PC-Compounds ::= {
  {
    id {
      id cid 70302775
    },
    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,
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        24,
        26,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        41
      },
      aid2 {
        33,
        39,
        15,
        17,
        27,
        32,
        35,
        12,
        14,
        50,
        25,
        28,
        58,
        23,
        29,
        25,
        29,
        27,
        62,
        63,
        12,
        13,
        42,
        43,
        44,
        45,
        16,
        46,
        47,
        15,
        48,
        49,
        20,
        27,
        51,
        52,
        18,
        22,
        21,
        24,
        21,
        23,
        25,
        22,
        53,
        54,
        55,
        26,
        26,
        56,
        57,
        30,
        31,
        59,
        33,
        60,
        34,
        61,
        33,
        34,
        64,
        36,
        65,
        66,
        37,
        38,
        39,
        67,
        40,
        68,
        41,
        41,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          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 {
              { -29864, 10, -4 },
              { -75041, 10, -4 },
              { 46569, 10, -4 },
              { -12279, 10, -4 },
              { -42797, 10, -4 },
              { 31692, 10, -4 },
              { 12713, 10, -4 },
              { 39444, 10, -4 },
              { 17834, 10, -4 },
              { -27693, 10, -4 },
              { 8973, 10, -4 },
              { 21725, 10, -4 },
              { 2905, 10, -4 },
              { 43987, 10, -4 },
              { 52401, 10, -4 },
              { -9701, 10, -4 },
              { 55781, 10, -4 },
              { 51524, 10, -4 },
              { 34629, 10, -4 },
              { 65235, 10, -4 },
              { 38736, 10, -4 },
              { 67431, 10, -4 },
              { 43268, 10, -4 },
              { 60169, 10, -4 },
              { 21986, 10, -4 },
              { 56009, 10, -4 },
              { -1636, 10, -3 },
              { -1309, 10, -4 },
              { 26937, 10, -4 },
              { -7961, 10, -4 },
              { -8591, 10, -4 },
              { -29176, 10, -4 },
              { -21894, 10, -4 },
              { -22524, 10, -4 },
              { -4887, 10, -3 },
              { -62056, 10, -4 },
              { -62429, 10, -4 },
              { -73943, 10, -4 },
              { -74686, 10, -4 },
              { -86201, 10, -4 },
              { -86574, 10, -4 },
              { 1714, 10, -4 },
              { 11135, 10, -4 },
              { 19288, 10, -4 },
              { 25592, 10, -4 },
              { 10129, 10, -4 },
              { 521, 10, -4 },
              { 49767, 10, -4 },
              { 41814, 10, -4 },
              { 33647, 10, -4 },
              { -7245, 10, -4 },
              { -17032, 10, -4 },
              { 7216, 10, -3 },
              { 31928, 10, -4 },
              { 76459, 10, -4 },
              { 70233, 10, -4 },
              { 62964, 10, -4 },
              { 16915, 10, -4 },
              { 23915, 10, -4 },
              { -2267, 10, -4 },
              { -4034, 10, -4 },
              { -3322, 10, -3 },
              { -3093, 10, -3 },
              { -28055, 10, -4 },
              { -42519, 10, -4 },
              { -50248, 10, -4 },
              { -53233, 10, -4 },
              { -73804, 10, -4 },
              { -95457, 10, -4 },
              { -96115, 10, -4 }
            },
            y {
              { 6021, 10, -4 },
              { 2507, 10, -3 },
              { 15917, 10, -4 },
              { 14674, 10, -4 },
              { -16472, 10, -4 },
              { 41197, 10, -4 },
              { -18631, 10, -4 },
              { -45822, 10, -4 },
              { -40554, 10, -4 },
              { 27667, 10, -4 },
              { 50405, 10, -4 },
              { 48276, 10, -4 },
              { 37019, 10, -4 },
              { 3931, 10, -3 },
              { 2818, 10, -3 },
              { 38808, 10, -4 },
              { 7471, 10, -4 },
              { -6162, 10, -4 },
              { -23344, 10, -4 },
              { 27655, 10, -4 },
              { -9979, 10, -4 },
              { 14206, 10, -4 },
              { -33012, 10, -4 },
              { -15644, 10, -4 },
              { -27812, 10, -4 },
              { -28916, 10, -4 },
              { 2573, 10, -3 },
              { -18011, 10, -4 },
              { -48897, 10, -4 },
              { -7592, 10, -4 },
              { -27827, 10, -4 },
              { -16802, 10, -4 },
              { -6988, 10, -4 },
