PC-Compounds ::= {
  {
    id {
      id cid 54686104
    },
    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
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        12,
        45,
        10,
        4,
        7,
        10,
        5,
        26,
        27,
        6,
        28,
        29,
        8,
        30,
        31,
        11,
        15,
        14,
        32,
        33,
        10,
        12,
        13,
        12,
        16,
        17,
        34,
        35,
        19,
        36,
        37,
        18,
        38,
        20,
        39,
        21,
        22,
        20,
        40,
        41,
        42,
        43,
        44,
        23,
        46,
        24,
        47,
        25,
        48,
        25,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 11165, 10, -4 },
              { -6548, 10, -4 },
              { 14025, 10, -4 },
              { 15499, 10, -4 },
              { 12073, 10, -4 },
              { -2286, 10, -4 },
              { 24247, 10, -4 },
              { -5187, 10, -4 },
              { 1524, 10, -4 },
              { 2566, 10, -4 },
              { 22924, 10, -4 },
              { 11195, 10, -4 },
              { -10982, 10, -4 },
              { -19323, 10, -4 },
              { 35534, 10, -4 },
              { 32754, 10, -4 },
              { -23105, 10, -4 },
              { 45267, 10, -4 },
              { -22024, 10, -4 },
              { 43843, 10, -4 },
              { -2517, 10, -3 },
              { -32313, 10, -4 },
              { -36443, 10, -4 },
              { -43585, 10, -4 },
              { -4565, 10, -3 },
              { 25584, 10, -4 },
              { 8829, 10, -4 },
              { 13378, 10, -4 },
              { 18936, 10, -4 },
              { -9368, 10, -4 },
              { -3926, 10, -4 },
              { -3714, 10, -4 },
              { 2067, 10, -4 },
              { -12447, 10, -4 },
              { -10151, 10, -4 },
              { -26632, 10, -4 },
              { -2098, 10, -3 },
              { 37261, 10, -4 },
              { 31984, 10, -4 },
              { 53909, 10, -4 },
              { -15151, 10, -4 },
              { -20809, 10, -4 },
              { -32253, 10, -4 },
              { 51351, 10, -4 },
              { 2886, 10, -4 },
              { -18099, 10, -4 },
              { -30962, 10, -4 },
              { -38055, 10, -4 },
              { -50772, 10, -4 },
              { -54431, 10, -4 }
            },
            y {
              { -32734, 10, -4 },
              { -1057, 10, -4 },
              { 3454, 10, -4 },
              { 15962, 10, -4 },
              { 28218, 10, -4 },
              { 27846, 10, -4 },
              { -354, 10, -4 },
              { 39972, 10, -4 },
              { -17164, 10, -4 },
              { -4248, 10, -4 },
              { -12361, 10, -4 },
              { -20911, 10, -4 },
              { -25038, 10, -4 },
              { 39955, 10, -4 },
              { 7771, 10, -4 },
              { -15691, 10, -4 },
              { -19139, 10, -4 },
              { 4197, 10, -4 },
              { 51607, 10, -4 },
              { -7499, 10, -4 },
              { -20902, 10, -4 },
              { -11891, 10, -4 },
              { -15416, 10, -4 },
              { -6406, 10, -4 },
              { -8169, 10, -4 },
              { 16646, 10, -4 },
              { 15786, 10, -4 },
              { 37179, 10, -4 },
              { 29285, 10, -4 },
              { 27604, 10, -4 },
              { 18805, 10, -4 },
              { 49167, 10, -4 },
              { 40224, 10, -4 },
              { -25641, 10, -4 },
              { -35549, 10, -4 },
              { 40194, 10, -4 },
              { 30591, 10, -4 },
              { 17017, 10, -4 },
              { -2481, 10, -3 },
              { 10584, 10, -4 },
              { 51427, 10, -4 },
              { 61164, 10, -4 },
              { 51092, 10, -4 },
              { -10305, 10, -4 },
              { -37518, 10, -4 },
              { -2655, 10, -3 },
              { -10536, 10, -4 },
              { -16795, 10, -4 },
              { -789, 10, -4 },
              { -3904, 10, -4 }
            },
            z {
              { 9032, 10, -4 },
              { -21765, 10, -4 },
              { -12055, 10, -4 },
              { -19485, 10, -4 },
              { -11069, 10, -4 },
              { -5728, 10, -4 },
              { -2781, 10, -4 },
              { 3153, 10, -4 },
              { -6586, 10, -4 },
              { -14096, 10, -4 },
              { 443, 10, -3 },
              { 1921, 10, -4 },
              { -9537, 10, -4 },
              { 9012, 10, -4 },
              { -568, 10, -4 },
              { 13943, 10, -4 },
              { -2956, 10, -4 },
              { 8754, 10, -4 },
              { 18407, 10, -4 },
              { 16058, 10, -4 },
              { 10726, 10, -4 },
              { -10522, 10, -4 },
              { 16842, 10, -4 },
              { -4407, 10, -4 },
              { 9276, 10, -4 },
              { -23712, 10, -4 },
              { -28193, 10, -4 },
              { -17261, 10, -4 },
              { -2613, 10, -4 },
              { -14093, 10, -4 },
              { 235, 10, -4 },
              { -2645, 10, -4 },
              { 11382, 10, -4 },
              { -20411, 10, -4 },
              { -6556, 10, -4 },
              { 841, 10, -4 },
              { 14474, 10, -4 },
