PC-Compounds ::= {
  {
    id {
      id cid 25418914
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        12,
        17,
        8,
        13,
        18,
        20,
        18,
        19,
        17,
        19,
        41,
        19,
        21,
        44,
        9,
        10,
        29,
        11,
        30,
        31,
        15,
        16,
        32,
        12,
        14,
        13,
        33,
        34,
        17,
        18,
        35,
        36,
        37,
        38,
        39,
        40,
        22,
        42,
        43,
        23,
        24,
        45,
        46,
        47,
        26,
        48,
        27,
        49,
        26,
        27,
        28,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 10,
        below 29,
        parity clockwise,
        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,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 401, 10, -3 },
              { 43301, 10, -4 },
              { 26697, 10, -4 },
              { 7066, 10, -4 },
              { -23845, 10, -4 },
              { -10687, 10, -4 },
              { -33983, 10, -4 },
              { 47934, 10, -4 },
              { 39824, 10, -4 },
              { 62736, 10, -4 },
              { 25231, 10, -4 },
              { 20949, 10, -4 },
              { 30054, 10, -4 },
              { 14285, 10, -4 },
              { 70664, 10, -4 },
              { 6825, 10, -3 },
              { 2149, 10, -4 },
              { 15346, 10, -4 },
              { -23066, 10, -4 },
              { 28882, 10, -4 },
              { -47768, 10, -4 },
              { 41827, 10, -4 },
              { -57285, 10, -4 },
              { -51839, 10, -4 },
              { -74948, 10, -4 },
              { -70875, 10, -4 },
              { -65429, 10, -4 },
              { -89478, 10, -4 },
              { 4654, 10, -3 },
              { 41922, 10, -4 },
              { 42526, 10, -4 },
              { 64125, 10, -4 },
              { 26894, 10, -4 },
              { 30479, 10, -4 },
              { 69561, 10, -4 },
              { 67389, 10, -4 },
              { 81334, 10, -4 },
              { 66134, 10, -4 },
              { 79119, 10, -4 },
              { 6409, 10, -3 },
              { -11497, 10, -4 },
              { 29502, 10, -4 },
              { 20537, 10, -4 },
              { -31801, 10, -4 },
              { 41406, 10, -4 },
              { 50221, 10, -4 },
              { 43826, 10, -4 },
              { -54246, 10, -4 },
              { -45103, 10, -4 },
              { -78196, 10, -4 },
              { -68491, 10, -4 },
              { -93129, 10, -4 },
              { -91348, 10, -4 },
              { -95317, 10, -4 }
            },
            y {
              { 17788, 10, -4 },
              { 23532, 10, -4 },
              { -24963, 10, -4 },
              { -27087, 10, -4 },
              { 15465, 10, -4 },
              { -3866, 10, -4 },
              { -5467, 10, -4 },
              { 13058, 10, -4 },
              { 21, 10, -3 },
              { 10843, 10, -4 },
              { 3394, 10, -4 },
              { 16413, 10, -4 },
              { 28174, 10, -4 },
              { -5657, 10, -4 },
              { 23713, 10, -4 },
              { -432, 10, -4 },
              { 853, 10, -4 },
              { -1994, 10, -3 },
              { 3303, 10, -4 },
              { -39082, 10, -4 },
              { -2293, 10, -4 },
              { -42533, 10, -4 },
              { -12423, 10, -4 },
              { 1096, 10, -3 },
              { 3955, 10, -4 },
              { -9298, 10, -4 },
              { 14085, 10, -4 },
              { 7295, 10, -4 },
              { 16362, 10, -4 },
              { -7213, 10, -4 },
              { -4008, 10, -4 },
              { 8096, 10, -4 },
              { 34966, 10, -4 },
              { 33752, 10, -4 },
              { 27277, 10, -4 },
              { 31704, 10, -4 },
              { 22071, 10, -4 },
              { 1314, 10, -4 },
              { -1222, 10, -4 },
              { -10156, 10, -4 },
              { -13935, 10, -4 },
              { -41981, 10, -4 },
              { -44361, 10, -4 },
              { -15333, 10, -4 },
              { -39516, 10, -4 },
              { -37141, 10, -4 },
              { -53271, 10, -4 },
              { -2279, 10, -3 },
              { 19353, 10, -4 },
              { -17275, 10, -4 },
              { 24448, 10, -4 },
              { 9338, 10, -4 },
              { 16092, 10, -4 },
              { -945, 10, -4 }
            },
            z {
              { -1726, 10, -4 },
              { -6016, 10, -4 },
              { -3313, 10, -4 },
              { 852, 10, -3 },
              { -1456, 10, -4 },
              { 778, 10, -4 },
              { 976, 10, -4 },
              { 2729, 10, -4 },
              { 101, 10, -4 },
              { -31, 10, -4 },
              { -84, 10, -4 },
              { -1641, 10, -4 },
              { -2743, 10, -4 },
              { 961, 10, -4 },
              { 2258, 10, -4 },
              { 87, 10, -2 },
              { 224, 10, -4 },
              { 2559, 10, -4 },
              { -45, 10, -4 },
              { -2402, 10, -4 },
              { 616, 10, -4 },
              { -9451, 10, -4 },
              { 1794, 10, -4 },
              { -914, 10, -4 },
              { -93, 10, -4 },
              { 1442, 10, -4 },
              { -1269, 10, -4 },
              { -474, 10, -4 },
              { 13122, 10, -4 },
              { 787, 10, -3 },
              { -9661, 10, -4 },
              { -10572, 10, -4 },
              { -10718, 10, -4 },
              { 6674, 10, -4 },
              { 12557, 10, -4 },
              { -4473, 10, -4 },
              { 4, 10, -2 },
              { 19305, 10, -4 },
              { 7557, 10, -4 },
              { 589, 10, -3 },
              { 1939, 10, -4 },
