PC-Compounds ::= {
  {
    id {
      id cid 60060296
    },
    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
      },
      element {
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        4,
        42,
        23,
        57,
        23,
        5,
        6,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        8,
        9,
        29,
        30,
        13,
        31,
        32,
        12,
        33,
        34,
        14,
        35,
        36,
        12,
        37,
        40,
        15,
        38,
        39,
        16,
        41,
        43,
        44,
        45,
        17,
        46,
        20,
        47,
        48,
        19,
        21,
        49,
        50,
        22,
        51,
        52,
        21,
        53,
        54,
        23,
        55,
        56
      },
      order {
        single,
        single,
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 24,
        parity any,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 6,
        lbottom 37,
        right 12,
        rtop 9,
        rbottom 40,
        parity same,
        type planar
      },
      planar {
        left 14,
        ltop 10,
        lbottom 41,
        right 16,
        rtop 17,
        rbottom 46,
        parity same,
        type planar
      },
      planar {
        left 20,
        ltop 17,
        lbottom 53,
        right 21,
        rtop 18,
        rbottom 54,
        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
        },
        conformers {
          {
            x {
              { 3986, 10, -4 },
              { 1024, 10, -3 },
              { 5428, 10, -4 },
              { 4378, 10, -4 },
              { -7515, 10, -4 },
              { 17915, 10, -4 },
              { 32262, 10, -4 },
              { 32112, 10, -4 },
              { 39857, 10, -4 },
              { -21153, 10, -4 },
              { 29576, 10, -4 },
              { 39363, 10, -4 },
              { 2401, 10, -3 },
              { -32546, 10, -4 },
              { 23186, 10, -4 },
              { -3794, 10, -3 },
              { -33235, 10, -4 },
              { -28282, 10, -4 },
              { -16996, 10, -4 },
              { -40642, 10, -4 },
              { -38432, 10, -4 },
              { -8433, 10, -4 },
              { 2861, 10, -4 },
              { 339, 10, -3 },
              { -6312, 10, -4 },
              { -7331, 10, -4 },
              { 18159, 10, -4 },
              { 18526, 10, -4 },
              { 3673, 10, -3 },
              { 21914, 10, -4 },
              { 42414, 10, -4 },
              { 27906, 10, -4 },
              { 50413, 10, -4 },
              { 36438, 10, -4 },
              { -22637, 10, -4 },
              { -21311, 10, -4 },
              { 30052, 10, -4 },
              { 28425, 10, -4 },
              { 13824, 10, -4 },
              { 47377, 10, -4 },
              { -36504, 10, -4 },
              { 3607, 10, -4 },
              { 18422, 10, -4 },
              { 17294, 10, -4 },
              { 33165, 10, -4 },
              { -46243, 10, -4 },
              { -351, 10, -2 },
              { -22427, 10, -4 },
              { -33493, 10, -4 },
              { -23856, 10, -4 },
              { -21254, 10, -4 },
              { -10536, 10, -4 },
              { -48274, 10, -4 },
              { -44271, 10, -4 },
              { -4097, 10, -4 },
              { -14609, 10, -4 },
              { 17793, 10, -4 }
            },
            y {
              { 14652, 10, -4 },
              { -12613, 10, -4 },
              { -34753, 10, -4 },
              { 27826, 10, -4 },
              { 29435, 10, -4 },
              { 29747, 10, -4 },
              { -33, 10, -2 },
              { -1185, 10, -3 },
              { 9912, 10, -4 },
              { 26877, 10, -4 },
              { 27464, 10, -4 },
              { 18626, 10, -4 },
              { -24752, 10, -4 },
              { 28387, 10, -4 },
              { -32925, 10, -4 },
              { 18184, 10, -4 },
              { 3984, 10, -4 },
              { -24812, 10, -4 },
              { -29425, 10, -4 },
              { -3317, 10, -4 },
              { -16167, 10, -4 },
              { -18115, 10, -4 },
              { -23067, 10, -4 },
              { 34883, 10, -4 },
              { 22421, 10, -4 },
              { 39538, 10, -4 },
              { 23196, 10, -4 },
              { 40014, 10, -4 },
              { -9078, 10, -4 },
              { -1263, 10, -4 },
              { -14339, 10, -4 },
              { -5935, 10, -4 },
              { 766, 10, -3 },
              { 15269, 10, -4 },
              { 34103, 10, -4 },
              { 17052, 10, -4 },
              { 33402, 10, -4 },
              { -3092, 10, -3 },
              { -22284, 10, -4 },
              { 17532, 10, -4 },
              { 38392, 10, -4 },
              { 839, 10, -3 },
              { -27175, 10, -4 },
              { -41998, 10, -4 },
              { -35897, 10, -4 },
              { 20195, 10, -4 },
              { -85, 10, -3 },
              { 3541, 10, -4 },
              { -33689, 10, -4 },
              { -19983, 10, -4 },
              { -35278, 10, -4 },
              { -36334, 10, -4 },
              { 2005, 10, -4 },
              { -20689, 10, -4 },
              { -12399, 10, -4 },
              { -11432, 10, -4 },
              { -15574, 10, -4 }
            },
            z {
              { -11731, 10, -4 },
              { -23238, 10, -4 },
              { -21196, 10, -4 },
              { -6233, 10, -4 },
              { 338, 10, -3 },
              { 74, 10, -3 },
              { 4581, 10, -4 },
              { 17299, 10, -4 },
              { 6244, 10, -4 },
              { -3197, 10, -4 },
