PC-Compounds ::= {
  {
    id {
      id cid 24825425
    },
    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 {
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        2,
        12,
        43,
        3,
        4,
        8,
        5,
        6,
        34,
        7,
        35,
        36,
        7,
        37,
        38,
        9,
        39,
        40,
        41,
        42,
        9,
        10,
        11,
        14,
        15,
        13,
        16,
        17,
        18,
        19,
        44,
        45,
        20,
        46,
        21,
        47,
        22,
        48,
        24,
        49,
        25,
        50,
        26,
        51,
        52,
        23,
        28,
        23,
        53,
        27,
        54,
        55,
        30,
        29,
        56,
        29,
        57,
        58,
        59,
        60,
        33,
        61,
        62,
        31,
        63,
        64,
        32,
        65,
        32,
        66,
        67,
        68,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 4,
        bottom 3,
        below 8,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 6,
        bottom 5,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 9,
        lbottom 13,
        right 16,
        rtop 48,
        rbottom 22,
        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 {
              { -25867, 10, -4 },
              { -17848, 10, -4 },
              { -20253, 10, -4 },
              { -22039, 10, -4 },
              { -21866, 10, -4 },
              { -8114, 10, -4 },
              { -29223, 10, -4 },
              { -311, 10, -3 },
              { 2125, 10, -4 },
              { 4113, 10, -4 },
              { 15594, 10, -4 },
              { -38211, 10, -4 },
              { 21089, 10, -4 },
              { 14776, 10, -4 },
              { 312, 10, -4 },
              { 22351, 10, -4 },
              { -39032, 10, -4 },
              { -49832, 10, -4 },
              { 21706, 10, -4 },
              { 21779, 10, -4 },
              { 7159, 10, -4 },
              { 36495, 10, -4 },
              { 17915, 10, -4 },
              { -5147, 10, -3 },
              { -62269, 10, -4 },
              { 27504, 10, -4 },
              { 46284, 10, -4 },
              { 32538, 10, -4 },
              { -63088, 10, -4 },
              { 2492, 10, -3 },
              { 39384, 10, -4 },
              { 3558, 10, -3 },
              { 60599, 10, -4 },
              { -29402, 10, -4 },
              { -27936, 10, -4 },
              { -13088, 10, -4 },
              { -27499, 10, -4 },
              { -12162, 10, -4 },
              { -10525, 10, -4 },
              { -5137, 10, -4 },
              { -28768, 10, -4 },
              { -39767, 10, -4 },
              { -24932, 10, -4 },
              { 15169, 10, -4 },
              { 31215, 10, -4 },
              { 17673, 10, -4 },
              { -7781, 10, -4 },
              { 1747, 10, -3 },
              { -30075, 10, -4 },
              { -49366, 10, -4 },
              { 27958, 10, -4 },
              { 11803, 10, -4 },
              { 405, 10, -3 },
              { 37102, 10, -4 },
              { 39293, 10, -4 },
              { -5211, 10, -3 },
              { -71317, 10, -4 },
              { 3766, 10, -3 },
              { 21337, 10, -4 },
              { 27933, 10, -4 },
              { 43638, 10, -4 },
              { 45665, 10, -4 },
              { 35691, 10, -4 },
              { -72773, 10, -4 },
              { 22122, 10, -4 },
              { 47688, 10, -4 },
              { 40914, 10, -4 },
              { 61658, 10, -4 },
              { 637, 10, -2 },
              { 67424, 10, -4 }
            },
            y {
              { -2159, 10, -4 },
              { -7575, 10, -4 },
              { -22828, 10, -4 },
              { -1716, 10, -4 },
              { -25468, 10, -4 },
              { -29668, 10, -4 },
              { -13074, 10, -4 },
              { -6657, 10, -4 },
              { -18721, 10, -4 },
              { 6131, 10, -4 },
              { -21956, 10, -4 },
              { 3813, 10, -4 },
              { -34703, 10, -4 },
              { 7884, 10, -4 },
              { 16491, 10, -4 },
              { -13875, 10, -4 },
              { 1754, 10, -3 },
              { -3892, 10, -4 },
              { -34058, 10, -4 },
              { 2005, 10, -3 },
              { 28643, 10, -4 },
              { -1551, 10, -3 },
              { 30584, 10, -4 },
              { 23559, 10, -4 },
              { 2127, 10, -4 },
              { -46835, 10, -4 },
