PC-Compounds ::= {
  {
    id {
      id cid 46252947
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        11,
        19,
        19,
        15,
        29,
        45,
        29,
        8,
        9,
        12,
        14,
        15,
        19,
        10,
        13,
        17,
        18,
        11,
        30,
        15,
        16,
        31,
        16,
        32,
        23,
        24,
        33,
        21,
        34,
        22,
        35,
        21,
        22,
        28,
        36,
        37,
        25,
        38,
        26,
        39,
        27,
        29,
        27,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 8,
        lbottom 30,
        right 11,
        rtop 1,
        rbottom 15,
        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
        },
        conformers {
          {
            x {
              { 7, 10, -4 },
              { -25368, 10, -4 },
              { -6531, 10, -4 },
              { -64726, 10, -4 },
              { -77224, 10, -4 },
              { 39494, 10, -4 },
              { -17829, 10, -4 },
              { 27425, 10, -4 },
              { 42495, 10, -4 },
              { 15883, 10, -4 },
              { 416, 10, -3 },
              { 48596, 10, -4 },
              { 28842, 10, -4 },
              { -2995, 10, -3 },
              { -7075, 10, -4 },
              { 42236, 10, -4 },
              { 52451, 10, -4 },
              { 3553, 10, -3 },
              { -1587, 10, -3 },
              { 48477, 10, -4 },
              { 55444, 10, -4 },
              { 38521, 10, -4 },
              { -41953, 10, -4 },
              { -29724, 10, -4 },
              { -5373, 10, -3 },
              { -41501, 10, -4 },
              { -53504, 10, -4 },
              { 51675, 10, -4 },
              { -6625, 10, -3 },
              { 17541, 10, -4 },
              { 58799, 10, -4 },
              { 21132, 10, -4 },
              { 4676, 10, -3 },
              { 57951, 10, -4 },
              { 27866, 10, -4 },
              { 63226, 10, -4 },
              { 33064, 10, -4 },
              { -41827, 10, -4 },
              { -20463, 10, -4 },
              { -41326, 10, -4 },
              { -62569, 10, -4 },
              { 59484, 10, -4 },
              { 4283, 10, -3 },
              { 55155, 10, -4 },
              { -73225, 10, -4 }
            },
            y {
              { 20318, 10, -4 },
              { 17397, 10, -4 },
              { -7292, 10, -4 },
              { 1512, 10, -3 },
              { -3856, 10, -4 },
              { 12764, 10, -4 },
              { 3068, 10, -4 },
              { 1818, 10, -3 },
              { -828, 10, -4 },
              { 9439, 10, -4 },
              { 9668, 10, -4 },
              { 22799, 10, -4 },
              { 31879, 10, -4 },
              { -4466, 10, -4 },
              { 593, 10, -4 },
              { 34802, 10, -4 },
              { -6636, 10, -4 },
              { -8571, 10, -4 },
              { 12934, 10, -4 },
              { -27929, 10, -4 },
              { -20185, 10, -4 },
              { -22121, 10, -4 },
              { 2103, 10, -4 },
              { -18361, 10, -4 },
              { -5221, 10, -4 },
              { -25686, 10, -4 },
              { -19116, 10, -4 },
              { -42415, 10, -4 },
              { 1619, 10, -4 },
              { 2038, 10, -4 },
              { 20712, 10, -4 },
              { 39043, 10, -4 },
              { 44583, 10, -4 },
              { -773, 10, -4 },
              { -4221, 10, -4 },
              { -24594, 10, -4 },
              { -28035, 10, -4 },
              { 12918, 10, -4 },
              { -23618, 10, -4 },
              { -36503, 10, -4 },
              { -25005, 10, -4 },
              { -43765, 10, -4 },
              { -48116, 10, -4 },
              { -46708, 10, -4 },
              { 19637, 10, -4 }
            },
            z {
              { 10691, 10, -4 },
              { 26132, 10, -4 },
              { -14697, 10, -4 },
              { -6076, 10, -4 },
              { -6714, 10, -4 },
              { -2007, 10, -4 },
              { 3348, 10, -4 },
              { -5586, 10, -4 },
              { -579, 10, -4 },
              { -8396, 10, -4 },
              { -203, 10, -3 },
              { 65, 10, -4 },
              { -5793, 10, -4 },
              { 1814, 10, -4 },
              { -5336, 10, -4 },
              { -2216, 10, -4 },
              { -8436, 10, -4 },
              { 8701, 10, -4 },
              { 13072, 10, -4 },
              { 2268, 10, -4 },
              { -7011, 10, -4 },
              { 10125, 10, -4 },
              { -898, 10, -4 },
              { 3028, 10, -4 },
              { -2394, 10, -4 },
              { 1528, 10, -4 },
              { -118, 10, -3 },
              { 3789, 10, -4 },
              { -5213, 10, -4 },
              { -16203, 10, -4 },
              { 3024, 10, -4 },
              { -8283, 10, -4 },
              { -1391, 10, -4 },
              { -15759, 10, -4 },
              { 15068, 10, -4 },
              { -13184, 10, -4 },
              { 1743, 10, -3 },
              { -1985, 10, -4 },
              { 5209, 10, -4 },
              { 249, 10, -3 },
              { -2306, 10, -4 },
