PC-Compounds ::= {
  {
    id {
      id cid 51030832
    },
    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
      },
      element {
        n,
        n,
        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,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        9,
        16,
        33,
        9,
        14,
        10,
        14,
        20,
        30,
        25,
        28,
        27,
        50,
        51,
        8,
        9,
        10,
        11,
        12,
        13,
        18,
        19,
        15,
        32,
        15,
        34,
        17,
        37,
        20,
        35,
        36,
        23,
        25,
        21,
        38,
        22,
        39,
        26,
        24,
        40,
        24,
        41,
        27,
        42,
        43,
        44,
        29,
        45,
        28,
        46,
        31,
        47,
        31,
        48,
        49
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 8615, 10, -4 },
              { -14549, 10, -4 },
              { -26526, 10, -4 },
              { 2933, 10, -3 },
              { -61561, 10, -4 },
              { -52846, 10, -4 },
              { -2544, 10, -4 },
              { 9551, 10, -4 },
              { -3091, 10, -4 },
              { -14897, 10, -4 },
              { 22801, 10, -4 },
              { 94, 10, -2 },
              { -14754, 10, -4 },
              { -25721, 10, -4 },
              { -2769, 10, -4 },
              { 8751, 10, -4 },
              { -38208, 10, -4 },
              { 29243, 10, -4 },
              { 29073, 10, -4 },
              { 22673, 10, -4 },
              { 41958, 10, -4 },
              { 41787, 10, -4 },
              { -39272, 10, -4 },
              { 4823, 10, -3 },
              { -49545, 10, -4 },
              { 27912, 10, -4 },
              { -51468, 10, -4 },
              { -62211, 10, -4 },
              { 40813, 10, -4 },
              { 41844, 10, -4 },
              { 47981, 10, -4 },
              { 18596, 10, -4 },
              { 14694, 10, -4 },
              { -24144, 10, -4 },
              { 2091, 10, -4 },
              { 5151, 10, -4 },
              { -298, 10, -3 },
              { 24488, 10, -4 },
              { 24189, 10, -4 },
              { 46965, 10, -4 },
              { 46663, 10, -4 },
              { -30721, 10, -4 },
              { 58118, 10, -4 },
              { -49492, 10, -4 },
              { 2224, 10, -3 },
              { -71987, 10, -4 },
              { 45278, 10, -4 },
              { 4701, 10, -3 },
              { 58055, 10, -4 },
              { -61781, 10, -4 },
              { -44908, 10, -4 }
            },
            y {
              { 4187, 10, -4 },
              { 3371, 10, -4 },
              { -1747, 10, -3 },
              { 26048, 10, -4 },
              { 343, 10, -3 },
              { 35767, 10, -4 },
              { -17549, 10, -4 },
              { -24695, 10, -4 },
              { -3683, 10, -4 },
              { -24204, 10, -4 },
              { -18744, 10, -4 },
              { -38565, 10, -4 },
              { -38089, 10, -4 },
              { -405, 10, -3 },
              { -45266, 10, -4 },
              { 18156, 10, -4 },
              { 3092, 10, -4 },
              { -14942, 10, -4 },
              { -16832, 10, -4 },
              { 2369, 10, -3 },
              { -923, 10, -3 },
              { -11121, 10, -4 },
              { 16039, 10, -4 },
              { -7319, 10, -4 },
              { -2715, 10, -4 },
              { 2606, 10, -3 },
              { 22688, 10, -4 },
              { 16006, 10, -4 },
              { 31179, 10, -4 },
              { 31023, 10, -4 },
              { 33736, 10, -4 },
              { -4436, 10, -3 },
              { 1496, 10, -4 },
              { -43571, 10, -4 },
              { 23746, 10, -4 },
              { 19832, 10, -4 },
              { -56092, 10, -4 },
              { -16343, 10, -4 },
              { -19732, 10, -4 },
              { -6246, 10, -4 },
              { -9612, 10, -4 },
              { 21065, 10, -4 },
              { -2849, 10, -4 },
              { -1275, 10, -3 },
              { 24025, 10, -4 },
              { 20666, 10, -4 },
              { 33161, 10, -4 },
              { 32831, 10, -4 },
              { 37716, 10, -4 },
              { 40473, 10, -4 },
              { 40509, 10, -4 }
            },
            z {
              { 1392, 10, -4 },
              { 1192, 10, -4 },
              { -513, 10, -4 },
              { -11883, 10, -4 },
              { 7315, 10, -4 },
              { -8185, 10, -4 },
              { -384, 10, -4 },
              { -879, 10, -4 },
              { 702, 10, -4 },
              { -977, 10, -4 },
              { -314, 10, -4 },
              { -197, 10, -3 },
              { -2068, 10, -4 },
              { 547, 10, -4 },
              { -2565, 10, -4 },
              { -1629, 10, -4 },
              { 1064, 10, -4 },
              { -12088, 10, -4 },
              { 11996, 10, -4 },
              { -355, 10, -4 },
              { -11551, 10, -4 },
              { 12535, 10, -4 },
              { -3895, 10, -4 },
              { 761, 10, -4 },
              { 6519, 10, -4 },
              { 12252, 10, -4 },
              { -3257, 10, -4 },
              { 2392, 10, -4 },
              { 13082, 10, -4 },
              { -10681, 10, -4 },
              { 1443, 10, -4 },
              { -2371, 10, -4 },
              { 9032, 10, -4 },