              { -27222, 10, -4 },
              { -15655, 10, -4 },
              { -8601, 10, -4 },
              { 5229, 10, -4 },
              { -15875, 10, -4 },
              { 11788, 10, -4 },
              { -9317, 10, -4 },
              { 4513, 10, -4 },
              { 55942, 10, -4 },
              { 56555, 10, -4 },
              { 42581, 10, -4 },
              { 58052, 10, -4 },
              { 31171, 10, -4 },
              { 3105, 10, -3 },
              { 48624, 10, -4 },
              { 36609, 10, -4 },
              { 46276, 10, -4 },
              { 44235, 10, -4 },
              { 44797, 10, -4 },
              { 35917, 10, -4 },
              { -2551, 10, -4 },
              { 10098, 10, -4 },
              { -13061, 10, -4 },
              { -36147, 10, -4 },
              { -11694, 10, -4 },
              { -59231, 10, -4 },
              { 7, 10, -3 },
              { -35979, 10, -4 },
              { 19791, 10, -4 },
              { 36911, 10, -4 },
              { -34957, 10, -4 },
              { -10159, 10, -4 },
              { -25791, 10, -4 },
              { 11001, 10, -4 },
              { -26656, 10, -4 },
              { -14979, 10, -4 },
              { 9621, 10, -4 }
            },
            z {
              { -22724, 10, -4 },
              { -522, 10, -4 },
              { -3784, 10, -4 },
              { 10982, 10, -4 },
              { -754, 10, -3 },
              { -2428, 10, -4 },
              { -8735, 10, -4 },
              { 7358, 10, -4 },
              { -1912, 10, -4 },
              { 22019, 10, -4 },
              { -2229, 10, -4 },
              { -10377, 10, -4 },
              { 2113, 10, -4 },
              { -9996, 10, -4 },
              { -4339, 10, -4 },
              { 10557, 10, -4 },
              { 155, 10, -3 },
              { 3007, 10, -4 },
              { 525, 10, -4 },
              { 583, 10, -4 },
              { -927, 10, -4 },
              { 4406, 10, -4 },
              { 5923, 10, -4 },
              { 8365, 10, -4 },
              { -3209, 10, -4 },
              { 9777, 10, -4 },
              { 14414, 10, -4 },
              { -8467, 10, -4 },
              { 3363, 10, -4 },
              { -14932, 10, -4 },
              { -1744, 10, -4 },
              { -7945, 10, -4 },
              { -14671, 10, -4 },
              { -1481, 10, -4 },
              { 5336, 10, -4 },
              { 4094, 10, -4 },
              { 2321, 10, -4 },
              { 4721, 10, -4 },
              { 1173, 10, -4 },
              { 3576, 10, -4 },
              { 1799, 10, -4 },
              { -8301, 10, -4 },
              { 6596, 10, -4 },
              { -19427, 10, -4 },
              { -13495, 10, -4 },
              { 7933, 10, -4 },
              { -6784, 10, -4 },
              { -1019, 10, -3 },
              { -20412, 10, -4 },
              { 6191, 10, -4 },
              { 19765, 10, -4 },
              { 5016, 10, -4 },
              { 1328, 10, -4 },
              { -4983, 10, -4 },
              { 8702, 10, -4 },
              { 11556, 10, -4 },
              { 13999, 10, -4 },
              { -1484, 10, -3 },
              { 4546, 10, -4 },
              { -20154, 10, -4 },
              { 3729, 10, -4 },
              { 25241, 10, -4 },
              { 24683, 10, -4 },
              { 3779, 10, -4 },
              { 12419, 10, -4 },
              { 9285, 10, -4 },
              { 1841, 10, -4 },
              { 6083, 10, -4 },
              { 4062, 10, -4 },
              { 906, 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 "0430BC3700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 109543, 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 { 7122, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10006869 2 18343581828530225574",
                  "10908659 184 18189034508906325914",
                  "11017883 126 18188775084033990365",
                  "12677640 9 17762898071066018966",
                  "12925494 130 18194118740260774187",
                  "13383668 362 17678473072330084283",
                  "13560911 43 18189043210689629706",
                  "14395042 24 18341048510964516273",
                  "14400156 413 18265320738670414431",
                  "14849402 71 18412263978438418895",
                  "15145344 33 18127710240031328011",
                  "15160629 57 18342742948982750917",
                  "15264996 151 18334574616364507681",
                  "15320467 1 18264762337388286748",
                  "15347590 135 18114453466552374778",
                  "15890870 6 18337115687179779452",
                  "16628084 112 18409166593579431753",
                  "18738133 686 18339626855409370464",
