PC-Compounds ::= {
  {
    id {
      id cid 68831262
    },
    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 {
        cl,
        f,
        o,
        o,
        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,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        35,
        36
      },
      aid2 {
        24,
        31,
        17,
        18,
        21,
        15,
        26,
        50,
        21,
        55,
        56,
        26,
        36,
        35,
        36,
        10,
        11,
        37,
        38,
        12,
        13,
        21,
        39,
        40,
        14,
        41,
        16,
        42,
        19,
        30,
        22,
        23,
        19,
        43,
        24,
        25,
        20,
        44,
        45,
        46,
        27,
        28,
        24,
        47,
        25,
        48,
        49,
        29,
        31,
        51,
        32,
        52,
        34,
        35,
        34,
        33,
        33,
        53,
        54,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        triple,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 38172, 10, -4 },
              { 75336, 10, -4 },
              { 43695, 10, -4 },
              { -36335, 10, -4 },
              { -8522, 10, -4 },
              { -2843, 10, -3 },
              { -6566, 10, -4 },
              { -249, 10, -2 },
              { -47537, 10, -4 },
              { -52859, 10, -4 },
              { -40243, 10, -4 },
              { -44987, 10, -4 },
              { -65718, 10, -4 },
              { -49973, 10, -4 },
              { 4684, 10, -4 },
              { -70702, 10, -4 },
              { 30933, 10, -4 },
              { 45396, 10, -4 },
              { -62832, 10, -4 },
              { 58825, 10, -4 },
              { -34963, 10, -4 },
              { 13883, 10, -4 },
              { 861, 10, -3 },
              { 27008, 10, -4 },
              { 21734, 10, -4 },
              { -14185, 10, -4 },
              { 60882, 10, -4 },
              { 69251, 10, -4 },
              { -2707, 10, -3 },
              { -41914, 10, -4 },
              { 73364, 10, -4 },
              { 81731, 10, -4 },
              { 8379, 10, -3 },
              { -35138, 10, -4 },
              { -31956, 10, -4 },
              { -12461, 10, -4 },
              { -40771, 10, -4 },
              { -55743, 10, -4 },
              { -31776, 10, -4 },
              { -47008, 10, -4 },
              { -34951, 10, -4 },
              { -71943, 10, -4 },
              { -80711, 10, -4 },
              { 37594, 10, -4 },
              { 44605, 10, -4 },
              { -6686, 10, -3 },
              { 10878, 10, -4 },
              { 1549, 10, -4 },
              { 24654, 10, -4 },
              { -15006, 10, -4 },
              { 52831, 10, -4 },
              { 67796, 10, -4 },
              { 8985, 10, -3 },
              { 93506, 10, -4 },
              { -27418, 10, -4 },
              { -24373, 10, -4 },
              { -41975, 10, -4 },
              { -6567, 10, -4 }
            },
            y {
              { -22304, 10, -4 },
              { 13321, 10, -4 },
              { -4002, 10, -4 },
              { 60651, 10, -4 },
              { -22852, 10, -4 },
              { 63893, 10, -4 },
              { -46008, 10, -4 },
              { -58146, 10, -4 },
              { 35393, 10, -4 },
              { 2248, 10, -3 },
              { 4347, 10, -3 },
              { 10973, 10, -4 },
              { 21918, 10, -4 },
              { -1095, 10, -4 },
              { -18122, 10, -4 },
              { 985, 10, -3 },
              { -8732, 10, -4 },
              { 10145, 10, -4 },
              { -1656, 10, -4 },
              { 1324, 10, -3 },
              { 56726, 10, -4 },
              { -2203, 10, -3 },
              { -9521, 10, -4 },
              { -17335, 10, -4 },
              { -4824, 10, -4 },
              { -34881, 10, -4 },
              { 11807, 10, -4 },
              { 17554, 10, -4 },
              { -34598, 10, -4 },
              { -12884, 10, -4 },
              { 1469, 10, -3 },
              { 20439, 10, -4 },
              { 19004, 10, -4 },
              { -22796, 10, -4 },
              { -46645, 10, -4 },
              { -57122, 10, -4 },
              { 33491, 10, -4 },
              { 41353, 10, -4 },
              { 3771, 10, -3 },
              { 45518, 10, -4 },
              { 11443, 10, -4 },
              { 30815, 10, -4 },
              { 9415, 10, -4 },
              { 14888, 10, -4 },
              { 1423, 10, -3 },
              { -10987, 10, -4 },
              { -28622, 10, -4 },
              { -6422, 10, -4 },
              { 1791, 10, -4 },
              { -17438, 10, -4 },
              { 8469, 10, -4 },
              { 18699, 10, -4 },
              { 23796, 10, -4 },
              { 21248, 10, -4 },
              { 60438, 10, -4 },
              { 72973, 10, -4 },
              { -4755, 10, -3 },
              { -66205, 10, -4 }
            },
            z {
              { 12891, 10, -4 },
              { 28593, 10, -4 },
              { -10311, 10, -4 },
              { -12323, 10, -4 },
              { -7976, 10, -4 },
              { 9023, 10, -4 },
              { -3495, 10, -4 },
              { 6368, 10, -4 },
              { -6453, 10, -4 },
              { -1224, 10, -4 },
              { 4346, 10, -4 },
              { -1693, 10, -4 },
              { 4156, 10, -4 },
              { 3215, 10, -4 },
              { -8492, 10, -4 },
              { 9067, 10, -4 },
              { -9541, 10, -4 },
              { -9765, 10, -4 },
              { 8595, 10, -4 },
              { -3829, 10, -4 },
              { -773, 10, -4 },
              { 1239, 10, -4 },
              { -18748, 10, -4 },
              { 714, 10, -4 },
              { -19272, 10, -4 },
              { -3061, 10, -4 },
              { 9894, 10, -4 },
              { -12031, 10, -4 },