              { -2551, 10, -4 },
              { 5066, 10, -4 },
              { -11857, 10, -4 },
              { -3417, 10, -4 },
              { -21766, 10, -4 },
              { 2127, 10, -3 },
              { -20714, 10, -4 },
              { 22121, 10, -4 },
              { -8368, 10, -4 },
              { 1182, 10, -4 },
              { 10675, 10, -4 },
              { 21272, 10, -4 },
              { 3177, 10, -4 },
              { 22779, 10, -4 },
              { -20048, 10, -4 },
              { 185, 10, -3 },
              { -7652, 10, -4 },
              { -12281, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030AAB3000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1275415, 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 { 61073, 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 {
                  "10411042 1 17546447774078192047",
                  "10439779 11 17833542402036573393",
                  "10675989 125 18341334374997077808",
                  "1100329 8 18411981373505806722",
                  "11513181 2 18058452191529027518",
                  "1200032 147 16661793122851794236",
                  "12107183 9 18335968862192219096",
                  "12422481 6 17968079924431832964",
                  "13140716 1 18410008874861635418",
                  "13944108 23 17976543814555397973",
                  "14020679 6 17821446859144417274",
                  "14117953 113 18194959643951031734",
                  "14178342 30 17906160008438674816",
                  "14790565 3 18410578392041085037",
                  "15081414 286 18053670179035667055",
                  "15082195 135 18195224656639506173",
                  "15230672 131 18336830888230411708",
                  "15439362 3 18411701011089363736",
                  "15664445 248 18056210067959810702",
                  "15927050 60 18268710678910806550",
                  "1601671 61 18264770965238917363",
                  "20642791 178 18261955267032760968",
                  "20642791 35 18410015446925949864",
                  "20691752 17 17386836387342802994",
                  "20715895 44 18412538782645285816",
                  "20764821 26 18189309364958768260",
                  "20905425 154 17837216240078928734",
                  "21033648 144 18114173164475522015",
                  "22393880 68 18198072576196504956",
                  "23558518 356 18118682368634929722",
                  "23559900 14 18202571670419551718",
                  "3178227 256 18337682909776230610",
                  "338550 245 18262238949280303148",
                  "3411729 13 18336545014664221760",
                  "350125 39 18409169870428189597",
                  "508706 21 17980490271499183574",
                  "5104073 3 18335710451147378353",
                  "5109719 28 18339653248331303481",
                  "653340 110 17908697681053659008",
                  "9981440 41 18336828688769326121"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60808, 10, -2 },
                  { 1237, 10, -2 },
                  { 57, 10, -1 },
                  { 104, 10, -2 },
                  { 1358, 10, -2 },
                  { 141, 10, -2 },
                  { 5, 10, -2 },
                  { -1239, 10, -2 },
                  { 71, 10, -2 },
                  { -23, 10, -1 },
                  { -57, 10, -2 },
                  { -103, 10, -2 },
                  { -33, 10, -2 },
                  { 57, 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 { 1368103, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3126, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              34,
              42,
              32,
              26,
              41,
              30,
              36,
              7,
              21,
              38,
              17,
              3,
              4,
              35,
              39,
              28,
              18,
              19,
              12,
              40,
              27,
              2,
              16,
              43,
              25,
              13,
              24,
              10,
              14,
              37,
              29,
              11,
              8,
              9,
              5,
              31,
              22,
              15,
              20,
              23,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.87",
          "10 0.31",
          "12 -0.15",
          "13 -0.15",
          "14 0.62",
          "15 -0.15",
          "16 0.51",
          "18 -0.15",
          "19 -0.15",
          "2 -0.62",
          "20 0.17",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.16",
          "26 -0.15",
          "27 0.1",
          "28 0.16",
          "29 -0.15",
          "3 -0.62",
          "30 0.16",
          "31 -0.15",
          "32 0.15",
          "33 0.4",
          "34 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.4",
          "51 0.4",
          "6 -0.9",
          "9 0.41"
        }
      },
      {
        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 { 5, 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 1 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "3 1 2 9 cation",
          "3 2 3 14 cation",
          "6 11 18 19 21 22 24 rings",
          "6 2 3 7 9 10 14 rings",
          "6 4 20 26 29 30 31 rings",
          "6 5 17 23 25 27 28 rings",
          "6 7 8 10 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 3
    }
  }
}