PC-Compounds ::= {
  {
    id {
      id cid 6365495
    },
    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,
        52,
        53,
        54,
        55
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        2,
        3,
        4,
        17,
        23,
        6,
        7,
        24,
        25,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        16,
        42,
        43,
        17,
        18,
        19,
        44,
        45,
        20,
        21,
        46,
        47,
        48,
        49,
        22,
        50,
        22,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 40183, 10, -4 },
              { 41997, 10, -4 },
              { 25983, 10, -4 },
              { 48658, 10, -4 },
              { -23849, 10, -4 },
              { -36337, 10, -4 },
              { -10513, 10, -4 },
              { -49225, 10, -4 },
              { 2022, 10, -4 },
              { -6153, 10, -3 },
              { 15084, 10, -4 },
              { -74453, 10, -4 },
              { 27486, 10, -4 },
              { -86707, 10, -4 },
              { 40479, 10, -4 },
              { -99638, 10, -4 },
              { 46899, 10, -4 },
              { 46058, 10, -4 },
              { -111527, 10, -4 },
              { 58896, 10, -4 },
              { 58056, 10, -4 },
              { 64475, 10, -4 },
              { 37503, 10, -4 },
              { -23311, 10, -4 },
              { -25003, 10, -4 },
              { -3731, 10, -3 },
              { -34967, 10, -4 },
              { -9598, 10, -4 },
              { -10838, 10, -4 },
              { -4805, 10, -3 },
              { -50871, 10, -4 },
              { 2209, 10, -4 },
              { 1373, 10, -4 },
              { -59912, 10, -4 },
              { -62663, 10, -4 },
              { 14854, 10, -4 },
              { 15429, 10, -4 },
              { -7317, 10, -3 },
              { -76251, 10, -4 },
              { 27051, 10, -4 },
              { 27183, 10, -4 },
              { -84952, 10, -4 },
              { -87872, 10, -4 },
              { -98632, 10, -4 },
              { -101494, 10, -4 },
              { 4116, 10, -3 },
              { -11298, 10, -3 },
              { -110104, 10, -4 },
              { -120672, 10, -4 },
              { 64169, 10, -4 },
              { 62398, 10, -4 },
              { 73819, 10, -4 },
              { 39507, 10, -4 },
              { 42863, 10, -4 },
              { 26744, 10, -4 }
            },
            y {
              { -16429, 10, -4 },
              { -22912, 10, -4 },
              { -14786, 10, -4 },
              { -23991, 10, -4 },
              { 4923, 10, -4 },
              { 7168, 10, -4 },
              { 8934, 10, -4 },
              { 2118, 10, -4 },
              { 6066, 10, -4 },
              { 3699, 10, -4 },
              { 97, 10, -2 },
              { -1179, 10, -4 },
              { 6879, 10, -4 },
              { -218, 10, -4 },
              { 9605, 10, -4 },
              { -4829, 10, -4 },
              { -322, 10, -4 },
              { 2236, 10, -3 },
              { -359, 10, -3 },
              { 2508, 10, -4 },
              { 25187, 10, -4 },
              { 15262, 10, -4 },
              { -36153, 10, -4 },
              { -5708, 10, -4 },
              { 10416, 10, -4 },
              { 17866, 10, -4 },
              { 2069, 10, -4 },
              { 3695, 10, -4 },
              { 19647, 10, -4 },
              { -847, 10, -3 },
              { 7546, 10, -4 },
              { -4601, 10, -4 },
              { 11583, 10, -4 },
              { -1888, 10, -4 },
              { 14249, 10, -4 },
              { 20474, 10, -4 },
              { 4988, 10, -4 },
              { -11606, 10, -4 },
              { 4688, 10, -4 },
              { 13328, 10, -4 },
              { -3217, 10, -4 },
              { -6242, 10, -4 },
              { 10173, 10, -4 },
              { -1526, 10, -3 },
              { 1176, 10, -4 },
              { 30205, 10, -4 },
              { 6795, 10, -4 },
              { -9726, 10, -4 },
              { -6938, 10, -4 },
              { -4985, 10, -4 },
              { 3512, 10, -3 },
              { 17468, 10, -4 },
              { -38641, 10, -4 },
              { -43199, 10, -4 },
              { -36871, 10, -4 }
            },
            z {
              { -5007, 10, -4 },
              { 9933, 10, -4 },
              { -7668, 10, -4 },
              { -14104, 10, -4 },
              { 7557, 10, -4 },
              { -1039, 10, -4 },
              { 1128, 10, -4 },
              { 5489, 10, -4 },
              { 9456, 10, -4 },
              { -352, 10, -3 },
              { 2317, 10, -4 },
              { 3111, 10, -4 },
              { 10893, 10, -4 },
              { -6022, 10, -4 },
              { 3712, 10, -4 },
              { 711, 10, -4 },
              { -3693, 10, -4 },
              { 4586, 10, -4 },
              { -8695, 10, -4 },
              { -10224, 10, -4 },
              { -1943, 10, -4 },
              { -9347, 10, -4 },
              { 1237, 10, -3 },
              { 10226, 10, -4 },
              { 16985, 10, -4 },
              { -3246, 10, -4 },
              { -10656, 10, -4 },
              { -8472, 10, -4 },
              { -1221, 10, -4 },
              { 8104, 10, -4 },
              { 14877, 10, -4 },
              { 12008, 10, -4 },
              { 18913, 10, -4 },
              { -1282, 10, -3 },
              { -6298, 10, -4 },
              { 152, 10, -4 },
              { -7523, 10, -4 },
              { 6272, 10, -4 },
              { 12204, 10, -4 },
              { 19789, 10, -4 },
              { 15087, 10, -4 },
