PC-Compounds ::= {
  {
    id {
      id cid 54511357
    },
    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 {
        s,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        8,
        10,
        23,
        51,
        23,
        7,
        8,
        9,
        11,
        13,
        17,
        29,
        10,
        12,
        14,
        16,
        30,
        31,
        15,
        18,
        23,
        32,
        19,
        33,
        24,
        25,
        21,
        34,
        20,
        35,
        36,
        37,
        38,
        22,
        39,
        40,
        41,
        42,
        20,
        43,
        44,
        22,
        45,
        46,
        26,
        47,
        27,
        48,
        28,
        49,
        28,
        50,
        29
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 5,
        top 18,
        bottom 23,
        below 32,
        parity any,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 8,
        lbottom 34,
        right 21,
        rtop 22,
        rbottom 45,
        parity any,
        type planar
      },
      planar {
        left 17,
        ltop 5,
        lbottom 39,
        right 22,
        rtop 21,
        rbottom 46,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -38411, 10, -4 },
              { 39634, 10, -4 },
              { 33677, 10, -4 },
              { -40474, 10, -4 },
              { 29327, 10, -4 },
              { 6138, 10, -3 },
              { -53472, 10, -4 },
              { -31324, 10, -4 },
              { -3711, 10, -3 },
              { -54353, 10, -4 },
              { 37943, 10, -4 },
              { -65014, 10, -4 },
              { 36051, 10, -4 },
              { -17415, 10, -4 },
              { -6678, 10, -3 },
              { -3936, 10, -3 },
              { 15829, 10, -4 },
              { 34338, 10, -4 },
              { -7743, 10, -3 },
              { -78285, 10, -4 },
              { -7602, 10, -4 },
              { 6626, 10, -4 },
              { 36647, 10, -4 },
              { 34367, 10, -4 },
              { 44304, 10, -4 },
              { 40934, 10, -4 },
              { 50871, 10, -4 },
              { 49186, 10, -4 },
              { 55915, 10, -4 },
              { -43285, 10, -4 },
              { -2684, 10, -3 },
              { 4855, 10, -3 },
              { -64697, 10, -4 },
              { -13883, 10, -4 },
              { -6753, 10, -3 },
              { -49727, 10, -4 },
              { -36829, 10, -4 },
              { -33034, 10, -4 },
              { 1249, 10, -3 },
              { 24819, 10, -4 },
              { 41999, 10, -4 },
              { 33683, 10, -4 },
              { -86524, 10, -4 },
              { -88051, 10, -4 },
              { -10543, 10, -4 },
              { 9439, 10, -4 },
              { 28117, 10, -4 },
              { 4567, 10, -3 },
              { 39551, 10, -4 },
              { 57257, 10, -4 },
              { 38943, 10, -4 }
            },
            y {
              { -13976, 10, -4 },
              { -46938, 10, -4 },
              { -31078, 10, -4 },
              { 9194, 10, -4 },
              { -12506, 10, -4 },
              { 47106, 10, -4 },
              { 4841, 10, -4 },
              { 551, 10, -4 },
              { 22308, 10, -4 },
              { -8039, 10, -4 },
              { -2417, 10, -3 },
              { 12073, 10, -4 },
              { 19, 10, -4 },
              { 2568, 10, -4 },
              { -14207, 10, -4 },
              { 33199, 10, -4 },
              { -13979, 10, -4 },
              { -30634, 10, -4 },
              { 5959, 10, -4 },
              { -6971, 10, -4 },
              { -7014, 10, -4 },
              { -4399, 10, -4 },
              { -34209, 10, -4 },
              { 7428, 10, -4 },
              { 4819, 10, -4 },
              { 19639, 10, -4 },
              { 17029, 10, -4 },
              { 24439, 10, -4 },
              { 36948, 10, -4 },
              { 24325, 10, -4 },
              { 22773, 10, -4 },
              { -21341, 10, -4 },
              { 22117, 10, -4 },
              { 12772, 10, -4 },
              { -24265, 10, -4 },
              { 33581, 10, -4 },
              { 42988, 10, -4 },
              { 31506, 10, -4 },
              { -24256, 10, -4 },
              { -36049, 10, -4 },
              { -37883, 10, -4 },
              { -23176, 10, -4 },
              { 11351, 10, -4 },
              { -1152, 10, -3 },
              { -17386, 10, -4 },
              { 6026, 10, -4 },
              { 3774, 10, -4 },
              { -771, 10, -4 },
              { 25283, 10, -4 },
              { 20648, 10, -4 },
              { -53133, 10, -4 }
            },
            z {
              { -6517, 10, -4 },
              { -1958, 10, -4 },
              { -17013, 10, -4 },
              { 2859, 10, -4 },
              { 3151, 10, -4 },
              { -4294, 10, -4 },
              { 1596, 10, -4 },
              { -951, 10, -4 },
              { 7994, 10, -4 },
              { -354, 10, -3 },
              { 5684, 10, -4 },
              { 4929, 10, -4 },
              { 1598, 10, -4 },
              { -664, 10, -4 },
              { -5552, 10, -4 },
              { -2382, 10, -4 },
              { 2882, 10, -4 },
              { 18953, 10, -4 },
              { 2938, 10, -4 },
              { -2219, 10, -4 },
              { 1054, 10, -4 },
              { 1185, 10, -4 },
              { -5539, 10, -4 },
              { -101, 10, -2 },
              { 11768, 10, -4 },
              { -11627, 10, -4 },
              { 10239, 10, -4 },
              { -1456, 10, -4 },
              { -3022, 10, -4 },
              { 16837, 10, -4 },
              { 11739, 10, -4 },
              { 5925, 10, -4 },
              { 9018, 10, -4 },
              { -2042, 10, -4 },
              { -9559, 10, -4 },
              { -5826, 10, -4 },
              { 1806, 10, -4 },
              { -11156, 10, -4 },
              { 3991, 10, -4 },
              { 18633, 10, -4 },
              { 21945, 10, -4 },
              { 26955, 10, -4 },
              { 5457, 10, -4 },
              { -3677, 10, -4 },
              { 2526, 10, -4 },
              { 87, 10, -4 },
              { -18209, 10, -4 },
              { 20987, 10, -4 },
              { -20818, 10, -4 },
              { 18263, 10, -4 },
