PC-Compounds ::= {
  {
    id {
      id cid 42065143
    },
    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 {
        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,
        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,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        2,
        3,
        5,
        14,
        15,
        8,
        11,
        15,
        18,
        38,
        22,
        25,
        9,
        13,
        27,
        10,
        28,
        29,
        12,
        30,
        31,
        12,
        32,
        33,
        34,
        35,
        15,
        36,
        37,
        16,
        17,
        19,
        39,
        20,
        40,
        22,
        41,
        42,
        21,
        43,
        21,
        44,
        45,
        23,
        24,
        46,
        26,
        47,
        26,
        48,
        49
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 13,
        bottom 9,
        below 27,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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 {
              { 28016, 10, -4 },
              { 2736, 10, -3 },
              { 26193, 10, -4 },
              { -2084, 10, -3 },
              { 1726, 10, -3 },
              { -27848, 10, -4 },
              { -53704, 10, -4 },
              { 3474, 10, -4 },
              { -3254, 10, -4 },
              { -2956, 10, -4 },
              { 17809, 10, -4 },
              { 1131, 10, -3 },
              { -4848, 10, -4 },
              { 43392, 10, -4 },
              { -18517, 10, -4 },
              { 5097, 10, -3 },
              { 47974, 10, -4 },
              { -41725, 10, -4 },
              { 63129, 10, -4 },
              { 60133, 10, -4 },
              { 67711, 10, -4 },
              { -50032, 10, -4 },
              { -53474, 10, -4 },
              { -61184, 10, -4 },
              { -61191, 10, -4 },
              { -65159, 10, -4 },
              { 4535, 10, -4 },
              { -13575, 10, -4 },
              { 2124, 10, -4 },
              { -9346, 10, -4 },
              { -7041, 10, -4 },
              { 28104, 10, -4 },
              { 12797, 10, -4 },
              { 1724, 10, -3 },
              { 11295, 10, -4 },
              { -5919, 10, -4 },
              { 79, 10, -4 },
              { -24976, 10, -4 },
              { 4763, 10, -3 },
              { 42169, 10, -4 },
              { -45454, 10, -4 },
              { -42371, 10, -4 },
              { 69028, 10, -4 },
              { 63697, 10, -4 },
              { 77176, 10, -4 },
              { -50323, 10, -4 },
              { -64089, 10, -4 },
              { -64027, 10, -4 },
              { -7117, 10, -3 }
            },
            y {
              { 1213, 10, -3 },
              { 20258, 10, -4 },
              { 17871, 10, -4 },
              { 15429, 10, -4 },
              { -105, 10, -3 },
              { 14107, 10, -4 },
              { 3657, 10, -4 },
              { 1999, 10, -4 },
              { -11, 10, -1 },
              { -21915, 10, -4 },
              { -1141, 10, -3 },
              { -24301, 10, -4 },
              { 9609, 10, -4 },
              { 3487, 10, -4 },
              { 13366, 10, -4 },
              { 2576, 10, -4 },
              { -2439, 10, -4 },
              { 1748, 10, -3 },
              { -426, 10, -3 },
              { -9273, 10, -4 },
              { -10184, 10, -4 },
              { 5361, 10, -4 },
              { -3298, 10, -4 },
              { -1442, 10, -3 },
              { -7267, 10, -4 },
              { -16515, 10, -4 },
              { 8224, 10, -4 },
              { -9358, 10, -4 },
              { -14733, 10, -4 },
              { -19126, 10, -4 },
              { -31208, 10, -4 },
              { -13798, 10, -4 },
              { -7756, 10, -4 },
              { -28499, 10, -4 },
              { -31721, 10, -4 },
              { 3807, 10, -4 },
              { 19002, 10, -4 },
              { 12164, 10, -4 },
              { 7074, 10, -4 },
              { -1843, 10, -4 },
              { 22459, 10, -4 },
              { 2468, 10, -3 },
              { -4977, 10, -4 },
              { -13895, 10, -4 },
              { -15509, 10, -4 },
              { -1572, 10, -4 },
              { -21445, 10, -4 },
              { -8446, 10, -4 },
              { -25116, 10, -4 }
            },
            z {
              { -138, 10, -4 },
              { 11786, 10, -4 },
              { -13268, 10, -4 },
              { 13562, 10, -4 },
              { 1609, 10, -4 },
              { -8556, 10, -4 },
              { 963, 10, -3 },
              { 6667, 10, -4 },
              { 11261, 10, -4 },
              { 596, 10, -4 },
              { -9088, 10, -4 },
              { -422, 10, -3 },
              { -3633, 10, -4 },
              { -22, 10, -4 },
              { 1682, 10, -4 },
              { -11698, 10, -4 },
              { 11746, 10, -4 },
              { -6357, 10, -4 },
              { -11605, 10, -4 },
              { 11838, 10, -4 },
              { 162, 10, -4 },
              { -3268, 10, -4 },
              { -13523, 10, -4 },
              { -10334, 10, -4 },
              { 12349, 10, -4 },
              { 2825, 10, -4 },
              { 15649, 10, -4 },
              { 14517, 10, -4 },
              { 20085, 10, -4 },
              { -7861, 10, -4 },
              { 4727, 10, -4 },
              { -11827, 10, -4 },
              { -18114, 10, -4 },
              { 4004, 10, -4 },
              { -12283, 10, -4 },
              { -12859, 10, -4 },
              { -639, 10, -3 },
              { -18104, 10, -4 },
              { -21001, 10, -4 },
              { 20912, 10, -4 },
              { -15375, 10, -4 },
              { 1882, 10, -4 },
              { -20696, 10, -4 },
              { 20998, 10, -4 },
              { 233, 10, -4 },
              { -23759, 10, -4 },
              { -18088, 10, -4 },
              { 22755, 10, -4 },
              { 5539, 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 "0281DCF700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 473956, 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 { 40615, 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 {
                  "10066227 112 10375864182287625235",
