PC-Compounds ::= {
  {
    id {
      id cid 69928568
    },
    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 {
        f,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        23,
        19,
        7,
        10,
        13,
        8,
        9,
        12,
        19,
        20,
        22,
        17,
        20,
        8,
        11,
        28,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        14,
        15,
        38,
        39,
        40,
        16,
        41,
        18,
        42,
        17,
        19,
        18,
        43,
        21,
        23,
        24,
        44,
        45,
        46,
        25,
        26,
        47,
        27,
        48,
        27,
        49,
        50
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 11,
        below 28,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -43633, 10, -4 },
              { -5024, 10, -4 },
              { 64268, 10, -4 },
              { 3592, 10, -3 },
              { -23264, 10, -4 },
              { -19461, 10, -4 },
              { 58715, 10, -4 },
              { 44923, 10, -4 },
              { 4138, 10, -3 },
              { 55044, 10, -4 },
              { 67822, 10, -4 },
              { 22078, 10, -4 },
              { 77456, 10, -4 },
              { 13484, 10, -4 },
              { 16884, 10, -4 },
              { -352, 10, -4 },
              { -5673, 10, -4 },
              { 3076, 10, -4 },
              { -9617, 10, -4 },
              { -27501, 10, -4 },
              { -41953, 10, -4 },
              { -32815, 10, -4 },
              { -4945, 10, -3 },
              { -48119, 10, -4 },
              { -63116, 10, -4 },
              { -61786, 10, -4 },
              { -69285, 10, -4 },
              { 57392, 10, -4 },
              { 46097, 10, -4 },
              { 40684, 10, -4 },
              { 42259, 10, -4 },
              { 34846, 10, -4 },
              { 53837, 10, -4 },
              { 59125, 10, -4 },
              { 70346, 10, -4 },
              { 77136, 10, -4 },
              { 62883, 10, -4 },
              { 84975, 10, -4 },
              { 80966, 10, -4 },
              { 77353, 10, -4 },
              { 17548, 10, -4 },
              { 23265, 10, -4 },
              { -838, 10, -4 },
              { -39419, 10, -4 },
              { -38845, 10, -4 },
              { -27855, 10, -4 },
              { -42371, 10, -4 },
              { -68952, 10, -4 },
              { -66588, 10, -4 },
              { -79925, 10, -4 }
            },
            y {
              { 1971, 10, -4 },
              { 27483, 10, -4 },
              { 2201, 10, -4 },
              { -1209, 10, -4 },
              { 13167, 10, -4 },
              { -9816, 10, -4 },
              { -686, 10, -3 },
              { -12209, 10, -4 },
              { 8586, 10, -4 },
              { 13439, 10, -4 },
              { -18885, 10, -4 },
              { -3243, 10, -4 },
              { 7458, 10, -4 },
              { 7364, 10, -4 },
              { -15865, 10, -4 },
              { 5267, 10, -4 },
              { -7349, 10, -4 },
              { -17902, 10, -4 },
              { 16409, 10, -4 },
              { 44, 10, -4 },
              { -2896, 10, -4 },
              { 24054, 10, -4 },
              { -1778, 10, -4 },
              { -6802, 10, -4 },
              { -4566, 10, -4 },
              { -9591, 10, -4 },
              { -8473, 10, -4 },
              { -1304, 10, -4 },
              { -18941, 10, -4 },
              { -18028, 10, -4 },
              { 3979, 10, -4 },
              { 1732, 10, -3 },
              { 19375, 10, -4 },
              { 20115, 10, -4 },
              { -24263, 10, -4 },
              { -15839, 10, -4 },
              { -25958, 10, -4 },
              { -49, 10, -3 },
              { 14621, 10, -4 },
              { 12498, 10, -4 },
              { 17182, 10, -4 },
              { -24325, 10, -4 },
              { -27807, 10, -4 },
              { 24831, 10, -4 },
              { 21765, 10, -4 },
              { 33673, 10, -4 },
              { -77, 10, -2 },
              { -3693, 10, -4 },
              { -1263, 10, -3 },
              { -10642, 10, -4 }
            },
            z {
              { 21653, 10, -4 },
              { -7183, 10, -4 },
              { 3654, 10, -4 },
              { 1339, 10, -4 },
              { -3981, 10, -4 },
              { 1143, 10, -4 },
              { -664, 10, -3 },
              { -2218, 10, -4 },
              { 10759, 10, -4 },
              { 596, 10, -3 },
              { -9507, 10, -4 },
              { 1282, 10, -4 },
              { 16, 10, -4 },
              { -1551, 10, -4 },
              { 406, 10, -3 },
              { -1593, 10, -4 },
              { 1179, 10, -4 },
              { 4006, 10, -4 },
              { -4516, 10, -4 },
              { -1393, 10, -4 },
              { -1538, 10, -4 },
              { -6172, 10, -4 },
              { 10169, 10, -4 },
              { -13424, 10, -4 },
              { 9991, 10, -4 },
              { -13602, 10, -4 },
              { -1894, 10, -4 },
              { -16035, 10, -4 },
              { 6381, 10, -4 },
              { -10508, 10, -4 },
              { 20684, 10, -4 },
              { 11837, 10, -4 },
              { -3204, 10, -4 },
