PC-Compounds ::= {
  {
    id {
      id cid 54703016
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        14,
        26,
        13,
        49,
        15,
        17,
        19,
        21,
        54,
        23,
        59,
        26,
        10,
        11,
        14,
        37,
        13,
        16,
        38,
        12,
        19,
        39,
        15,
        17,
        18,
        15,
        20,
        21,
        22,
        17,
        23,
        40,
        41,
        42,
        24,
        43,
        44,
        45,
        25,
        46,
        47,
        48,
        28,
        27,
        50,
        51,
        26,
        29,
        30,
        52,
        53,
        31,
        55,
        56,
        57,
        58,
        32,
        60,
        33,
        61,
        34,
        62,
        35,
        63,
        64,
        65,
        66,
        36,
        67,
        68,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 14,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 16,
        bottom 13,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 19,
        bottom 12,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 15,
        bottom 17,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 10,
        bottom 15,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 21,
        bottom 9,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 16,
        ltop 10,
        lbottom 17,
        right 23,
        rtop 7,
        rbottom 28,
        parity same,
        type planar
      },
      planar {
        left 28,
        ltop 23,
        lbottom 55,
        right 31,
        rtop 61,
        rbottom 33,
        parity opposite,
        type planar
      },
      planar {
        left 30,
        ltop 27,
        lbottom 60,
        right 32,
        rtop 62,
        rbottom 34,
        parity opposite,
        type planar
      },
      planar {
        left 33,
        ltop 31,
        lbottom 63,
        right 35,
        rtop 67,
        rbottom 36,
        parity opposite,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { 2156, 10, -4 },
              { -5069, 10, -4 },
              { -2251, 10, -4 },
              { 21869, 10, -4 },
              { -26991, 10, -4 },
              { -29404, 10, -4 },
              { 32794, 10, -4 },
              { -1711, 10, -4 },
              { -6033, 10, -4 },
              { 732, 10, -3 },
              { -9315, 10, -4 },
              { 911, 10, -4 },
              { 5457, 10, -4 },
              { -5624, 10, -4 },
              { 1093, 10, -4 },
              { 18121, 10, -4 },
              { 14595, 10, -4 },
              { -2106, 10, -4 },
              { -23433, 10, -4 },
              { 1804, 10, -3 },
              { -18846, 10, -4 },
              { 1013, 10, -4 },
              { 29522, 10, -4 },
              { -32815, 10, -4 },
              { -19057, 10, -4 },
              { -5507, 10, -4 },
              { -47263, 10, -4 },
              { 39293, 10, -4 },
              { -29947, 10, -4 },
              { -56269, 10, -4 },
              { 50919, 10, -4 },
              { -63091, 10, -4 },
              { 60232, 10, -4 },
              { -72007, 10, -4 },
              { 71855, 10, -4 },
              { 8155, 10, -3 },
              { -13845, 10, -4 },
              { 9507, 10, -4 },
              { -8759, 10, -4 },
              { -11572, 10, -4 },
              { -2627, 10, -4 },
              { 573, 10, -3 },
              { 26247, 10, -4 },
              { 16011, 10, -4 },
              { 21444, 10, -4 },
              { 10127, 10, -4 },
              { -5884, 10, -4 },
              { 412, 10, -3 },
              { -5937, 10, -4 },
              { -3211, 10, -3 },
              { -29408, 10, -4 },
              { -5088, 10, -3 },
              { -47814, 10, -4 },
              { -37102, 10, -4 },
              { 37951, 10, -4 },
              { -27068, 10, -4 },
              { -39285, 10, -4 },
              { -32005, 10, -4 },
              { 25687, 10, -4 },
              { -57196, 10, -4 },
              { 53758, 10, -4 },
              { -62192, 10, -4 },
              { 57549, 10, -4 },
              { -72357, 10, -4 },
              { -68461, 10, -4 },
              { -82193, 10, -4 },
              { 74672, 10, -4 },
              { 83095, 10, -4 },
              { 91187, 10, -4 },
              { 78085, 10, -4 }
            },
            y {
              { -2351, 10, -3 },
              { 13916, 10, -4 },