              { -8418, 10, -4 },
              { -5977, 10, -4 },
              { 15791, 10, -4 },
              { 646, 10, -3 },
              { 28592, 10, -4 },
              { 13295, 10, -4 },
              { 12123, 10, -4 },
              { 5044, 10, -4 },
              { -4276, 10, -4 },
              { 1306, 10, -4 },
              { -1852, 10, -4 },
              { -10023, 10, -4 },
              { -18714, 10, -4 },
              { -14561, 10, -4 },
              { 11742, 10, -4 },
              { 7659, 10, -4 },
              { 9488, 10, -4 },
              { 4556, 10, -4 },
              { -361, 10, -3 },
              { 1678, 10, -4 },
              { 20119, 10, -4 },
              { 25526, 10, -4 },
              { 8267, 10, -4 },
              { 15166, 10, -4 },
              { -11322, 10, -4 },
              { -8029, 10, -4 },
              { -17508, 10, -4 },
              { 7876, 10, -4 },
              { 12592, 10, -4 },
              { -13232, 10, -4 },
              { 7986, 10, -4 },
              { -4314, 10, -4 },
              { 36594, 10, -4 },
              { 26937, 10, -4 },
              { 31965, 10, -4 },
              { 20016, 10, -4 },
              { 21795, 10, -4 },
              { 10409, 10, -4 },
              { 8842, 10, -4 },
              { 13814, 10, -4 },
              { -12534, 10, -4 },
              { 1295, 10, -4 },
              { -4333, 10, -4 },
              { -9825, 10, -4 },
              { -1754, 10, -4 },
              { -16117, 10, -4 },
              { -28751, 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 "0394728800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 141222, 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 { 40654, 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 {
                  "10708813 3 18409167731302017233",
                  "12633257 1 18050560742655696347",
                  "12788726 201 17979084009081426468",
                  "15403338 16 18114448050851698051",
                  "19026451 147 15683900932417785486",
                  "20531524 4 15889109779489823330",
                  "20764821 26 17041770785597145634",
                  "238918 7 17845666940040936220",
                  "35225 105 17346306146136970457",
                  "7097593 13 18261104119861690938"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 785, 10, -2 },
                  { 566, 10, -2 },
                  { 207, 10, -2 },
                  { 102, 10, -2 },
                  { 39, 10, -2 },
                  { 1, 10, -2 },
                  { -161, 10, -2 },
                  { 301, 10, -2 },
                  { -47, 10, -2 },
                  { 9, 10, -2 },
                  { -121, 10, -2 },
                  { 239, 10, -2 },
                  { -276, 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 { 857395, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2806, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              91,
              5,
              34,
              98,
              32,
              3,
              84,
              60,
              72,
              69,
              52,
              111,
              17,
              81,
              11,
              33,
              38,
              82,
              106,
              63,
              73,
              37,
              89,
              31,
              15,
              94,
              75,
              86,
              49,
              47,
              58,
              103,
              12,
              87,
              96,
              36,
              26,
              45,
              79,
              104,
              59,
              13,
              43,
              107,
              22,
              27,
              7,
              30,
              95,
              41,
              76,
              16,
              100,
              42,
              23,
              70,
              67,
              29,
              25,
              68,
              97,
              92,
              101,
              71,
              109,
              2,
              18,
              78,
              57,
              48,
              14,
              77,
              40,
              88,
              28,
              110,
              4,
              6,
              85,
              24,
              108,
              65,
              66,
              56,
              64,
              19,
              46,
              35,
              21,
              80,
              39,
              51,
              74,
              54,
              8,
              62,
              20,
              83,
              93,
              61,
              102,
              105,
              44,
              10,
              53,
              55,
              99,
              50,
              90,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.68",
          "10 0.14",
          "11 -0.29",
          "12 -0.29",
          "14 -0.29",
          "16 -0.29",
          "17 0.28",
          "18 0.14",
          "2 -0.65",
          "20 -0.29",
          "21 -0.29",
          "22 0.06",
          "23 0.66",
          "3 -0.57",
          "37 0.15",
          "4 0.28",
          "40 0.15",
          "41 0.15",
          "42 0.4",
          "46 0.15",
          "53 0.15",
          "54 0.15",
          "57 0.5",
          "6 0.14",
          "9 0.14"
        }
      },
      {
        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 { 15, 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 18 19 21 22 hydrophobe",
          "5 7 8 9 12 13 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}