                  "10940486 97 11455303156115358097",
                  "11089746 13 12757155687946590143",
                  "11488393 25 17915469293770430759",
                  "11646440 116 17775567529146862816",
                  "11963148 33 18335413560858906290",
                  "11991303 11 17604152630979152027",
                  "12166972 35 18334016111686614804",
                  "12616971 3 17275098466224726005",
                  "13590594 115 15267342916240215803",
                  "13782708 43 18410008836180049034",
                  "13862211 1 18409164411276427264",
                  "14251764 18 18260829302764712334",
                  "14849402 71 17488735821885687048",
                  "14856354 85 16271924948226503245",
                  "15142383 8 13686304547397896810",
                  "15183329 4 18408601474392888118",
                  "15238133 3 10303807713646653600",
                  "15849732 13 15140966162103351402",
                  "17349148 13 18186806880952531233",
                  "17980427 23 16226336902304497789",
                  "18681886 176 18408879659450965352",
                  "20028762 73 18130786780423082614",
                  "20567600 75 15140957318675771250",
                  "21054139 6 18411134740709283567",
                  "21150785 3 17530688723240601028",
                  "21521721 280 15625933270915768510",
                  "21709351 56 18113893845462091917",
                  "21781051 124 18335712688092668155",
                  "23522609 53 18120405165806457781",
                  "23559900 14 15719400563485211149",
                  "23569917 315 18338803312906629986",
                  "23569943 247 17556314864973067998",
                  "23622692 88 12468644927750514202",
                  "350125 39 18409732876226293522",
                  "4169191 19 7925615722592377134",
                  "4325135 7 18408322177365120463",
                  "4340502 62 15267347322976692668",
                  "465052 167 18186522086203094316",
                  "484989 97 18338524165120899938",
                  "4938544 92 17489316231545382281",
                  "59755656 215 18412829070974457278",
                  "59755656 520 17603300492546037443",
                  "6009941 240 12895354404433425063",
                  "6328613 192 9583509936671838419",
                  "77296 10 15502956232200852443",
                  "9996256 80 18410572885714079327"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50637, 10, -2 },
                  { 1845, 10, -2 },
                  { 211, 10, -2 },
                  { 134, 10, -2 },
                  { 504, 10, -2 },
                  { 22, 10, -2 },
                  { 4, 10, -2 },
                  { 514, 10, -2 },
                  { -9, 10, -1 },
                  { 85, 10, -2 },
                  { -9, 10, -2 },
                  { -5, 10, -2 },
                  { -4, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1051771, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2876, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              32,
              8,
              105,
              106,
              103,
              81,
              49,
              98,
              41,
              93,
              104,
              24,
              79,
              102,
              99,
              22,
              112,
              3,
              86,
              23,
              107,
              127,
              73,
              38,
              77,
              57,
              29,
              70,
              110,
              5,
              117,
              18,
              123,
              75,
              6,
              129,
              14,
              108,
              56,
              55,
              53,
              40,
              58,
              128,
              85,
              16,
              26,
              97,
              116,
              10,
              61,
              59,
              28,
              100,
              120,
              71,
              114,
              9,
              124,
              78,
              19,
              51,
              64,
              111,
              65,
              125,
              2,
              35,
              25,
              82,
              36,
              87,
              91,
              52,
              11,
              4,
              113,
              72,
              96,
              89,
              76,
              119,
              15,
              68,
              13,
              21,
              37,
              90,
              46,
              69,
              31,
              63,
              115,
              54,
              126,
              44,
              84,
              118,
              12,
              74,
              101,
              27,
              109,
              94,
              39,
              80,
              42,
              20,
              121,
              95,
              67,
              7,
              34,
              43,
              45,
              48,
              33,
              50,
              17,
              30,
              92,
              122,
              60,
              66,
              83,
              88,
              47,
              62
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 1.45",
          "11 0.36",
          "13 0.06",
          "14 -0.01",
          "15 0.57",
          "16 -0.15",
          "17 -0.15",
          "18 0.44",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 0.17",
          "23 -0.15",
          "24 -0.15",
          "25 0.16",
          "26 -0.15",
          "3 -0.65",
          "38 0.37",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.85",
          "6 -0.73",
          "7 -0.62",
          "8 0.36"
        }
      },
      {
        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 { 82, 10, -1 }
      },
      {
        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 4 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "6 14 16 17 19 20 21 rings",
          "6 5 8 9 10 11 12 rings",
          "6 7 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}