              { 1873, 10, -4 },
              { 2744, 10, -4 },
              { 15413, 10, -4 },
              { -6512, 10, -4 },
              { 7211, 10, -4 },
              { 2348, 10, -4 },
              { 6499, 10, -4 },
              { 1311, 10, -4 },
              { -14891, 10, -4 },
              { -10666, 10, -4 },
              { 8286, 10, -4 },
              { 12739, 10, -4 },
              { -5874, 10, -4 },
              { 4599, 10, -4 },
              { 13261, 10, -4 },
              { -3654, 10, -4 },
              { -19911, 10, -4 },
              { 12463, 10, -4 },
              { 9351, 10, -4 },
              { -26411, 10, -4 },
              { -27382, 10, -4 },
              { -13631, 10, -4 },
              { 16383, 10, -4 },
              { -2274, 10, -3 },
              { -12897, 10, -4 },
              { 11511, 10, -4 },
              { 18514, 10, -4 },
              { 7016, 10, -4 },
              { 10594, 10, -4 },
              { 1085, 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 "041A481E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1064383, 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 { 50883, 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 {
                  "10951579 204 18266481900464466932",
                  "11761917 142 18412543202409850056",
                  "13782708 43 11746927720651928822",
                  "13947930 73 11746946386268412040",
                  "14040221 222 18120930865655870461",
                  "14429114 114 18194688069005878309",
                  "14615647 1 18267019449818255728",
                  "15326921 28 18410005533466522379",
                  "15328684 2 18042107908479617538",
                  "15400415 2 18193281780237829045",
                  "155225 5 18411423890745254725",
                  "16990350 14 18193000305007020478",
                  "19304671 126 17702116763740381565",
                  "20982279 24 14780364784978568352",
                  "21133410 221 17773016777644462353",
                  "21772524 286 18410295839740902492",
                  "21814621 53 18129954489699052278",
                  "21859007 373 18271816730893095606",
                  "23522609 53 17460611440255245742",
                  "23569914 2 17343465012955809264",
                  "3525247 154 18060415781388225352",
                  "3918712 181 18339079264581148101",
                  "393628 179 18343292687105872273",
                  "437795 171 18046908182499133917",
                  "44249763 50 17845931948108051174",
                  "4487111 67 18338520733885291301",
                  "9896288 288 18191872442723533178"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 7038, 10, -1 },
                  { 2255, 10, -2 },
                  { 94, 10, -1 },
                  { 146, 10, -2 },
                  { 3522, 10, -2 },
                  { 278, 10, -2 },
                  { 21, 10, -2 },
                  { 261, 10, -1 },
                  { 728, 10, -2 },
                  { -1729, 10, -2 },
                  { 69, 10, -2 },
                  { 268, 10, -2 },
                  { 42, 10, -2 },
                  { 125, 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 { 1516156, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3838, 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,
              41,
              69,
              53,
              66,
              29,
              56,
              25,
              72,
              71,
              37,
              46,
              64,
              31,
              10,
              52,
              67,
              33,
              19,
              40,
              62,
              24,
              74,
              22,
              58,
              3,
              32,
              34,
              39,
              68,
              9,
              6,
              15,
              47,
              21,
              61,
              42,
              48,
              63,
              76,
              65,
              28,
              51,
              38,
              2,
              35,
              70,
              77,
              27,
              60,
              5,
              44,
              14,
              20,
              4,
              26,
              30,
              55,
              50,
              45,
              7,
              23,
              54,
              12,
              16,
              36,
              8,
              11,
              49,
              75,
              43,
              13,
              18,
              17,
              57,
              73,
              59
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "52",
          "1 -0.18",
          "10 -0.14",
          "11 0.06",
          "12 -0.15",
          "13 -0.15",
          "14 0.07",
          "15 0.1",
          "16 -0.15",
          "17 0.08",
          "18 0.42",
          "19 -0.15",
          "2 -0.19",
          "20 -0.14",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 0.18",
          "25 -0.15",
          "26 0.41",
          "27 -0.15",
          "28 -0.15",
          "29 0.07",
          "3 -0.36",
          "30 -0.07",
          "31 0.19",
          "32 -0.15",
          "33 -0.15",
          "34 -0.07",
          "35 0.16",
          "36 0.47",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.6",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "56 0.37",
          "57 0.15",
          "58 0.15",
          "6 -0.8",
          "7 -0.62",
          "8 -0.62",
          "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 { 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "3 5 7 26 cation",
          "3 7 8 36 cation",
          "6 10 12 13 14 16 19 rings",
          "6 15 17 22 23 24 25 rings",
          "6 20 27 28 31 32 33 rings",
          "6 7 8 26 29 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}