PC-Compounds ::= {
  {
    id {
      id cid 5460995
    },
    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 {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        11,
        38,
        11,
        4,
        5,
        21,
        22,
        6,
        23,
        24,
        7,
        25,
        26,
        8,
        27,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        11,
        33,
        34,
        12,
        35,
        13,
        36,
        14,
        37,
        15,
        39,
        17,
        40,
        18,
        20,
        41,
        42,
        19,
        43,
        19,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 8,
        lbottom 35,
        right 12,
        rtop 13,
        rbottom 36,
        parity same,
        type planar
      },
      planar {
        left 13,
        ltop 12,
        lbottom 37,
        right 14,
        rtop 39,
        rbottom 15,
        parity opposite,
        type planar
      },
      planar {
        left 15,
        ltop 14,
        lbottom 40,
        right 17,
        rtop 43,
        rbottom 19,
        parity opposite,
        type planar
      },
      planar {
        left 18,
        ltop 16,
        lbottom 44,
        right 19,
        rtop 17,
        rbottom 45,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 93366, 10, -4 },
              { 84607, 10, -4 },
              { 38091, 10, -4 },
              { 25187, 10, -4 },
              { 48813, 10, -4 },
              { 14609, 10, -4 },
              { 61232, 10, -4 },
              { 2317, 10, -4 },
              { 7179, 10, -3 },
              { -8194, 10, -4 },
              { 83665, 10, -4 },
              { -2097, 10, -3 },
              { -27413, 10, -4 },
              { -40159, 10, -4 },
              { -46679, 10, -4 },
              { -88024, 10, -4 },
              { -5956, 10, -3 },
              { -79002, 10, -4 },
              { -66134, 10, -4 },
              { -87544, 10, -4 },
              { 42411, 10, -4 },
              { 35508, 10, -4 },
              { 27664, 10, -4 },
              { 21004, 10, -4 },
              { 44463, 10, -4 },
              { 51766, 10, -4 },
              { 18931, 10, -4 },
              { 1169, 10, -3 },
              { 65548, 10, -4 },
              { 58228, 10, -4 },
              { -1413, 10, -4 },
              { 5248, 10, -4 },
              { 67511, 10, -4 },
              { 75321, 10, -4 },
              { -5005, 10, -4 },
              { -27188, 10, -4 },
              { -21226, 10, -4 },
              { 101063, 10, -4 },
              { -46487, 10, -4 },
              { -40641, 10, -4 },
              { -9827, 10, -3 },
              { -86006, 10, -4 },
              { -65197, 10, -4 },
              { -83195, 10, -4 },
              { -60287, 10, -4 },
              { -9464, 10, -3 },
              { -77579, 10, -4 },
              { -90214, 10, -4 }
            },
            y {
              { 20703, 10, -4 },
              { 11813, 10, -4 },
              { -7864, 10, -4 },
              { -11061, 10, -4 },
              { -31, 10, -3 },
              { -1804, 10, -3 },
              { 3102, 10, -4 },
              { -2177, 10, -3 },
              { 1054, 10, -3 },
              { -28309, 10, -4 },
              { 14366, 10, -4 },
              { -24571, 10, -4 },
              { -1297, 10, -3 },
              { -9058, 10, -4 },
              { 2526, 10, -4 },
              { 11813, 10, -4 },
              { 5499, 10, -4 },
              { 20057, 10, -4 },
              { 17056, 10, -4 },
              { 16478, 10, -4 },
              { -17244, 10, -4 },
              { -1937, 10, -4 },
              { -17387, 10, -4 },
              { -1748, 10, -4 },
              { 8955, 10, -4 },
              { -6361, 10, -4 },
              { -27066, 10, -4 },
              { -11419, 10, -4 },
              { -6132, 10, -4 },
              { 9196, 10, -4 },
              { -12869, 10, -4 },
              { -28871, 10, -4 },
              { 19723, 10, -4 },
              { 4195, 10, -4 },
              { -37382, 10, -4 },
              { -30728, 10, -4 },
              { -6706, 10, -4 },
              { 23006, 10, -4 },
              { -15231, 10, -4 },
              { 8855, 10, -4 },
              { 13002, 10, -4 },
              { 108, 10, -3 },
              { -1038, 10, -4 },
              { 29013, 10, -4 },
              { 23607, 10, -4 },
              { 10731, 10, -4 },
              { 15119, 10, -4 },
              { 27067, 10, -4 }
            },
            z {
              { 4505, 10, -4 },
              { -14469, 10, -4 },
              { -1806, 10, -4 },
              { 5807, 10, -4 },
              { 6119, 10, -4 },
              { -2773, 10, -4 },
              { -2169, 10, -4 },
              { 5541, 10, -4 },
              { 5956, 10, -4 },
              { -2974, 10, -4 },
              { -253, 10, -3 },
              { -4743, 10, -4 },
              { 1034, 10, -4 },
              { -607, 10, -4 },
              { 5132, 10, -4 },
              { -2522, 10, -4 },
              { 2803, 10, -4 },
              { 6189, 10, -4 },
              { 8496, 10, -4 },
              { -1699, 10, -3 },
              { -5517, 10, -4 },
              { -10675, 10, -4 },
              { 1442, 10, -3 },
              { 9822, 10, -4 },
              { 10064, 10, -4 },
              { 14778, 10, -4 },
              { -7275, 10, -4 },
              { -11022, 10, -4 },
              { -6232, 10, -4 },
              { -10786, 10, -4 },
              { 10677, 10, -4 },
              { 13372, 10, -4 },
              { 10124, 10, -4 },
              { 14157, 10, -4 },
              { -8095, 10, -4 },
              { -11212, 10, -4 },
              { 7413, 10, -4 },
              { -1124, 10, -4 },
              { -6987, 10, -4 },
              { 11589, 10, -4 },
              { 1225, 10, -4 },
              { -184, 10, -3 },
              { -3772, 10, -4 },
              { 10697, 10, -4 },
              { 14898, 10, -4 },
