PC-Compounds ::= {
  {
    id {
      id cid 56935877
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        5,
        6,
        8,
        37,
        18,
        58,
        18,
        6,
        7,
        25,
        8,
        26,
        9,
        27,
        28,
        11,
        29,
        10,
        30,
        31,
        12,
        32,
        33,
        14,
        34,
        13,
        35,
        36,
        15,
        38,
        39,
        16,
        40,
        18,
        41,
        42,
        17,
        43,
        44,
        21,
        45,
        20,
        21,
        46,
        47,
        22,
        48,
        49,
        50,
        23,
        51,
        52,
        24,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 5,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 11,
        bottom 6,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 8,
        lbottom 34,
        right 14,
        rtop 16,
        rbottom 40,
        parity same,
        type planar
      },
      planar {
        left 17,
        ltop 16,
        lbottom 45,
        right 21,
        rtop 19,
        rbottom 50,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -33808, 10, -4 },
              { -21409, 10, -4 },
              { 68696, 10, -4 },
              { 64363, 10, -4 },
              { -20886, 10, -4 },
              { -30645, 10, -4 },
              { -9681, 10, -4 },
              { -29177, 10, -4 },
              { 2385, 10, -4 },
              { 14066, 10, -4 },
              { -42207, 10, -4 },
              { 2628, 10, -3 },
              { 38221, 10, -4 },
              { -45937, 10, -4 },
              { 49889, 10, -4 },
              { -37568, 10, -4 },
              { -39937, 10, -4 },
              { 61516, 10, -4 },
              { -21962, 10, -4 },
              { -8055, 10, -4 },
              { -32981, 10, -4 },
              { 3569, 10, -4 },
              { 17116, 10, -4 },
              { 2815, 10, -3 },
              { -19014, 10, -4 },
              { -35647, 10, -4 },
              { -6487, 10, -4 },
              { -12569, 10, -4 },
              { -23235, 10, -4 },
              { -465, 10, -4 },
              { 5626, 10, -4 },
              { 17044, 10, -4 },
              { 10753, 10, -4 },
              { -48971, 10, -4 },
              { 23165, 10, -4 },
              { 29594, 10, -4 },
              { -19973, 10, -4 },
              { 34958, 10, -4 },
              { 41626, 10, -4 },
              { -55754, 10, -4 },
              { 53496, 10, -4 },
              { 46503, 10, -4 },
              { -26851, 10, -4 },
              { -40449, 10, -4 },
              { -47815, 10, -4 },
              { -23537, 10, -4 },
              { -22347, 10, -4 },
              { -6218, 10, -4 },
              { -794, 10, -3 },
              { -35294, 10, -4 },
              { 3971, 10, -4 },
              { 1529, 10, -4 },
              { 19555, 10, -4 },
              { 16629, 10, -4 },
              { 26028, 10, -4 },
              { 29192, 10, -4 },
              { 3773, 10, -3 },
              { 76277, 10, -4 }
            },
            y {
              { 30913, 10, -4 },
              { 9917, 10, -4 },
              { -6882, 10, -4 },
              { 1513, 10, -4 },
              { 34664, 10, -4 },
              { 27055, 10, -4 },
              { 2759, 10, -3 },
              { 12248, 10, -4 },
              { 2576, 10, -3 },
              { 18875, 10, -4 },
              { 4856, 10, -4 },
              { 16798, 10, -4 },
              { 974, 10, -3 },
              { -52, 10, -2 },
              { 7453, 10, -4 },
              { -10322, 10, -4 },
              { -24935, 10, -4 },
              { 587, 10, -4 },
              { -32278, 10, -4 },
              { -32128, 10, -4 },
              { -34723, 10, -4 },
              { -2907, 10, -3 },
              { -28185, 10, -4 },
              { -24245, 10, -4 },
              { 45086, 10, -4 },
              { 32212, 10, -4 },
              { 33802, 10, -4 },
              { 18053, 10, -4 },
              { 8084, 10, -4 },
              { 1989, 10, -3 },
              { 35557, 10, -4 },
              { 24809, 10, -4 },
              { 9121, 10, -4 },
              { 7983, 10, -4 },
              { 11026, 10, -4 },
              { 26567, 10, -4 },
              { 325, 10, -4 },
              { 118, 10, -4 },
              { 1572, 10, -3 },
              { -9618, 10, -4 },
              { 1697, 10, -3 },
              { 1226, 10, -4 },
              { -867, 10, -3 },
              { -4939, 10, -4 },
              { -27641, 10, -4 },
              { -2299, 10, -3 },
              { -4025, 10, -3 },
              { -41839, 10, -4 },
              { -24684, 10, -4 },
              { -45054, 10, -4 },
              { -3679, 10, -3 },
              { -19558, 10, -4 },
              { -37827, 10, -4 },
              { -20764, 10, -4 },
              { -14567, 10, -4 },
              { -31691, 10, -4 },
              { -23525, 10, -4 },
              { -11348, 10, -4 }
            },
            z {
              { -7467, 10, -4 },
              { 1979, 10, -3 },
              { 7222, 10, -4 },
              { -13429, 10, -4 },
              { -2527, 10, -4 },
              { 5969, 10, -4 },
              { -9137, 10, -4 },
              { 8021, 10, -4 },
              { 188, 10, -4 },
              { -6889, 10, -4 },
              { 9359, 10, -4 },
              { 2117, 10, -4 },
              { -4372, 10, -4 },
              { 1299, 10, -4 },
              { 523, 10, -3 },
              { -10058, 10, -4 },
              { -12513, 10, -4 },
              { -157, 10, -3 },
              { 3368, 10, -4 },
              { -3065, 10, -4 },