              { 37697, 10, -4 },
              { 19145, 10, -4 },
              { 20133, 10, -4 },
              { -16164, 10, -4 },
              { -12654, 10, -4 },
              { -43223, 10, -4 },
              { -974, 10, -4 },
              { 2399, 10, -4 },
              { 10243, 10, -4 },
              { 21917, 10, -4 },
              { 15587, 10, -4 },
              { -14723, 10, -4 },
              { 2645, 10, -3 },
              { 4489, 10, -4 },
              { 15628, 10, -4 },
              { 33493, 10, -4 },
              { 15021, 10, -4 },
              { 19936, 10, -4 },
              { -21376, 10, -4 },
              { -13967, 10, -4 },
              { -2378, 10, -4 },
              { 1311, 10, -3 },
              { -3266, 10, -3 },
              { -34073, 10, -4 },
              { 10739, 10, -4 },
              { 397, 10, -4 },
              { -42367, 10, -4 },
              { 8837, 10, -4 },
              { -6098, 10, -4 },
              { -2443, 10, -4 },
              { -2842, 10, -4 },
              { -4363, 10, -4 },
              { -9292, 10, -4 },
              { -6029, 10, -4 },
              { -139, 10, -3 },
              { -544, 10, -3 },
              { 6977, 10, -4 },
              { 38434, 10, -4 },
              { 30073, 10, -4 },
              { 41142, 10, -4 },
              { 22587, 10, -4 },
              { 28705, 10, -4 },
              { 12006, 10, -4 },
              { -822, 10, -3 },
              { -10874, 10, -4 },
              { -24117, 10, -4 },
              { 22157, 10, -4 },
              { 22182, 10, -4 },
              { 4807, 10, -4 },
              { 19386, 10, -4 },
              { 2178, 10, -4 },
              { -21975, 10, -4 },
              { 8075, 10, -4 },
              { -52278, 10, -4 },
              { -39601, 10, -4 },
              { -43147, 10, -4 },
              { -14104, 10, -4 },
              { 17237, 10, -4 },
              { -142, 10, -2 },
              { -10847, 10, -4 },
              { 5242, 10, -4 },
              { 4494, 10, -4 },
              { -12793, 10, -4 },
              { -6561, 10, -4 },
              { -17399, 10, -4 },
              { -14798, 10, -4 },
              { -318, 10, -3 },
              { 2205, 10, -4 }
            },
            z {
              { 9428, 10, -4 },
              { 32742, 10, -4 },
              { 17064, 10, -4 },
              { -13766, 10, -4 },
              { 10088, 10, -4 },
              { -6089, 10, -4 },
              { 12348, 10, -4 },
              { 20605, 10, -4 },
              { 789, 10, -3 },
              { 15264, 10, -4 },
              { -2457, 10, -4 },
              { -1319, 10, -4 },
              { 23327, 10, -4 },
              { 1114, 10, -4 },
              { 13419, 10, -4 },
              { 4847, 10, -4 },
              { -457, 10, -3 },
              { -10818, 10, -4 },
              { -518, 10, -4 },
              { 30839, 10, -4 },
              { 847, 10, -4 },
              { -12597, 10, -4 },
              { 368, 10, -3 },
              { -12309, 10, -4 },
              { 7939, 10, -4 },
              { 13496, 10, -4 },
              { -7961, 10, -4 },
              { -6714, 10, -4 },
              { 10364, 10, -4 },
              { -19814, 10, -4 },
              { -8454, 10, -4 },
              { -22265, 10, -4 },
              { -19038, 10, -4 },
              { -34082, 10, -4 },
              { -20825, 10, -4 },
              { -31707, 10, -4 },
              { 15616, 10, -4 },
              { 22557, 10, -4 },
              { -12827, 10, -4 },
              { -8389, 10, -4 },
              { -21214, 10, -4 },
              { -10268, 10, -4 },
              { 241, 10, -2 },
              { 37101, 10, -4 },
              { 37588, 10, -4 },
              { -1356, 10, -3 },
              { -20534, 10, -4 },
              { -15497, 10, -4 },
              { 3783, 10, -3 },
              { -18436, 10, -4 },
              { -18563, 10, -4 },
              { -226, 10, -3 },
              { -1138, 10, -4 },
              { -4985, 10, -4 },
              { -14094, 10, -4 },
              { 6715, 10, -4 },
              { 54, 10, -2 },
              { 21088, 10, -4 },
              { 18755, 10, -4 },
              { -26655, 10, -4 },
              { -1784, 10, -4 },
              { -15433, 10, -4 },
              { -25793, 10, -4 },
              { -40504, 10, -4 },
              { -4009, 10, -3 },
              { -30743, 10, -4 },
              { -14147, 10, -4 },
              { -38068, 10, -4 },