              { 11339, 10, -4 },
              { 6829, 10, -4 },
              { -5668, 10, -4 },
              { -7977, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C1C39300000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1132087, 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 { 50805, 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 {
                  "10554248 39 18335971048214086829",
                  "10622 236 18201423822723541615",
                  "10835480 77 18337387270424924517",
                  "10906281 52 17774461438077439009",
                  "11135609 187 18117848926664239220",
                  "117089 54 17912940387589840894",
                  "11719270 70 17775847904728230935",
                  "11756154 67 18123191200102315654",
                  "11796584 16 18412266172507662079",
                  "12107183 9 18124323709193310545",
                  "12166972 35 18342455911290708225",
                  "12788726 201 17631747052804737985",
                  "13533116 47 18412825798071759936",
                  "1361 2 18408322185876538026",
                  "1361 4 18265051521752691795",
                  "13782708 43 18341045337658787319",
                  "13785724 45 18197222451702794638",
                  "15001296 14 18261386775828294811",
                  "15183329 4 18333729113856019885",
                  "15250474 111 18343309162626228602",
                  "15475509 8 16515969147107293149",
                  "15685185 35 10445914085637600818",
                  "15927050 60 18124033700828992390",
                  "17349148 13 18059860540868560917",
                  "17492 89 18411419497235985666",
                  "19246450 95 17476937757113493696",
                  "19319366 153 18054788657571494132",
                  "19958102 18 18260541221869896583",
                  "20028762 73 18272651204147327014",
                  "20511986 3 18200586037553931156",
                  "21279426 13 18407758145032604143",
                  "21344244 78 18200861917027214264",
                  "21703447 108 18342734139889536312",
                  "21814621 53 17967536779289727017",
                  "23559900 14 18410568509400490881",
                  "23569943 247 16879331343302637075",
                  "239999 70 18340774831817157958",
                  "25222932 49 17769938196789593102",
                  "255183 451 18270124492567651862",
                  "3004659 81 18408321094479434802",
                  "3383291 50 16174240654343852282",
                  "3421961 26 18409445882823119590",
                  "3633792 109 18409164398702963193",
                  "404807 14 17903638484336299283",
                  "4073 2 18042126633719538219",
                  "4144715 1 17823143483533743961",
                  "4149490 64 18187644772947250075",
                  "4874694 18 18263914609126858075",
                  "5104073 3 17988373623419638489",
                  "56633871 153 17908996409099121042",
                  "6695519 79 17619090746440775720",
                  "70251023 43 18261955146573593560",
                  "77296 10 18335423482570112573",
                  "7970288 3 18193275187990634498"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57694, 10, -2 },
                  { 1721, 10, -2 },
                  { 404, 10, -2 },
                  { 127, 10, -2 },
                  { 1689, 10, -2 },
                  { 117, 10, -2 },
                  { 7, 10, -1 },
                  { 758, 10, -2 },
                  { -343, 10, -2 },
                  { -728, 10, -2 },
                  { 52, 10, -2 },
                  { 56, 10, -2 },
                  { -52, 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 { 1250409, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3182, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              12,
              4,
              23,
              13,
              1,
              11,
              15,
              24,
              25,
              17,
              21,
              22,
              20,
              7,
              14,
              18,
              8,
              10,
              26,
              16,
              6,
              19,
              9,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.24",
          "10 -0.11",
          "11 0.12",
          "12 -0.3",
          "13 -0.15",
          "14 0.12",
          "15 0.62",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.58",
          "2 -0.38",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.09",
          "26 -0.15",
          "27 -0.15",
          "28 0.14",
          "29 0.63",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "45 0.5",
          "5 -0.57",
          "6 0.33",
          "7 -0.24",
          "8 -0.2",
          "9 -0.02"
        }
      },
      {
        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 { 44, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "3 4 5 29 anion",
          "5 1 7 11 15 19 rings",
          "5 6 8 12 13 16 rings",
          "6 14 23 24 25 26 27 rings",
          "6 9 17 18 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}