              { -7997, 10, -4 },
              { 21988, 10, -4 },
              { 15852, 10, -4 },
              { 4275, 10, -3 },
              { 34141, 10, -4 },
              { 44502, 10, -4 },
              { -9365, 10, -4 },
              { -26082, 10, -4 },
              { 744, 10, -3 },
              { 676, 10, -4 },
              { -34638, 10, -4 },
              { -26294, 10, -4 },
              { -33111, 10, -4 },
              { -38346, 10, -4 },
              { -1197, 10, -3 },
              { -1348, 10, -3 },
              { -6973, 10, -4 },
              { -43334, 10, -4 },
              { -36708, 10, -4 },
              { -197, 10, -4 },
              { 15339, 10, -4 },
              { -5177, 10, -4 },
              { 23685, 10, -4 },
              { -14588, 10, -4 },
              { -25592, 10, -4 },
              { -3245, 10, -3 },
              { 36586, 10, -4 },
              { -11559, 10, -4 },
              { -26065, 10, -4 },
              { 34247, 10, -4 },
              { -3871, 10, -4 },
              { -48597, 10, -4 },
              { -55493, 10, -4 },
              { -46141, 10, -4 },
              { 264, 10, -3 },
              { -11841, 10, -4 },
              { 14023, 10, -4 },
              { 2054, 10, -3 },
              { 50984, 10, -4 },
              { 35509, 10, -4 },
              { 5396, 10, -3 },
              { -5298, 10, -4 },
              { -19862, 10, -4 },
              { -391, 10, -3 }
            },
            z {
              { -9178, 10, -4 },
              { 1582, 10, -4 },
              { 2645, 10, -4 },
              { 15197, 10, -4 },
              { 17629, 10, -4 },
              { -3667, 10, -4 },
              { 22422, 10, -4 },
              { -1583, 10, -4 },
              { -4425, 10, -4 },
              { -1231, 10, -4 },
              { -8132, 10, -4 },
              { -7284, 10, -4 },
              { -2146, 10, -4 },
              { 7592, 10, -4 },
              { -971, 10, -3 },
              { -16531, 10, -4 },
              { -4942, 10, -4 },
              { -7721, 10, -4 },
              { 13138, 10, -4 },
              { 8043, 10, -4 },
              { -94, 10, -2 },
              { -21377, 10, -4 },
              { -581, 10, -4 },
              { -3038, 10, -4 },
              { -5817, 10, -4 },
              { 19003, 10, -4 },
              { -12331, 10, -4 },
              { 1686, 10, -3 },
              { -3476, 10, -4 },
              { -129, 10, -4 },
              { 17175, 10, -4 },
              { 8699, 10, -4 },
              { -17283, 10, -4 },
              { -2461, 10, -4 },
              { 15327, 10, -4 },
              { 21111, 10, -4 },
              { 19598, 10, -4 },
              { 22667, 10, -4 },
              { -13796, 10, -4 },
              { 2271, 10, -4 },
              { 33296, 10, -4 },
              { 19473, 10, -4 },
              { -1809, 10, -3 },
              { -5424, 10, -4 },
              { -5796, 10, -4 },
              { 14296, 10, -4 },
              { -16857, 10, -4 },
              { -20866, 10, -4 },
              { -4607, 10, -4 },
              { -9583, 10, -4 },
              { 16239, 10, -4 },
              { 17518, 10, -4 },
              { -16155, 10, -4 },
              { -31597, 10, -4 },
              { -2214, 10, -3 },
              { -1222, 10, -4 },
              { -6168, 10, -4 },
              { 15319, 10, -4 },
              { 16387, 10, -4 },
              { 29918, 10, -4 },
              { -11947, 10, -4 },
              { -2077, 10, -4 },
              { 23569, 10, -4 },
              { -1997, 10, -4 },
              { -6666, 10, -4 },
              { 2404, 10, -3 },
              { 8948, 10, -4 },
              { -27391, 10, -4 },
              { -17452, 10, -4 },
              { -10691, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "017ACE5100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1136428, 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 { 46033, 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 {
                  "10290309 65 17695073588490300720",
                  "10305334 12 18048567578100884330",
                  "10439779 11 18339074878617029699",
                  "10930396 42 18268689673059023658",
                  "11049842 53 18044670921175970580",
                  "11456790 92 18044383712607271433",
                  "11578080 2 18267315394307132133",
                  "12107183 9 18192408944373256624",
                  "12160290 23 16895982140845024142",
                  "12422481 6 18125422345755599056",
