PC-Compounds ::= {
  {
    id {
      id cid 24524882
    },
    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 {
        s,
        o,
        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,
        c,
        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,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        9,
        11,
        19,
        20,
        21,
        29,
        22,
        9,
        12,
        10,
        22,
        36,
        31,
        9,
        13,
        14,
        15,
        16,
        12,
        17,
        18,
        15,
        32,
        16,
        33,
        34,
        35,
        23,
        37,
        24,
        38,
        21,
        25,
        22,
        39,
        40,
        26,
        24,
        41,
        42,
        28,
        43,
        27,
        44,
        28,
        31,
        45,
        30,
        46,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 61051, 10, -4 },
              { -38073, 10, -4 },
              { -49501, 10, -4 },
              { -13424, 10, -4 },
              { 55973, 10, -4 },
              { -4872, 10, -4 },
              { -100797, 10, -4 },
              { 3625, 10, -3 },
              { 50436, 10, -4 },
              { 8838, 10, -4 },
              { 74452, 10, -4 },
              { 69746, 10, -4 },
              { 31025, 10, -4 },
              { 27769, 10, -4 },
              { 1732, 10, -3 },
              { 14063, 10, -4 },
              { 88143, 10, -4 },
              { 79094, 10, -4 },
              { -50834, 10, -4 },
              { -28602, 10, -4 },
              { -56513, 10, -4 },
              { -14863, 10, -4 },
              { 97182, 10, -4 },
              { 92738, 10, -4 },
              { -58111, 10, -4 },
              { -69468, 10, -4 },
              { -76745, 10, -4 },
              { -71067, 10, -4 },
              { -47079, 10, -4 },
              { -34113, 10, -4 },
              { -90017, 10, -4 },
              { 37023, 10, -4 },
              { 3162, 10, -3 },
              { 13368, 10, -4 },
              { 8139, 10, -4 },
              { -7903, 10, -4 },
              { 91684, 10, -4 },
              { 75733, 10, -4 },
              { -30699, 10, -4 },
              { -28627, 10, -4 },
              { 107823, 10, -4 },
              { 99916, 10, -4 },
              { -53841, 10, -4 },
              { -73925, 10, -4 },
              { -7662, 10, -3 },
              { -55367, 10, -4 },
              { -46337, 10, -4 },
              { -3458, 10, -3 },
              { -25765, 10, -4 },
              { -31999, 10, -4 }
            },
            y {
              { -15546, 10, -4 },
              { -4154, 10, -4 },
              { 20039, 10, -4 },
              { 4112, 10, -4 },
              { 8765, 10, -4 },
              { -13174, 10, -4 },
              { -2526, 10, -4 },
              { -5476, 10, -4 },
              { -2822, 10, -4 },
              { -10611, 10, -4 },
              { -486, 10, -3 },
              { 7756, 10, -4 },
              { -1644, 10, -3 },
              { 2917, 10, -4 },
              { -19007, 10, -4 },
              { 351, 10, -4 },
              { -7453, 10, -4 },
              { 18124, 10, -4 },
              { -3714, 10, -4 },
              { -11937, 10, -4 },
              { 8422, 10, -4 },
              { -5937, 10, -4 },
              { 2983, 10, -4 },
              { 15613, 10, -4 },
              { -15544, 10, -4 },
              { 8729, 10, -4 },
              { -3101, 10, -4 },
              { -15238, 10, -4 },
              { 27419, 10, -4 },
              { 35092, 10, -4 },
              { -2783, 10, -4 },
              { -232, 10, -2 },
              { 11502, 10, -4 },
              { -27551, 10, -4 },
              { 729, 10, -3 },
              { -21342, 10, -4 },
              { -17289, 10, -4 },
              { 2803, 10, -3 },
              { -12092, 10, -4 },
              { -22166, 10, -4 },
              { 1188, 10, -4 },
              { 23608, 10, -4 },
              { -2506, 10, -3 },
              { 18207, 10, -4 },
              { -24542, 10, -4 },
              { 34395, 10, -4 },
              { 20727, 10, -4 },
              { 41834, 10, -4 },
              { 28231, 10, -4 },
              { 40971, 10, -4 }
            },
            z {
              { -5375, 10, -4 },
              { 11906, 10, -4 },
              { 4148, 10, -4 },
              { 1384, 10, -3 },
              { 1583, 10, -4 },
              { 298, 10, -4 },
              { -13081, 10, -4 },
              { -774, 10, -4 },
              { -1133, 10, -4 },
              { -53, 10, -4 },
              { -3496, 10, -4 },
              { 271, 10, -4 },
              { -7636, 10, -4 },
              { 6449, 10, -4 },
              { -7274, 10, -4 },
              { 6809, 10, -4 },
              { -5233, 10, -4 },
              { 2369, 10, -4 },
              { 6816, 10, -4 },
              { 4886, 10, -4 },
              { 2943, 10, -4 },
              { 6943, 10, -4 },
              { -3094, 10, -4 },
              { 658, 10, -4 },
              { 5527, 10, -4 },
              { -222, 10, -3 },
              { -3507, 10, -4 },
              { 368, 10, -4 },
              { -7815, 10, -4 },
              { -6335, 10, -4 },
              { -8789, 10, -4 },
              { -13654, 10, -4 },
              { 11901, 10, -4 },
              { -12714, 10, -4 },
              { 12607, 10, -4 },
              { -4967, 10, -4 },
              { -8161, 10, -4 },
              { 5303, 10, -4 },
              { -5884, 10, -4 },
              { 8805, 10, -4 },
              { -4383, 10, -4 },
              { 2279, 10, -4 },
              { 8573, 10, -4 },
              { -5161, 10, -4 },
              { -558, 10, -4 },
              { -9433, 10, -4 },
              { -16479, 10, -4 },
              { 228, 10, -3 },
              { -4554, 10, -4 },
