PC-Compounds ::= {
  {
    id {
      id cid 46889696
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        cl,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        21,
        22,
        22,
        23,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        35,
        38,
        38,
        38,
        39,
        39,
        39,
        16,
        51,
        18,
        53,
        24,
        14,
        17,
        19,
        19,
        25,
        23,
        24,
        30,
        15,
        18,
        43,
        16,
        44,
        45,
        17,
        46,
        47,
        48,
        49,
        50,
        20,
        22,
        52,
        24,
        26,
        27,
        28,
        23,
        29,
        25,
        54,
        31,
        32,
        55,
        56,
        57,
        58,
        59,
        60,
        35,
        36,
        61,
        62,
        63,
        33,
        64,
        34,
        65,
        37,
        39,
        37,
        38,
        40,
        41,
        66,
        67,
        42,
        68,
        42,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 11,
        top 15,
        bottom 18,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 8,
        top 17,
        bottom 15,
        below 46,
        parity counterclockwise,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { 5812, 10, -4 },
              { -53636, 10, -4 },
              { -5447, 10, -3 },
              { -69047, 10, -4 },
              { -31164, 10, -4 },
              { -52368, 10, -4 },
              { -37791, 10, -4 },
              { 72071, 10, -4 },
              { 58943, 10, -4 },
              { 2806, 10, -4 },
              { 5427, 10, -3 },
              { 3836, 10, -3 },
              { 1259, 10, -4 },
              { 66066, 10, -4 },
              { 77929, 10, -4 },
              { 723, 10, -2 },
              { 57975, 10, -4 },
              { 66846, 10, -4 },
              { 41105, 10, -4 },
              { 3148, 10, -3 },
              { -1862, 10, -3 },
              { 18181, 10, -4 },
              { 14961, 10, -4 },
              { -3931, 10, -4 },
              { 25325, 10, -4 },
              { -28915, 10, -4 },
              { -19411, 10, -4 },
              { -2184, 10, -3 },
              { 7925, 10, -4 },
              { -644, 10, -3 },
              { -29811, 10, -4 },
              { -37379, 10, -4 },
              { -39169, 10, -4 },
              { -46735, 10, -4 },
              { 1722, 10, -4 },
              { 4301, 10, -4 },
              { -47631, 10, -4 },
              { -55788, 10, -4 },
              { -40122, 10, -4 },
              { -8107, 10, -4 },
              { -5528, 10, -4 },
              { -11732, 10, -4 },
              { 66082, 10, -4 },
              { 80991, 10, -4 },
              { 86516, 10, -4 },
              { 78055, 10, -4 },
              { 51447, 10, -4 },
              { 57666, 10, -4 },
              { 6324, 10, -3 },
              { 77123, 10, -4 },
              { 68057, 10, -4 },
              { 33998, 10, -4 },
              { 59626, 10, -4 },
              { 23508, 10, -4 },
              { -28539, 10, -4 },
              { -19555, 10, -4 },
              { -10952, 10, -4 },
              { -20058, 10, -4 },
              { -32296, 10, -4 },
              { -15562, 10, -4 },
              { -11492, 10, -4 },
              { 364, 10, -4 },
              { -13626, 10, -4 },
              { -23103, 10, -4 },
              { -36965, 10, -4 },
              { 9128, 10, -4 },
              { -54921, 10, -4 },
              { -13017, 10, -4 },
              { -8327, 10, -4 },
              { -19382, 10, -4 }
            },
            y {
              { 22993, 10, -4 },
              { -24146, 10, -4 },
              { -3625, 10, -4 },
              { -10658, 10, -4 },
              { 253, 10, -2 },
              { 26052, 10, -4 },
              { 33077, 10, -4 },
              { 15517, 10, -4 },
              { -27931, 10, -4 },
              { -15798, 10, -4 },
              { 2085, 10, -4 },
              { -14068, 10, -4 },
              { -14489, 10, -4 },
              { -665, 10, -3 },
              { 3168, 10, -4 },
              { 16076, 10, -4 },
              { 16265, 10, -4 },
              { -16605, 10, -4 },
              { -2024, 10, -4 },
              { 6588, 10, -4 },
              { -22366, 10, -4 },
              { 2582, 10, -4 },
              { -9739, 10, -4 },
              { -17278, 10, -4 },
