PC-Compounds ::= {
  {
    id {
      id cid 5307774
    },
    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
      },
      element {
        br,
        f,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        20,
        14,
        16,
        23,
        26,
        6,
        10,
        12,
        8,
        16,
        17,
        30,
        13,
        12,
        33,
        34,
        11,
        27,
        28,
        14,
        15,
        13,
        16,
        18,
        19,
        29,
        21,
        22,
        20,
        31,
        20,
        32,
        23,
        35,
        24,
        36,
        25,
        25,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 69947, 10, -4 },
              { 43999, 10, -4 },
              { -15445, 10, -4 },
              { -68067, 10, -4 },
              { 19209, 10, -4 },
              { 13745, 10, -4 },
              { -24095, 10, -4 },
              { 1048, 10, -4 },
              { 13978, 10, -4 },
              { 33366, 10, -4 },
              { 42235, 10, -4 },
              { 10578, 10, -4 },
              { -1054, 10, -4 },
              { 47159, 10, -4 },
              { 45574, 10, -4 },
              { -137, 10, -2 },
              { -37654, 10, -4 },
              { 55415, 10, -4 },
              { 53832, 10, -4 },
              { 5875, 10, -3 },
              { -4619, 10, -3 },
              { -42033, 10, -4 },
              { -59532, 10, -4 },
              { -55375, 10, -4 },
              { -64124, 10, -4 },
              { -81565, 10, -4 },
              { 35655, 10, -4 },
              { 34661, 10, -4 },
              { 41947, 10, -4 },
              { -21642, 10, -4 },
              { 59161, 10, -4 },
              { 5636, 10, -3 },
              { 23198, 10, -4 },
              { 7252, 10, -4 },
              { -42653, 10, -4 },
              { -35946, 10, -4 },
              { -58956, 10, -4 },
              { -74348, 10, -4 },
              { -82203, 10, -4 },
              { -86518, 10, -4 },
              { -86931, 10, -4 }
            },
            y {
              { -11533, 10, -4 },
              { -19664, 10, -4 },
              { 20549, 10, -4 },
              { -19184, 10, -4 },
              { 4096, 10, -4 },
              { -756, 10, -3 },
              { -265, 10, -4 },
              { -7006, 10, -4 },
              { 24797, 10, -4 },
              { 6459, 10, -4 },
              { 2094, 10, -4 },
              { 12478, 10, -4 },
              { 5201, 10, -4 },
              { -10954, 10, -4 },
              { 11082, 10, -4 },
              { 9215, 10, -4 },
              { 85, 10, -3 },
              { -15015, 10, -4 },
              { 7022, 10, -4 },
              { -6027, 10, -4 },
              { -9853, 10, -4 },
              { 12619, 10, -4 },
              { -8754, 10, -4 },
              { 13715, 10, -4 },
              { 3027, 10, -4 },
              { -17388, 10, -4 },
              { 1054, 10, -4 },
              { 17088, 10, -4 },
              { 21313, 10, -4 },
              { -9188, 10, -4 },
              { -25216, 10, -4 },
              { 14156, 10, -4 },
              { 28811, 10, -4 },
              { 3087, 10, -3 },
              { -19054, 10, -4 },
              { 21329, 10, -4 },
              { 22889, 10, -4 },
              { 4556, 10, -4 },
              { -15898, 10, -4 },
              { -9377, 10, -4 },
              { -26659, 10, -4 }
            },
            z {
              { -29734, 10, -4 },
              { 14761, 10, -4 },
              { -2992, 10, -4 },
              { -941, 10, -4 },
              { 13582, 10, -4 },
              { 16963, 10, -4 },
              { 3026, 10, -4 },
              { 13095, 10, -4 },
              { 3276, 10, -4 },
              { 16597, 10, -4 },
              { 543, 10, -3 },
              { 7546, 10, -4 },
              { 7309, 10, -4 },
              { 5075, 10, -4 },
              { -4703, 10, -4 },
              { 1969, 10, -4 },
              { -953, 10, -4 },
              { -5409, 10, -4 },
              { -15188, 10, -4 },
              { -15541, 10, -4 },
              { 1076, 10, -4 },
              { -6774, 10, -4 },
              { -2843, 10, -4 },
              { -10696, 10, -4 },
              { -8731, 10, -4 },
              { -5201, 10, -4 },
              { 25869, 10, -4 },
              { 18923, 10, -4 },
              { -4555, 10, -4 },
              { 7278, 10, -4 },
              { -5531, 10, -4 },
              { -2299, 10, -3 },
              { 4566, 10, -4 },
              { -1305, 10, -4 },
              { 5655, 10, -4 },
              { -8649, 10, -4 },
              { -15281, 10, -4 },
              { -12011, 10, -4 },
              { -16034, 10, -4 },
              { 392, 10, -4 },
              { -293, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0050FD7E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 691437, 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 { 45671, 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 {
                  "10533779 1 14563675365074529846",
                  "10638233 991 16515402971749704261",
                  "10693767 8 18189898605230570674",
                  "11408170 132 17749655321862685781",
                  "11524674 6 16988841722746834135",
                  "12166972 35 18059573633296538441",
                  "125118 31 7997698618572529655",
                  "13668630 136 18131918152059880494",
                  "13673619 4 17775567528688089096",
                  "13685833 64 17561365092854214139",
                  "13782708 43 17203602692689817061",
                  "14251764 18 12463561890185639208",
                  "14347424 109 12895348885490412346",
                  "14359421 15 18129395800063409510",
                  "14528608 73 17385722491289271536",
                  "14767858 380 17675926499265450373",
                  "14840074 17 16298106488520426071",
                  "15183329 4 18334860484965713221",
                  "15348495 7 12319443420470088559",
                  "15352257 5 17988924505011167767",
                  "15475509 35 15769497526646958638",
                  "15510800 12 17203343182387271246",
                  "15575132 122 16370999668666882447",
                  "17134984 74 18272094869002431686",
                  "18335252 114 15502376730081802238",
                  "1979834 28 10303819795675078504",
                  "20105231 36 18334584564284394379",
                  "2026 5 17775007842968413983",
                  "20511986 3 8790891757305955385",
                  "20554085 129 8214150625347834389",
                  "21150785 3 18114183059473575020",
                  "21344244 181 18131075952113465406",
                  "21365058 113 18273219711471956888",
                  "21781051 124 18273220810957055398",
                  "21859007 373 13829590687312394721",
                  "22061861 79 17988921167377985981",
                  "22864921 267 10735615552818189844",
                  "2297311 6 18411416216245137221",
                  "2303208 19 18130500907773874145",
                  "23081809 10 17240755156317272665",