              { -5974, 10, -4 },
              { 19825, 10, -4 },
              { 10316, 10, -4 },
              { 26923, 10, -4 },
              { 13211, 10, -4 },
              { 22265, 10, -4 },
              { 23386, 10, -4 },
              { 7462, 10, -4 },
              { 1674, 10, -3 },
              { -21216, 10, -4 },
              { 27494, 10, -4 },
              { -10302, 10, -4 },
              { 14036, 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 "0342719800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 577536, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35543, 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 {
                  "1100329 8 18047472519895237908",
                  "12633257 1 18041288754852705259",
                  "12788726 201 18339375157504524332",
                  "13140716 1 17970626517984249359",
                  "13583140 156 17830177162184742179",
                  "13965767 371 17769404663288409955",
                  "14790565 3 17100878817663831788",
                  "14955137 171 18264501744015314554",
                  "15238133 3 18187372012733281247",
                  "15338160 23 18340193087060794152",
                  "15475509 84 18260554433115679505",
                  "17974551 9 17533786167470722755",
                  "17980427 23 17701814616848575007",
                  "19734167 9 17910965638281754417",
                  "20600515 1 17916315020032577800",
                  "20739085 24 18040435499506566926",
                  "21041028 32 18334568028121753486",
                  "21344244 78 18410007771424130587",
                  "3052486 1 18265070058208549364",
                  "345986 75 18188469337985184050",
                  "35225 105 17843385298736774009",
                  "392239 28 18122602089460526368",
                  "5282274 181 17690283707389728672",
                  "563151 40 17830758469134478106",
                  "56638632 10 17622141882307136848",
                  "653340 110 18126852595070734577",
                  "7226269 152 17906189686663320964",
                  "84936 182 17471574798885721012"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 49777, 10, -2 },
                  { 753, 10, -2 },
                  { 542, 10, -2 },
                  { 184, 10, -2 },
                  { 4, 10, -1 },
                  { 931, 10, -2 },
                  { 13, 10, -2 },
                  { -298, 10, -2 },
                  { -37, 10, -1 },
                  { 379, 10, -2 },
                  { -239, 10, -2 },
                  { 2, 10, -2 },
                  { 4, 10, -1 },
                  { -175, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1058101, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2763, 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 {
              2,
              16,
              1,
              78,
              44,
              98,
              93,
              70,
              86,
              68,
              56,
              92,
              9,
              96,
              26,
              60,
              66,
              95,
              94,
              40,
              52,
              64,
              71,
              36,
              38,
              58,
              88,
              65,
              14,
              30,
              34,
              82,
              8,
              76,
              63,
              47,
              74,
              85,
              29,
              77,
              3,
              22,
              37,
              89,
              33,
              55,
              35,
              53,
              73,
              69,
              25,
              81,
              15,
              57,
              97,
              54,
              83,
              4,
              75,
              23,
              5,
              32,
              45,
              46,
              41,
              80,
              13,
              12,
              31,
              61,
              84,
              21,
              59,
              28,
              91,
              7,
              11,
              20,
              17,
              51,
              24,
              18,
              10,
              48,
              67,
              43,
              62,
              39,
              72,
              49,
              6,
              50,
              79,
              87,
              19,
              27,
              90,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.53",
          "10 0.62",
          "11 0.03",
          "12 0.05",
          "13 0.28",
          "15 -0.15",
          "16 -0.15",
          "17 -0.14",
          "18 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.48",
          "38 0.15",
          "39 0.15",
          "4 0.3",
          "40 0.15",
          "44 0.15",
          "45 0.45",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "50 0.15",
          "7 0.12",
          "9 -0.12"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "7",
          "1 1 donor",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "4 5 6 8 14 hydrophobe",
          "6 17 21 22 23 24 25 rings",
          "6 3 7 9 10 11 12 rings",
          "6 7 11 15 16 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}