              { -1762, 10, -3 },
              { -12435, 10, -4 },
              { -36765, 10, -4 },
              { -23638, 10, -4 },
              { 11425, 10, -4 },
              { -16128, 10, -4 },
              { 412, 10, -4 },
              { -16256, 10, -4 },
              { 9439, 10, -4 },
              { -7228, 10, -4 },
              { 20994, 10, -4 },
              { 10164, 10, -4 },
              { 5619, 10, -4 },
              { -11302, 10, -4 },
              { 23179, 10, -4 },
              { 29302, 10, -4 },
              { 18472, 10, -4 },
              { 28041, 10, -4 },
              { -11771, 10, -4 },
              { 4794, 10, -4 },
              { -618, 10, -4 },
              { 24875, 10, -4 },
              { 22023, 10, -4 },
              { 20477, 10, -4 },
              { -12294, 10, -4 },
              { -20114, 10, -4 },
              { 23782, 10, -4 },
              { 16134, 10, -4 },
              { -34112, 10, -4 },
              { -27391, 10, -4 },
              { -41731, 10, -4 },
              { -37974, 10, -4 },
              { -4273, 10, -3 },
              { -14379, 10, -4 },
              { -26527, 10, -4 },
              { -31314, 10, -4 },
              { -25644, 10, -4 },
              { -1615, 10, -3 },
              { -7988, 10, -4 },
              { 3513, 10, -4 },
              { -26197, 10, -4 },
              { 2897, 10, -4 },
              { 12659, 10, -4 },
              { 36829, 10, -4 },
              { 17514, 10, -4 },
              { 34513, 10, -4 }
            },
            z {
              { -13818, 10, -4 },
              { 21162, 10, -4 },
              { 28297, 10, -4 },
              { 1386, 10, -3 },
              { -25618, 10, -4 },
              { -20866, 10, -4 },
              { -6425, 10, -4 },
              { -17902, 10, -4 },
              { 9599, 10, -4 },
              { -23954, 10, -4 },
              { 2095, 10, -4 },
              { -4131, 10, -4 },
              { -854, 10, -4 },
              { 1271, 10, -4 },
              { 2016, 10, -4 },
              { -3683, 10, -4 },
              { 1588, 10, -4 },
              { 12803, 10, -4 },
              { 1365, 10, -4 },
              { 6381, 10, -4 },
              { -15068, 10, -4 },
              { 5713, 10, -4 },
              { 131, 10, -4 },
              { -1366, 10, -3 },
              { -4606, 10, -4 },
              { -9512, 10, -4 },
              { -945, 10, -3 },
              { -30235, 10, -4 },
              { 10898, 10, -4 },
              { 11549, 10, -4 },
              { -1487, 10, -3 },
              { 897, 10, -4 },
              { -9817, 10, -4 },
              { 5949, 10, -4 },
              { 2867, 10, -4 },
              { 24309, 10, -4 },
              { 592, 10, -4 },
              { 17078, 10, -4 },
              { -15543, 10, -4 },
              { 8246, 10, -4 },
              { 29688, 10, -4 },
              { 21657, 10, -4 },
              { -8435, 10, -4 },
              { 12425, 10, -4 },
              { -3618, 10, -4 },
              { -67, 10, -3 },
              { -5072, 10, -4 },
              { 117, 10, -2 },
              { 22203, 10, -4 },
              { 14208, 10, -4 },
              { -21084, 10, -4 },
              { 10906, 10, -4 },
              { 17073, 10, -4 },
              { -898, 10, -3 },
              { -13005, 10, -4 },
              { 1338, 10, -4 },
              { -13101, 10, -4 },
              { -3582, 10, -3 },
              { -31886, 10, -4 },
              { -34939, 10, -4 },
              { 12109, 10, -4 },
              { 20118, 10, -4 },
              { 12556, 10, -4 },
              { -22831, 10, -4 },
              { 519, 10, -3 },
              { 30802, 10, -4 },
              { 4534, 10, -4 },
              { 2134, 10, -4 },
              { 40138, 10, -4 },
              { 25846, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CB7AE000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 157347, 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 { 55821, 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 18273217504559594087",
                  "10290309 65 18342460296421091591",
                  "11135926 11 17775286045744124646",
                  "12107698 1 17749393710787873965",
                  "12156800 1 10897696357259807757",
                  "12788726 201 17489017155154187200",
                  "13726171 33 18262237707966689825",
                  "13782708 43 14996548566012745858",
                  "13911987 19 18059847330002514669",