                  "23522609 53 17677905521739085269",
                  "23559900 14 18263066851872355969",
                  "249057 25 16660914479432079704",
                  "270888 7 14418719012117055990",
                  "2838139 119 14707207725802915406",
                  "2916195 48 11530483328810824901",
                  "3004659 81 18113893819897678554",
                  "312425 54 13901899025023809063",
                  "33532 11 17131834291822240871",
                  "3472631 163 15357994386334240110",
                  "34797466 226 18341049721865627256",
                  "3663271 9 12751226030412383263",
                  "4072396 5 11167944671030119088",
                  "4340502 62 9007062370023463360",
                  "46194498 28 18272650147938533556",
                  "465052 167 17132119039643061108",
                  "5104073 3 13686301240695520522",
                  "513202 73 16128380328985895409",
                  "5283384 27 13623535683774285110",
                  "54039377 194 16199602282156107820",
                  "5718773 13 17344919521227238950",
                  "86090 222 16199887098068696918",
                  "960060 61 18260268530101370832"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49709, 10, -2 },
                  { 2198, 10, -2 },
                  { 199, 10, -2 },
                  { 178, 10, -2 },
                  { 1758, 10, -2 },
                  { 44, 10, -2 },
                  { 1, 10, -2 },
                  { 1694, 10, -2 },
                  { -599, 10, -2 },
                  { -138, 10, -2 },
                  { -49, 10, -2 },
                  { -205, 10, -2 },
                  { 26, 10, -2 },
                  { 264, 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 { 1064101, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2803, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              79,
              82,
              73,
              109,
              218,
              80,
              76,
              70,
              212,
              107,
              183,
              164,
              175,
              110,
              200,
              78,
              154,
              122,
              196,
              126,
              121,
              55,
              152,
              58,
              219,
              195,
              96,
              237,
              132,
              158,
              192,
              67,
              104,
              112,
              206,
              72,
              46,
              176,
              236,
              170,
              202,
              89,
              189,
              30,
              168,
              138,
              115,
              165,
              204,
              147,
              181,
              162,
              169,
              216,
              234,
              208,
              172,
              135,
              161,
              2,
              224,
              182,
              211,
              178,
              130,
              92,
              124,
              173,
              9,
              198,
              136,
              140,
              66,
              22,
              188,
              210,
              235,
              226,
              137,
              215,
              191,
              190,
              12,
              205,
              148,
              125,
              145,
              217,
              228,
              159,
              10,
              127,
              42,
              69,
              14,
              221,
              167,
              77,
              103,
              34,
              35,
              13,
              179,
              54,
              114,
              187,
              68,
              3,
              28,
              15,
              166,
              91,
              213,
              197,
              150,
              143,
              84,
              21,
              105,
              199,
              225,
              101,
              60,
              98,
              230,
              209,
              26,
              57,
              160,
              71,
              223,
              116,
              18,
              194,
              153,
              32,
              56,
              99,
              220,
              117,
              185,
              17,
              63,
              47,
              174,
              37,
              52,
              222,
              19,
              163,
              75,
              86,
              186,
              144,
              50,
              184,
              106,
              149,
              24,
              129,
              155,
              85,
              25,
              53,
              180,
              146,
              100,
              5,
              119,
              20,
              64,
              214,
              118,
              201,
              171,
              193,
              229,
              102,
              231,
              8,
              83,
              31,
              131,
              23,
              139,
              61,
              36,
              142,
              108,
              134,
              49,
              88,
              97,
              113,
              93,
              203,
              151,
              94,
              7,
              11,
              111,
              95,
              141,
              123,
              133,
              4,
              233,
              51,
              177,
              41,
              48,
              227,
              27,
              90,
              156,
              16,
              38,
              207,
              44,
              6,
              128,
              62,
              33,
              87,
              45,
              120,
              59,
              39,
              74,
              232,
              40,
              65,
              29,
              43,
              157,
              81
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.11",
          "10 0.4",
          "11 -0.14",
          "12 -0.07",
          "13 0.14",
          "14 0.19",
          "15 -0.15",
          "16 0.72",
          "17 0.12",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 0.11",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 0.28",
          "29 0.15",
          "3 -0.57",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.36",
          "5 0.31",
          "6 -0.42",
          "7 -0.55",
          "8 -0.23",
          "9 -0.88"
        }
      },
      {
        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 { 6, 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 {
          "9",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "1 9 cation",
          "1 9 donor",
          "5 5 6 8 12 13 rings",
          "6 11 14 15 18 19 20 rings",
          "6 17 21 22 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 7
    }
  }
}