              { -6529, 10, -4 },
              { 6454, 10, -4 },
              { -583, 10, -4 },
              { 9119, 10, -4 },
              { -373, 10, -4 },
              { 14055, 10, -4 },
              { -17613, 10, -4 },
              { -13669, 10, -4 },
              { -23, 10, -4 },
              { 8971, 10, -4 },
              { 3915, 10, -4 },
              { -15619, 10, -4 },
              { -10664, 10, -4 },
              { 17275, 10, -4 },
              { 10915, 10, -4 },
              { 5861, 10, -4 },
              { 20547, 10, -4 },
              { -8501, 10, -4 },
              { -1292, 10, -3 },
              { 2857, 10, -4 },
              { 9274, 10, -4 },
              { 13586, 10, -4 },
              { -8859, 10, -4 },
              { -19176, 10, -4 },
              { -19497, 10, -4 },
              { 8955, 10, -4 },
              { 109, 10, -2 },
              { -7847, 10, -4 },
              { -11134, 10, -4 },
              { -8978, 10, -4 },
              { 14235, 10, -4 },
              { 11531, 10, -4 },
              { -5185, 10, -4 },
              { -8636, 10, -4 },
              { 13759, 10, -4 },
              { 17076, 10, -4 },
              { 388, 10, -3 },
              { 2883, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0364C5C500000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 17517, 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 { 50806, 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 {
                  "10670039 82 18341609343609797434",
                  "10864689 126 17546451073039661774",
                  "10871710 139 18411133602864787751",
                  "11513181 2 18129379310960896702",
                  "14117953 113 18410012135490828269",
                  "14251740 79 18411698832817836011",
                  "14363568 33 17405451905006057627",
                  "14866123 147 18409727348946651778",
                  "15001296 14 18263072383288644808",
                  "17627616 140 18263360296216110282",
                  "19930381 70 16825300015048656845",
                  "20765182 5 18411136956643220414",
                  "338550 245 18261961765175972252",
                  "437795 70 18269577021533914590",
                  "463206 1 18338521940533250769",
                  "508706 21 18339374019290529758"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47043, 10, -2 },
                  { 1287, 10, -2 },
                  { 557, 10, -2 },
                  { 117, 10, -2 },
                  { 2304, 10, -2 },
                  { 118, 10, -2 },
                  { -1, 10, -1 },
                  { 151, 10, -2 },
                  { 86, 10, -2 },
                  { -52, 10, -1 },
                  { 53, 10, -2 },
                  { -41, 10, -2 },
                  { -3, 10, -2 },
                  { -152, 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 { 896458, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2885, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              44,
              45,
              104,
              96,
              1,
              9,
              79,
              70,
              69,
              65,
              17,
              14,
              90,
              88,
              8,
              50,
              3,
              16,
              100,
              83,
              99,
              68,
              74,
              98,
              22,
              31,
              82,
              102,
              46,
              66,
              92,
              4,
              93,
              13,
              101,
              84,
              27,
              25,
              76,
              89,
              54,
              73,
              39,
              86,
              55,
              59,
              20,
              33,
              41,
              95,
              63,
              40,
              49,
              61,
              36,
              78,
              60,
              18,
              80,
              43,
              81,
              71,
              10,
              15,
              28,
              87,
              34,
              47,
              42,
              77,
              91,
              67,
              38,
              53,
              51,
              52,
              103,
              62,
              75,
              6,
              37,
              64,
              23,
              57,
              94,
              30,
              11,
              26,
              7,
              35,
              48,
              32,
              56,
              12,
              72,
              21,
              85,
              29,
              24,
              58,
              97,
              5,
              19
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.3",
          "11 -0.29",
          "14 -0.29",
          "15 0.06",
          "16 0.28",
          "17 -0.29",
          "18 0.66",
          "19 0.14",
          "2 -0.68",
          "21 -0.29",
          "25 0.1",
          "26 0.1",
          "3 -0.65",
          "34 0.15",
          "37 0.4",
          "4 -0.57",
          "40 0.15",
          "45 0.15",
          "5 -0.05",
          "50 0.15",
          "58 0.5",
          "6 -0.05",
          "7 0.09",
          "8 0.51"
        }
      },
      {
        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 { 156, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 12 13 15 hydrophobe",
          "3 3 4 18 anion",
          "3 7 9 10 hydrophobe",
          "5 19 20 21 22 23 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}