PC-Compounds ::= {
  {
    id {
      id cid 5351169
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        17,
        24,
        9,
        11,
        32,
        15,
        18,
        42,
        20,
        23,
        6,
        7,
        25,
        26,
        8,
        27,
        28,
        9,
        10,
        12,
        29,
        30,
        14,
        11,
        31,
        13,
        16,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        17,
        39,
        40,
        41,
        19,
        19,
        20,
        43,
        21,
        22,
        44,
        23,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 11,
        lbottom 35,
        right 15,
        rtop 3,
        rbottom 17,
        parity same,
        type planar
      },
      planar {
        left 18,
        ltop 3,
        lbottom 19,
        right 20,
        rtop 4,
        rbottom 21,
        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,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 37219, 10, -4 },
              { -15233, 10, -4 },
              { 16057, 10, -4 },
              { 21824, 10, -4 },
              { -38753, 10, -4 },
              { -42785, 10, -4 },
              { -27176, 10, -4 },
              { -5508, 10, -3 },
              { -28036, 10, -4 },
              { -13668, 10, -4 },
              { -6395, 10, -4 },
              { -58852, 10, -4 },
              { 7311, 10, -4 },
              { -39608, 10, -4 },
              { 17271, 10, -4 },
              { -71279, 10, -4 },
              { 31592, 10, -4 },
              { 28288, 10, -4 },
              { 38201, 10, -4 },
              { 31086, 10, -4 },
              { 44249, 10, -4 },
              { 43433, 10, -4 },
              { 28961, 10, -4 },
              { 51374, 10, -4 },
              { -36239, 10, -4 },
              { -47381, 10, -4 },
              { -34334, 10, -4 },
              { -44814, 10, -4 },
              { -53042, 10, -4 },
              { -63515, 10, -4 },
              { -9727, 10, -4 },
              { -12738, 10, -4 },
              { -50538, 10, -4 },
              { -60685, 10, -4 },
              { 10115, 10, -4 },
              { -36541, 10, -4 },
              { -4641, 10, -3 },
              { -45173, 10, -4 },
              { -79864, 10, -4 },
              { -73788, 10, -4 },
              { -69688, 10, -4 },
              { 733, 10, -3 },
              { 48823, 10, -4 },
              { 53537, 10, -4 },
              { 511, 10, -2 },
              { 24842, 10, -4 },
              { 55142, 10, -4 },
              { 54664, 10, -4 },
              { 55795, 10, -4 }
            },
            y {
              { 28295, 10, -4 },
              { 28407, 10, -4 },
              { -246, 10, -4 },
              { -29716, 10, -4 },
              { 3871, 10, -4 },
              { -6935, 10, -4 },
              { 12329, 10, -4 },
              { -14967, 10, -4 },
              { 23914, 10, -4 },
              { 955, 10, -3 },
              { 19735, 10, -4 },
              { -25431, 10, -4 },
              { 22627, 10, -4 },
              { 31374, 10, -4 },
              { 13456, 10, -4 },
              { -33181, 10, -4 },
              { 15886, 10, -4 },
              { -65, 10, -2 },
              { 4165, 10, -4 },
              { -19563, 10, -4 },
              { -2538, 10, -3 },
              { -38686, 10, -4 },
              { -40547, 10, -4 },
              { 27542, 10, -4 },
              { -908, 10, -4 },
              { 10342, 10, -4 },
              { -1376, 10, -3 },
              { -2237, 10, -4 },
              { -19893, 10, -4 },
              { -814, 10, -3 },
              { 1159, 10, -4 },
              { 3684, 10, -3 },
              { -3243, 10, -3 },
              { -20549, 10, -4 },
              { 33132, 10, -4 },
              { 39238, 10, -4 },
              { 24668, 10, -4 },
              { 36086, 10, -4 },
              { -26492, 10, -4 },
              { -40614, 10, -4 },
              { -38437, 10, -4 },
              { -5269, 10, -4 },
              { 2486, 10, -4 },
              { -19927, 10, -4 },
              { -46181, 10, -4 },
              { -50732, 10, -4 },
              { 37823, 10, -4 },
              { 22729, 10, -4 },
              { 22841, 10, -4 }
            },
            z {
              { -928, 10, -4 },
              { -4051, 10, -4 },
              { 568, 10, -4 },
              { 447, 10, -4 },
              { 9423, 10, -4 },
              { -68, 10, -3 },
              { 5002, 10, -4 },
              { 3671, 10, -4 },
              { -2132, 10, -4 },
              { 7575, 10, -4 },
              { 1825, 10, -4 },
              { -6822, 10, -4 },
              { 954, 10, -4 },
              { -7443, 10, -4 },
              { 4, 10, -2 },
              { -274, 10, -3 },
              { -507, 10, -4 },
              { -152, 10, -4 },
              { -84, 10, -3 },
              { -197, 10, -4 },
              { -928, 10, -4 },
              { -76, 10, -3 },
              { 121, 10, -4 },
              { -1807, 10, -4 },
              { 18981, 10, -4 },
              { 11466, 10, -4 },
              { -2255, 10, -4 },
              { -1039, 10, -3 },
              { 13254, 10, -4 },
              { 5263, 10, -4 },
              { 13142, 10, -4 },
              { -9047, 10, -4 },
              { -8255, 10, -4 },
              { -16465, 10, -4 },
              { 311, 10, -4 },
              { -14418, 10, -4 },
              { -12793, 10, -4 },