                  "19302320 297 18334852849310589034",
                  "20156587 191 18188478109131874589",
                  "373842 8 18411420574808793705",
                  "5109719 28 18267600159266097851",
                  "636783 205 18266175020429626277",
                  "9961470 85 17695060399030668640"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79584, 10, -2 },
                  { 2161, 10, -2 },
                  { 753, 10, -2 },
                  { 128, 10, -2 },
                  { 336, 10, -1 },
                  { 357, 10, -2 },
                  { 17, 10, -2 },
                  { 155, 10, -2 },
                  { -419, 10, -2 },
                  { -111, 10, -1 },
                  { -5, 10, -1 },
                  { 69, 10, -2 },
                  { 52, 10, -2 },
                  { -246, 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 { 1721507, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4368, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              72,
              44,
              58,
              98,
              78,
              121,
              12,
              80,
              122,
              8,
              57,
              81,
              6,
              85,
              106,
              11,
              119,
              123,
              82,
              2,
              45,
              93,
              99,
              43,
              116,
              96,
              38,
              86,
              65,
              75,
              94,
              114,
              68,
              88,
              14,
              32,
              76,
              84,
              105,
              108,
              110,
              63,
              27,
              37,
              34,
              28,
              51,
              111,
              89,
              66,
              17,
              70,
              103,
              56,
              26,
              118,
              92,
              48,
              29,
              21,
              13,
              117,
              50,
              40,
              113,
              22,
              102,
              19,
              55,
              77,
              95,
              24,
              64,
              18,
              90,
              49,
              20,
              54,
              107,
              7,
              73,
              5,
              31,
              112,
              36,
              115,
              39,
              10,
              4,
              97,
              53,
              42,
              52,
              25,
              69,
              71,
              83,
              109,
              74,
              3,
              61,
              35,
              100,
              41,
              120,
              59,
              62,
              101,
              104,
              33,
              16,
              79,
              30,
              46,
              23,
              91,
              15,
              60,
              47,
              9,
              67,
              87
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "55",
          "1 -0.18",
          "10 -0.8",
          "12 0.27",
          "14 0.45",
          "15 -0.04",
          "16 0.06",
          "17 0.09",
          "18 0.05",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.31",
          "24 -0.15",
          "25 0.41",
          "26 -0.15",
          "27 0.57",
          "28 0.1",
          "29 0.47",
          "3 -0.28",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 0.18",
          "34 -0.15",
          "35 0.42",
          "36 -0.14",
          "37 -0.15",
          "38 -0.15",
          "39 0.19",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "5 -0.36",
          "50 0.36",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.9",
          "60 0.15",
          "61 0.15",
          "62 0.37",
          "63 0.37",
          "64 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.6",
          "70 0.15",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 { 13, 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 {
          "14",
          "1 10 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 7 donor",
          "3 7 9 25 cation",
          "3 8 9 29 cation",
          "5 3 15 17 20 22 rings",
          "6 18 19 21 23 24 26 rings",
          "6 28 30 31 32 33 34 rings",
          "6 36 37 38 39 40 41 rings",
          "6 8 9 19 23 25 29 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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 9
    }
  }
}