                  "14294032 229 17845110514544212424",
                  "14840074 17 18060427923328393682",
                  "14856354 85 18041287685047340367",
                  "15064986 96 17773337784343871203",
                  "15183329 4 17846494851006554134",
                  "15274700 242 18129104428832396626",
                  "15276724 80 18343584070898903088",
                  "15328829 1 18337966674909591140",
                  "15781502 13 17534372160061207931",
                  "18603816 31 14620800375404180732",
                  "19958102 18 17988363659865385030",
                  "21814621 53 17822567210312027058",
                  "23559900 14 17916852643181572952",
                  "2818148 4 17976543042009241839",
                  "35225 105 17170360058700146151",
                  "4098825 35 18113336397271540546",
                  "469060 322 17895492344604208737",
                  "513532 50 9907495864682512801",
                  "57527306 92 16558760001394369203",
                  "6009941 240 17749946657282278679",
                  "70251023 43 17267477905582901599",
                  "7226269 152 18131345306828752570",
                  "77296 10 18041559118764468458",
                  "9896288 288 16772134448441842721"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79002, 10, -2 },
                  { 1687, 10, -2 },
                  { 375, 10, -2 },
                  { 252, 10, -2 },
                  { 2399, 10, -2 },
                  { 8, 10, -2 },
                  { 4, 10, -2 },
                  { -53, 10, -2 },
                  { 186, 10, -2 },
                  { -239, 10, -2 },
                  { -7, 10, -1 },
                  { -343, 10, -2 },
                  { 61, 10, -2 },
                  { 2, 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 { 1707302, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4386, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              31,
              12,
              44,
              57,
              7,
              51,
              38,
              64,
              14,
              53,
              68,
              37,
              66,
              69,
              25,
              34,
              33,
              39,
              40,
              22,
              54,
              17,
              21,
              15,
              45,
              27,
              60,
              28,
              46,
              52,
              29,
              42,
              55,
              50,
              18,
              36,
              61,
              62,
              48,
              41,
              70,
              23,
              59,
              32,
              58,
              13,
              47,
              9,
              43,
              30,
              24,
              67,
              56,
              49,
              26,
              6,
              11,
              20,
              16,
              35,
              19,
              10,
              2,
              8,
              5,
              65,
              63,
              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.18",
          "10 -0.57",
          "11 -0.84",
          "12 -0.62",
          "13 -0.48",
          "14 0.37",
          "16 0.28",
          "17 0.37",
          "18 0.28",
          "19 0.41",
          "2 -0.34",
          "20 -0.15",
          "21 0.2",
          "23 0.12",
          "24 0.57",
          "25 0.16",
          "26 -0.14",
          "3 -0.34",
          "30 0.3",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.14",
          "35 0.18",
          "36 -0.15",
          "37 -0.15",
          "38 1.16",
          "39 1.16",
          "4 -0.34",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.34",
          "51 0.4",
          "52 0.15",
          "53 0.4",
          "54 0.15",
          "6 -0.34",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.34",
          "70 0.15",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 1, 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 {
          "11",
          "1 10 acceptor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "3 11 12 19 cation",
          "3 21 27 28 hydrophobe",
          "5 11 14 15 16 17 rings",
          "6 12 19 20 22 23 25 rings",
          "6 26 31 32 33 34 37 rings",
          "6 29 35 36 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}