              { -15022, 10, -4 },
              { -9349, 10, -4 },
              { 3924, 10, -4 },
              { 9691, 10, -4 },
              { 10295, 10, -4 },
              { -11837, 10, -4 },
              { -17647, 10, -4 },
              { -37, 10, -2 },
              { -16051, 10, -4 },
              { -1268, 10, -4 },
              { -14426, 10, -4 },
              { 22821, 10, -4 },
              { 5954, 10, -4 },
              { 10553, 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 "0061213700000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 228058, 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 { 20314, 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 {
                  "10299344 5 17704075105913914525",
                  "11135609 127 18189056571932610660",
                  "11638347 137 11167949065393754901",
                  "12730499 353 18334585655047071920",
                  "13533116 47 18343301444364217568",
                  "13617811 41 17822296785853899541",
                  "13835254 42 18261109612946703580",
                  "14118638 360 18411984637391113329",
                  "14251764 18 17561368383838393105",
                  "14251764 46 17775568658227778729",
                  "14512766 119 17532641331966209109",
                  "15152005 1 17412760406041702246",
                  "15183329 4 18060140938435935603",
                  "15510794 2 18113621210250477059",
                  "17134984 74 18409450292990161570",
                  "1754908 1 11671776110121164661",
                  "1818759 1 17060060381033252343",
                  "20157964 124 18334577945116603560",
                  "20645477 70 18341900645840368096",
                  "20721686 124 17822012026192552058",
                  "21150785 3 18408604777697355789",
                  "21360442 33 17896312524201986050",
                  "21360442 67 18259987097536971387",
                  "21360443 126 18186804724910785811",
                  "33532 11 18131630085263158943",
                  "34797466 226 18040998457654485325",
                  "4073 2 18262805184609237211",
                  "57359948 33 17167865253114273550",
                  "59520647 119 18341612685669795679",
                  "59520757 100 17458915962644149034",
                  "59521120 56 15482377760212592829",
                  "6025842 7 18408042893085552842",
                  "67123 10 18411981391318548613"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45957, 10, -2 },
                  { 312, 10, -1 },
                  { 258, 10, -2 },
                  { 111, 10, -2 },
                  { 10686, 10, -2 },
                  { 234, 10, -2 },
                  { -2, 10, -2 },
                  { 62, 10, -2 },
                  { -904, 10, -2 },
                  { -803, 10, -2 },
                  { 48, 10, -2 },
                  { -91, 10, -2 },
                  { 36, 10, -2 },
                  { -44, 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 { 882421, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2799, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              90,
              10,
              6,
              80,
              54,
              89,
              78,
              26,
              64,
              87,
              96,
              95,
              56,
              94,
              76,
              28,
              83,
              84,
              30,
              2,
              50,
              9,
              3,
              98,
              81,
              77,
              53,
              21,
              39,
              57,
              8,
              4,
              68,
              37,
              49,
              63,
              33,
              7,
              1,
              66,
              38,
              93,
              85,
              35,
              60,
              103,
              102,
              59,
              69,
              62,
              20,
              48,
              32,
              65,
              25,
              16,
              15,
              17,
              29,
              97,
              36,
              51,
              91,
              22,
              100,
              101,
              27,
              44,
              13,
              92,
              73,
              74,
              70,
              88,
              52,
              34,
              79,
              58,
              75,
              14,
              24,
              82,
              55,
              41,
              40,
              23,
              19,
              99,
              18,
              86,
              45,
              46,
              11,
              12,
              61,
              67,
              43,
              71,
              42,
              31,
              72,
              47
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 1.49",
          "13 0.14",
          "15 -0.14",
          "17 -0.01",
          "18 -0.15",
          "2 -0.46",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "3 -0.65",
          "4 -0.65",
          "46 0.15",
          "50 0.15",
          "51 0.15",
          "52 0.15"
        }
      },
      {
        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 { 13, 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 {
          "4",
          "1 19 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 15 17 18 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 1
    }
  }
}