              { -1531, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0176385200000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 945661, 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 { 50836, 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 18122909729172074058",
                  "10076449 9 17489870444944148105",
                  "100830 39 18408605850958924073",
                  "10299344 5 11312057647255670618",
                  "10674148 151 11167938052675102086",
                  "11315181 36 18272937124968356003",
                  "11409948 35 17096076989041350882",
                  "11477941 20 18409158919026437589",
                  "12082328 90 17274827909070277281",
                  "12089408 11 16773805783610017410",
                  "12664476 115 18342735217393343513",
                  "12758862 11 18411138082035240779",
                  "13811026 1 18410577279913671604",
                  "14118638 360 18114460059310660779",
                  "14251764 46 18409730672945253755",
                  "14344974 52 18260828242013636055",
                  "150020 25 18413386527453547921",
                  "15183329 4 18334013861049178019",
                  "15247644 1 13973969805023189348",
                  "15289351 153 18334852776296041298",
                  "15328684 2 17386552575651410800",
                  "15352257 5 10447928360858460404",
                  "15399244 5 18342165640658858424",
                  "15419008 47 18273208694875458273",
                  "15461852 350 18060700619450155479",
                  "15840311 113 18334580179370217868",
                  "16120349 18 18272651273340641232",
                  "16758388 162 18410002227449318506",
                  "1754911 235 18272931635192945479",
                  "17686467 74 18334858359558080729",
                  "1818759 1 12967130522988110029",
                  "18608769 82 18412824694222992685",
                  "20105231 36 12319736973148121469",
                  "21057603 95 18334865988302317733",
                  "21150785 3 17275386503641958711",
                  "21267235 1 10737279157129400466",
                  "21792961 116 18131637759921480042",
                  "232437 2 8718827587482679961",
                  "246663 6 12103848964129238578",
                  "335352 9 17846501456935183170",
                  "395649 100 18338515343960096631",
                  "4073 2 18188497981798119754",
                  "4325135 7 18201719557397206807",
                  "437795 83 18130790001717503009",
                  "44280117 145 18202001071477191567",
                  "44389302 135 14418119748600912424",
                  "45377200 153 14333119819406178423",
                  "4874694 18 18187364341532171099",
                  "54039377 194 14836402549864375553",
                  "5937810 71 18201162040757445561",
                  "636775 8 15985100856501024783",
                  "6691757 9 16443074906504445593",
                  "67123 10 18342739632503490614"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60926, 10, -2 },
                  { 3554, 10, -2 },
                  { 233, 10, -2 },
                  { 95, 10, -2 },
                  { 965, 10, -2 },
                  { 188, 10, -2 },
                  { 1, 10, -2 },
                  { 552, 10, -2 },
                  { -752, 10, -2 },
                  { -165, 10, -2 },
                  { -48, 10, -2 },
                  { -9, 10, -1 },
                  { -3, 10, -2 },
                  { 138, 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 { 1317883, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3332, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              60,
              4,
              9,
              32,
              79,
              28,
              7,
              11,
              42,
              19,
              23,
              5,
              8,
              22,
              35,
              33,
              80,
              77,
              38,
              52,
              14,
              50,
              15,
              69,
              40,
              12,
              6,
              72,
              44,
              31,
              68,
              62,
              78,
              54,
              45,
              67,
              66,
              34,
              55,
              1,
              51,
              37,
              48,
              61,
              39,
              17,
              73,
              36,
              43,
              3,
              18,
              49,
              47,
              74,
              71,
              41,
              65,
              53,
              76,
              21,
              13,
              10,
              70,
              57,
              46,
              64,
              59,
              75,
              29,
              58,
              26,
              30,
              16,
              25,
              56,
              24,
              20,
              27,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.08",
          "10 0.12",
          "11 0.04",
          "12 0.23",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.36",
          "20 0.34",
          "21 0.08",
          "22 0.57",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.07",
          "28 -0.15",
          "29 0.28",
          "3 -0.36",
          "31 0.48",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.37",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "6 -0.55",
          "7 -0.56",
          "8 0.05",
          "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 { 8, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "5 1 5 9 11 12 rings",
          "6 11 12 17 18 23 24 rings",
          "6 19 21 25 26 27 28 rings",
          "6 8 10 13 14 15 16 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 4
    }
  }
}