                  "12549972 3 17968673644026381203",
                  "12788726 201 17616542756987070314",
                  "13140716 1 18264479749466069200",
                  "133893 2 18130802152110632043",
                  "13402501 40 18410014303779165884",
                  "13540713 4 18266470982251644687",
                  "14020679 6 17967800644193675282",
                  "14068700 675 17702946916172415896",
                  "14849402 71 18339086978162927361",
                  "14856354 85 16300341920520078128",
                  "15064986 96 18270958068183215936",
                  "15439362 3 18270681004038243124",
                  "15775530 1 18188504578682880219",
                  "17980427 26 18266436802949409079",
                  "18608769 82 18115043973785710131",
                  "20642791 35 18271804597093343844",
                  "20771845 165 18340205314179083996",
                  "21033648 29 17911505812050362257",
                  "22182313 1 18265066901708019887",
                  "23559900 14 18413388743714454653",
                  "244849 19 18186814577855621443",
                  "3493558 16 17485912056939521513",
                  "376196 1 17843110670122438816",
                  "5081480 168 17914368807216207284",
                  "508180 173 18127142874392323905",
                  "5265222 85 17547018889392320948",
                  "6086070 43 18411984632943152155",
                  "9896288 288 17829601017864480360",
                  "9981440 41 18193546990552431465"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67414, 10, -2 },
                  { 1107, 10, -2 },
                  { 594, 10, -2 },
                  { 186, 10, -2 },
                  { 1096, 10, -2 },
                  { 116, 10, -2 },
                  { -46, 10, -2 },
                  { 446, 10, -2 },
                  { 312, 10, -2 },
                  { -767, 10, -2 },
                  { -259, 10, -2 },
                  { -154, 10, -2 },
                  { -87, 10, -2 },
                  { 253, 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 { 1468099, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 369, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              32,
              41,
              57,
              34,
              14,
              52,
              12,
              31,
              71,
              17,
              69,
              4,
              42,
              35,
              58,
              46,
              54,
              20,
              23,
              47,
              8,
              40,
              64,
              36,
              19,
              11,
              49,
              37,
              5,
              29,
              10,
              51,
              30,
              18,
              33,
              44,
              45,
              38,
              67,
              56,
              65,
              28,
              70,
              55,
              48,
              25,
              2,
              9,
              22,
              43,
              13,
              15,
              59,
              27,
              26,
              21,
              66,
              53,
              16,
              63,
              62,
              24,
              3,
              7,
              68,
              60,
              39,
              6,
              50,
              61
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.87",
          "10 0.03",
          "11 -0.14",
          "12 0.1",
          "13 0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.29",
          "17 -0.15",
          "18 -0.15",
          "2 0.51",
          "21 -0.15",
          "22 0.14",
          "24 -0.15",
          "25 -0.15",
          "28 -0.15",
          "29 -0.15",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "43 0.4",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "50 0.15",
          "53 0.15",
          "56 0.15",
          "57 0.15",
          "6 0.14",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "8 -0.17",
          "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 { 88, 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 {
          "9",
          "1 1 cation",
          "1 1 donor",
          "1 26 hydrophobe",
          "1 33 hydrophobe",
          "5 2 3 4 5 7 rings",
          "5 2 3 6 8 9 rings",
          "6 10 14 15 20 21 23 rings",
          "6 12 17 18 24 25 29 rings",
          "6 20 23 28 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}