337403659671433771",
                  "6442390 28 18053956060627977889",
                  "6992083 37 17985562275657331483",
                  "7164475 11 18334575772089946926",
                  "7399639 24 17914317229623583200",
                  "81228 2 18334857255113331497",
                  "9862522 239 18190747440120710129",
                  "9925002 15 18188789330229287389",
                  "9981440 41 16337168898376716840"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44941, 10, -2 },
                  { 841, 10, -2 },
                  { 441, 10, -2 },
                  { 151, 10, -2 },
                  { 1325, 10, -2 },
                  { 11, 10, -2 },
                  { -14, 10, -2 },
                  { -139, 10, -2 },
                  { 14, 10, -1 },
                  { -83, 10, -1 },
                  { -72, 10, -2 },
                  { -34, 10, -2 },
                  { 63, 10, -2 },
                  { -43, 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 { 927251, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2575, 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 {
              1,
              114,
              127,
              86,
              90,
              11,
              77,
              81,
              123,
              97,
              95,
              124,
              38,
              126,
              115,
              55,
              53,
              111,
              35,
              120,
              83,
              119,
              109,
              96,
              103,
              13,
              9,
              66,
              26,
              75,
              41,
              28,
              67,
              87,
              27,
              24,
              93,
              69,
              12,
              108,
              25,
              43,
              117,
              60,
              89,
              92,
              29,
              121,
              105,
              22,
              102,
              37,
              91,
              118,
              128,
              125,
              49,
              94,
              79,
              63,
              10,
              122,
              82,
              23,
              18,
              48,
              36,
              64,
              16,
              110,
              107,
              39,
              50,
              106,
              129,
              72,
              99,
              46,
              112,
              101,
              70,
              61,
              19,
              84,
              65,
              73,
              44,
              98,
              57,
              30,
              6,
              15,
              113,
              85,
              32,
              56,
              3,
              76,
              51,
              21,
              34,
              80,
              78,
              20,
              62,
              54,
              17,
              71,
              4,
              5,
              52,
              59,
              68,
              31,
              47,
              40,
              14,
              33,
              100,
              58,
              45,
              2,
              74,
              88,
              42,
              7,
              104,
              116,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "12 0.33",
          "13 0.57",
          "14 0.27",
          "15 0.12",
          "16 0.27",
          "17 0.27",
          "18 0.27",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.18",
          "22 -0.15",
          "23 -0.15",
          "3 -0.48",
          "36 0.36",
          "4 -0.81",
          "44 0.36",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.9",
          "6 -0.9",
          "7 0.3"
        }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 15 19 20 21 22 23 rings",
          "6 4 7 8 9 10 11 rings",
          "6 5 6 12 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}