              { -23031, 10, -4 },
              { -21319, 10, -4 },
              { -17839, 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 "0053540300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 140686, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20355, 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 {
                  "10429389 143 18040710317927631677",
                  "10669705 176 18201720643961188071",
                  "10753850 27 9871742486535879407",
                  "11273773 42 18201714047254632263",
                  "11973863 73 9943536228253717943",
                  "12838862 33 18338785767352458193",
                  "13530399 1 17969228996848138684",
                  "13668630 136 11167939143391352211",
                  "14026016 60 15338570328034409348",
                  "14428016 204 18259707787555398607",
                  "14428016 86 18342461413270297971",
                  "14931854 50 17346601841739791035",
                  "15350500 55 18114178602046673109",
                  "1577012 14 18411132541475330154",
                  "15778101 99 18411702123037649994",
                  "1768 4 18341905074141574625",
                  "1818759 1 10231754500317332877",
                  "18643901 69 11455892460409853915",
                  "2026 5 9871480807000379372",
                  "20526848 3 18410858754373638610",
                  "20609170 114 17676774292721743427",
                  "20621476 66 18408325510280990318",
                  "21095123 293 17894918442737702644",
                  "21130971 5 13254497822486126797",
                  "21130990 3 11311759710550796221",
                  "23524908 199 17846506886116938870",
                  "25242607 90 10665233678186444596",
                  "270888 7 18412545396921678539",
                  "2835820 33 18261680368163456987",
                  "306946 40 17168133509299959829",
                  "5283384 27 18260824857573781535",
                  "54039377 194 9439403540361830658",
                  "5470011 282 12679168440701006594",
                  "5719381 82 10087641498437872509",
                  "6327066 14 18342738520297138031",
                  "9953998 17 15791734122457183899",
                  "9980921 7 18260261963502440813"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39985, 10, -2 },
                  { 348, 10, -1 },
                  { 292, 10, -2 },
                  { 102, 10, -2 },
                  { 17, 10, 0 },
                  { 118, 10, -2 },
                  { 28, 10, -2 },
                  { -3963, 10, -2 },
                  { 497, 10, -2 },
                  { -58, 10, -2 },
                  { 15, 10, -2 },
                  { -75, 10, -2 },
                  { -38, 10, -2 },
                  { -22, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 753041, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2458, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              103,
              231,
              80,
              405,
              17,
              224,
              265,
              33,
              546,
              377,
              39,
              64,
              35,
              535,
              46,
              87,
              127,
              355,
              332,
              203,
              29,
              306,
              65,
              323,
              312,
              6,
              122,
              34,
              408,
              233,
              304,
              315,
              303,
              226,
              23,
              90,
              364,
              268,
              451,
              488,
              427,
              341,
              373,
              4,
              52,
              51,
              396,
              8,
              71,
              519,
              295,
              333,
              399,
              349,
              42,
              521,
              336,
              152,
              7,
              88,
              526,
              94,
              346,
              456,
              174,
              205,
              440,
              113,
              25,
              272,
              61,
              48,
              388,
              157,
              9,
              142,
              123,
              236,
              12,
              243,
              277,
              221,
              31,
              251,
              502,
              187,
              36,
              432,
              391,
              137,
              492,
              438,
              37,
              463,
              13,
              339,
              300,
              452,
              11,
              99,
              512,
              159,
              372,
              418,
              180,
              41,
              468,
              390,
              516,
              58,
              185,
              60,
              466,
              534,
              527,
              192,
              210,
              149,
              102,
              74,
              2,
              330,
              483,
              175,
              30,
              120,
              514,
              121,
              135,
              246
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.65",
          "10 -0.29",
          "11 0.66",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.14",
          "17 -0.15",
          "18 -0.29",
          "19 -0.15",
          "2 -0.57",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.5",
          "39 0.15",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "8 0.14",
          "9 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 12, 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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "3 1 2 11 anion"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}