              { -27376, 10, -4 },
              { -38031, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342B3A800000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1036365, 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 { 609, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10930396 42 17904437988725489192",
                  "11135609 201 13334729158865399750",
                  "11578080 2 18056202620196700721",
                  "12788726 201 18270402672739508392",
                  "13911987 19 18041279868322393741",
                  "14114211 68 18115015317452947911",
                  "14931854 50 18338509755684710679",
                  "15324884 4 17981880049501396002",
                  "17492 54 18040715831457532892",
                  "19958102 18 18263938639991444134",
                  "20771845 171 17387391477432485959",
                  "20775438 99 17765684182486353829",
                  "22440779 20 16012440314997128242",
                  "23419403 2 17916305120344074544",
                  "23559900 14 18343305890531386648",
                  "23576562 1 17531538696772725260",
                  "244849 19 17914886771708102099",
                  "255183 451 17761791953805408774",
                  "437795 70 18271798051695495687",
                  "44802255 64 17241063045306196958",
                  "469060 322 16891719338533477930",
                  "484985 159 17915486976620020106",
                  "484989 97 18189336930644611007",
                  "563151 40 17913785915851177097",
                  "57527295 17 17988364741348369391",
                  "58260988 647 17275381027611267775",
                  "70251023 43 17769092689607258686",
                  "70634741 139 18191607422366413476"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69391, 10, -2 },
                  { 1296, 10, -2 },
                  { 437, 10, -2 },
                  { 312, 10, -2 },
                  { 1051, 10, -2 },
                  { 282, 10, -2 },
                  { 28, 10, -2 },
                  { 389, 10, -2 },
                  { 212, 10, -1 },
                  { -291, 10, -2 },
                  { -318, 10, -2 },
                  { 38, 10, -2 },
                  { -42, 10, -2 },
                  { 186, 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 { 1482141, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3821, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              10,
              40,
              13,
              32,
              36,
              25,
              22,
              29,
              30,
              21,
              24,
              38,
              16,
              26,
              9,
              19,
              34,
              33,
              20,
              39,
              23,
              37,
              27,
              35,
              18,
              31,
              28,
              6,
              15,
              12,
              17,
              5,
              14,
              3,
              11,
              8,
              2,
              7,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.43",
          "10 0.14",
          "11 0.06",
          "12 0.12",
          "13 0.34",
          "14 0.42",
          "15 0.45",
          "16 -0.12",
          "17 0.49",
          "19 0.45",
          "2 -0.68",
          "21 -0.06",
          "23 0.08",
          "24 0.06",
          "25 -0.12",
          "26 0.71",
          "27 0.14",
          "28 -0.15",
          "29 0.14",
          "3 -0.57",
          "30 -0.29",
          "31 -0.15",
          "32 -0.29",
          "33 -0.15",
          "34 0.14",
          "35 -0.29",
          "36 0.14",
          "4 -0.57",
          "49 0.4",
          "5 -0.57",
          "54 0.45",
          "55 0.15",
          "59 0.45",
          "6 -0.53",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "67 0.15",
          "7 -0.53",
          "8 -0.57"
        }
      },
      {
        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 { 8, 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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 34 hydrophobe",
          "1 36 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 acceptor",
          "5 1 14 21 25 26 rings",
          "8 9 10 11 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 6,
      atom-chiral-def 5,
      atom-chiral-undef 1,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 99
    }
  }
}