              { 723, 10, -4 },
              { -1561, 10, -4 },
              { -10372, 10, -4 },
              { 673, 10, -3 },
              { 857, 10, -4 },
              { -1483, 10, -4 },
              { -153, 10, -3 },
              { -1148, 10, -4 },
              { 459, 10, -4 },
              { -2106, 10, -4 },
              { -1109, 10, -3 },
              { 7055, 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 "0051A70100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 574861, 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 { 5582, 10, -2 }
              },
              {
                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 18410573942587478189",
                  "10074138 170 17405677743388289232",
                  "11136131 41 18334285492721066666",
                  "11315621 136 18408602535444891606",
                  "11405975 8 18268434520808534185",
                  "11963148 33 18265325286572074754",
                  "12107183 9 17982184314065222705",
                  "12555020 224 18048308943417582573",
                  "12969540 37 18263082111663811582",
                  "1361 2 18194403522620778753",
                  "13692114 37 18195800998243122418",
                  "13911852 28 18339921615279219199",
                  "14429380 30 18408888399578154563",
                  "15352361 1 17905611004217468962",
                  "15361156 5 18042144080077427233",
                  "17492 89 18410854322083498459",
                  "19301676 85 17617373984063353495",
                  "20028762 73 18198908209091166044",
                  "20286276 3 18337677395085993509",
                  "20567600 70 18192429659174156314",
                  "20681651 13 18130516257866197465",
                  "21065198 57 18265616468143063288",
                  "21197605 99 18340486772408201626",
                  "221490 88 18264215720857667448",
                  "22393880 68 17823695274576353553",
                  "23379529 103 17909557151196992694",
                  "23559900 14 18193832652911720104",
                  "24893989 43 17053309572348819423",
                  "25222932 49 18201156667045762029",
                  "314194 84 18267875050405636091",
                  "3246872 21 17981882253152246639",
                  "3421961 26 18194964042150529936",
                  "3472631 163 10737272555643185307",
                  "44062 13 18192150395904791941",
                  "444735 86 18334568062413180203",
                  "463206 1 17758684351565981050",
                  "5104073 3 18202002075560659393",
                  "7970288 3 17833831573605403154",
                  "9709674 26 18260839158923736608"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4731, 10, -1 },
                  { 1445, 10, -2 },
                  { 582, 10, -2 },
                  { 74, 10, -2 },
                  { 1698, 10, -2 },
                  { 375, 10, -2 },
                  { 3, 10, -2 },
                  { 1213, 10, -2 },
                  { -145, 10, -2 },
                  { -207, 10, -2 },
                  { -8, 10, -1 },
                  { 5, 10, -1 },
                  { -8, 10, -2 },
                  { -34, 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 { 1011596, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2653, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              38,
              52,
              35,
              54,
              50,
              31,
              49,
              8,
              47,
              43,
              44,
              25,
              32,
              45,
              58,
              57,
              62,
              7,
              55,
              14,
              42,
              23,
              19,
              51,
              60,
              46,
              13,
              9,
              33,
              56,
              63,
              12,
              5,
              30,
              48,
              15,
              26,
              34,
              37,
              24,
              11,
              17,
              53,
              27,
              10,
              18,
              59,
              36,
              39,
              6,
              1,
              41,
              40,
              29,
              4,
              21,
              61,
              28,
              3,
              20,
              16,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.36",
          "10 -0.15",
          "11 -0.2",
          "13 -0.11",
          "14 0.18",
          "15 0.1",
          "17 0.08",
          "18 0.1",
          "19 -0.15",
          "2 0.03",
          "20 0.17",
          "21 -0.15",
          "22 -0.14",
          "23 0.38",
          "24 0.28",
          "3 -0.6",
          "31 0.15",
          "32 0.27",
          "35 0.15",
          "4 -0.62",
          "42 0.4",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.06",
          "5 0.18",
          "7 -0.18",
          "9 -0.33"
        }
      },
      {
        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 { 6, 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 {
          "11",
          "1 1 acceptor",
          "1 16 hydrophobe",
          "1 2 cation",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "4 5 6 8 12 hydrophobe",
          "5 2 7 9 10 11 rings",
          "5 3 15 17 18 19 rings",
          "5 4 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}