              { 8144, 10, -4 },
              { -7142, 10, -4 },
              { 2117, 10, -4 },
              { -19969, 10, -4 },
              { -4938, 10, -4 },
              { -893, 10, -3 },
              { 2997, 10, -4 },
              { -1883, 10, -4 },
              { 2388, 10, -4 },
              { -2448, 10, -4 },
              { 964, 10, -3 },
              { -6725, 10, -4 },
              { -4716, 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 "0183DCA200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 747815, 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 { 45777, 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 18194964041480824657",
                  "10411042 1 17978510837338144030",
                  "10595046 47 18341895195627180721",
                  "10835480 77 18334851681253674829",
                  "11135926 11 18340193163605210591",
                  "11315181 36 18131072658822433241",
                  "11719270 70 18411134749473090058",
                  "11963148 33 18336258037281127578",
                  "12522641 24 17632289056877909490",
                  "12522641 33 18411984680815143726",
                  "12788726 201 17417819401090179489",
                  "12838862 33 18338781403660482073",
                  "13073987 5 18341618071420926425",
                  "13383665 225 17896056359372430085",
                  "13533116 47 18271805688452860811",
                  "13692114 37 18196924681266942730",
                  "14118638 360 18131636647641033849",
                  "14251764 18 18260827137247230981",
                  "15927050 60 18341048626617929206",
                  "16067689 302 18200032821226147854",
                  "16728300 4 17389070415030250346",
                  "16990366 60 18046625608016518578",
                  "17844677 252 18339085866066662125",
                  "18335252 98 18336551599429062499",
                  "19315958 150 18408889521513125535",
                  "19427546 62 18263084468920283982",
                  "20028762 73 18342739658826948814",
                  "20554085 129 18059563737949825306",
                  "20771845 171 18040727944330931326",
                  "21033648 29 17984969639359401016",
                  "21521721 280 18271525411693320408",
                  "22224240 67 18336261331630929872",
                  "22311459 1 18411136961017711664",
                  "22956985 138 17680693840910364618",
                  "23559900 14 18410008794011299451",
                  "239999 70 18339644443137299423",
                  "255183 451 18056204574913261438",
                  "3004659 81 18189337884006011915",
                  "3178227 256 18409447020494191584",
                  "335352 9 18336267925160077412",
                  "3411729 13 18408040715004649938",
                  "350125 39 18335980943276066516",
                  "38695281 34 18343021116307740398",
                  "4073 2 18187089485880226627",
                  "4325135 7 18410854378445600589",
                  "4340502 62 18407759248369707278",
                  "5104073 3 18261398802522213817",
                  "5758199 1 18412826918852664832",
                  "59755656 215 18410578383525075076",
                  "59755656 520 17458900548159055707",
                  "99344 41 18411698807333070175"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54664, 10, -2 },
                  { 2223, 10, -2 },
                  { 372, 10, -2 },
                  { 71, 10, -2 },
                  { 3463, 10, -2 },
                  { 431, 10, -2 },
                  { 1, 10, -2 },
                  { -72, 10, -1 },
                  { 112, 10, -2 },
                  { -758, 10, -2 },
                  { -75, 10, -2 },
                  { -4, 10, -1 },
                  { 15, 10, -2 },
                  { 73, 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 { 1143316, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3119, 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 {
              1,
              23,
              33,
              39,
              32,
              41,
              17,
              36,
              40,
              12,
              24,
              43,
              31,
              5,
              30,
              28,
              34,
              44,
              19,
              37,
              16,
              29,
              8,
              4,
              35,
              9,
              18,
              38,
              25,
              45,
              42,
              27,
              7,
              11,
              26,
              22,
              10,
              20,
              21,
              15,
              13,
              3,
              14,
              2,
              6
            }
          }
        }
      }
    },
    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 -0.08",
          "11 -0.18",
          "12 -0.14",
          "13 0.46",
          "14 -0.09",
          "17 0.1",
          "18 0.81",
          "19 0.69",
          "2 -0.56",
          "20 0.28",
          "21 0.12",
          "23 -0.15",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 0.14",
          "3 -0.43",
          "4 -0.57",
          "41 0.37",
          "44 0.37",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "6 -0.49",
          "7 -0.55",
          "8 0.28",
          "9 0.18"
        }
      },
      {
        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 { 88, 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 {
          "9",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "3 10 15 16 hydrophobe",
          "5 1 11 12 14 17 rings",
          "6 2 8 9 11 12 13 rings",
          "6 21 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 7
    }
  }
}