              { -9532, 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 "033FC6FD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 830981, 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 { 40726, 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 {
                  "10050765 1 18337671898023804829",
                  "10411042 1 18049440341299607082",
                  "10554248 39 18129650903902751975",
                  "10595046 47 18412825794124906673",
                  "10673678 19 18266182906094933528",
                  "10721379 63 18340497673325011350",
                  "12107183 9 17836650725613021297",
                  "13248334 5 18409729539912937050",
                  "13533116 47 18335986380767602923",
                  "14118638 360 18413389813303749041",
                  "14394314 77 18411426120540812657",
                  "14461889 52 18188492496628653515",
                  "14565420 104 18336259163215855424",
                  "14849402 71 18334009468204995378",
                  "15001296 14 18334290951345035291",
                  "15276724 80 18411135815057983589",
                  "15685185 35 17903358448406163900",
                  "1577012 14 18201721743962659249",
                  "15890870 6 18266180724600388724",
                  "16993427 108 11670966766226236356",
                  "17844677 252 18266744588911312803",
                  "19427546 62 18336546118455063970",
                  "20157964 124 18335420179402379058",
                  "21315764 268 18336826377781495397",
                  "22149856 69 17846224324297425771",
                  "23081809 10 17989481906214618503",
                  "23523788 1 12397946343977937464",
                  "23559900 14 17915740868968459598",
                  "255183 451 18057050103987618022",
                  "3004659 81 18271244919726251290",
                  "3411729 13 18409728487112744842",
                  "34797466 226 18059866077308272077",
                  "4073 2 18261394511549808587",
                  "4197921 191 18272371962916697681",
                  "44317340 157 18337389344935781117",
                  "5104073 3 18337674105636235667",
                  "5109719 28 18266751366080056161",
                  "513532 50 18272099271037299014",
                  "6057620 51 18267578203672790895",
                  "9831232 110 17986397685567466423",
                  "9849439 229 18197208368832208696",
                  "9962374 69 18339070506325556847"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57397, 10, -2 },
                  { 2132, 10, -2 },
                  { 496, 10, -2 },
                  { 109, 10, -2 },
                  { 2728, 10, -2 },
                  { 8, 10, -2 },
                  { 8, 10, -2 },
                  { -839, 10, -2 },
                  { -11, 10, -2 },
                  { -1206, 10, -2 },
                  { -57, 10, -2 },
                  { -12, 10, -1 },
                  { 44, 10, -2 },
                  { -154, 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 { 1217087, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3217, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              53,
              81,
              9,
              5,
              82,
              48,
              30,
              80,
              42,
              15,
              56,
              68,
              122,
              87,
              57,
              107,
              93,
              4,
              91,
              16,
              121,
              86,
              111,
              36,
              126,
              61,
              3,
              98,
              71,
              103,
              14,
              20,
              37,
              73,
              85,
              106,
              125,
              62,
              18,
              120,
              63,
              40,
              99,
              66,
              2,
              102,
              22,
              26,
              8,
              23,
              72,
              32,
              58,
              46,
              108,
              118,
              10,
              95,
              114,
              51,
              100,
              83,
              54,
              117,
              35,
              44,
              59,
              6,
              129,
              50,
              69,
              113,
              13,
              77,
              55,
              97,
              112,
              43,
              94,
              60,
              76,
              123,
              52,
              31,
              110,
              104,
              88,
              75,
              128,
              33,
              119,
              12,
              21,
              25,
              84,
              109,
              67,
              41,
              70,
              89,
              101,
              39,
              116,
              65,
              115,
              78,
              64,
              127,
              38,
              45,
              92,
              90,
              124,
              29,
              47,
              28,
              27,
              34,
              11,
              24,
              96,
              19,
              17,
              49,
              105,
              7,
              74,
              79
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.08",
          "10 0.04",
          "11 0.43",
          "12 -0.15",
          "13 0.1",
          "14 -0.11",
          "15 -0.15",
          "17 -0.05",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.66",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.07",
          "29 0.48",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "39 0.15",
          "4 -0.18",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.5",
          "6 -0.56",
          "7 0.33",
          "8 0.33",
          "9 0.51"
        }
      },
      {
        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 { 7, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 6 acceptor",
          "3 2 3 23 anion",
          "5 1 4 7 8 10 rings",
          "6 13 24 25 26 27 28 rings",
          "6 7 10 12 15 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}