              { 13649, 10, -4 },
              { -301, 10, -4 },
              { -14382, 10, -4 },
              { -16264, 10, -4 },
              { -207, 10, -4 },
              { 7537, 10, -4 },
              { -9714, 10, -4 },
              { -3854, 10, -4 },
              { 6451, 10, -4 },
              { 6209, 10, -4 },
              { 2514, 10, -4 },
              { -15008, 10, -4 },
              { -768, 10, -3 },
              { -22606, 10, -4 },
              { 19108, 10, -4 },
              { -22857, 10, -4 },
              { -2032, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042B067800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 910373, 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 { 35554, 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 {
                  "10 15 18113895009857008920",
                  "10050765 1 18119806902530714350",
                  "10299344 5 17561366188350657582",
                  "10591671 39 17894351072924874918",
                  "10670039 82 18041000584243123636",
                  "11315181 36 17775567559659974387",
                  "11488393 25 17772195202199073974",
                  "11497681 19 17989198279132563919",
                  "11524674 6 15482668000721909623",
                  "11719270 70 16443337668345798114",
                  "11963148 33 18113894991907903403",
                  "12107698 1 16056880251846660211",
                  "12166972 35 18201721764778710976",
                  "12236239 1 17917712414024097379",
                  "12403259 415 18342448236674669840",
                  "12516196 113 18409728478327546893",
                  "12596602 18 17704353286344618179",
                  "12616971 3 13901895735316275984",
                  "12730499 353 18342177748567212890",
                  "12916748 109 18334295353954648674",
                  "13140716 1 18118687862356342361",
                  "13533116 47 17917713479418904746",
                  "13782708 43 18338798888989373974",
                  "13862211 1 18334852809817048122",
                  "14123256 10 18259701202964429566",
                  "14251764 18 17917993888821440394",
                  "14840074 17 18341889710252545223",
                  "14849402 71 17631731706892293360",
                  "14933364 13 18202284701545990976",
                  "15131766 46 15049732089318969168",
                  "15142383 8 14620797072400041722",
                  "15183329 4 17060344024177500634",
                  "15716309 27 17988925565524775823",
                  "15849732 13 18341610447463573375",
                  "16087824 20 18190738636778606293",
                  "17844677 252 18342741788967638672",
                  "18335252 98 18412546509882119382",
                  "19489759 90 15430032154591840759",
                  "21150785 3 17022906757073998006",
                  "21236236 1 18410010997050181125",
                  "21267235 1 18408046212778689919",
                  "21521721 280 18272370910248939450",
                  "21641784 216 17749682787297679861",
                  "22122407 14 14418426455628934390",
                  "221357 26 18343018883504585624",
                  "23035841 295 17775565342744992007",
                  "23198884 109 17346600789705242803",
                  "23516275 137 16915967143513192446",
                  "23522609 53 17916049969206720584",
                  "23536379 177 16917071057412879954",
                  "23559900 14 18335978787054362256",
                  "23569914 152 17186412670003209455",
                  "23569914 2 16124107557922977777",
                  "23569943 247 18198347239034447738",
                  "2747138 104 18261401074037790697",
                  "283562 15 18262234413567985273",
                  "34797466 226 18131075948540437780",
                  "4325135 7 18201717370620465252",
                  "5104073 3 18189612739847010152",
                  "54039377 194 18057878242882045735",
                  "59682541 35 18261957452417027000",
                  "59755656 215 18260265231271601426",
                  "59755656 520 15697993046554341141",
                  "9663363 56 18260824917434447477",
                  "9862886 166 16732707168597717139",
                  "9996256 80 18201718444652543266"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52258, 10, -2 },
                  { 1986, 10, -2 },
                  { 194, 10, -2 },
                  { 112, 10, -2 },
                  { 1149, 10, -2 },
                  { 76, 10, -2 },
                  { 18, 10, -2 },
                  { -413, 10, -2 },
                  { -82, 10, -2 },
                  { 57, 10, -2 },
                  { -42, 10, -2 },
                  { -122, 10, -2 },
                  { -4, 10, -2 },
                  { 74, 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 { 1137222, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2858, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              5,
              3,
              8,
              7,
              4,
              6,
              1
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.27",
          "12 0.1",
          "13 0.27",
          "14 -0.15",
          "15 -0.15",
          "16 0.09",
          "17 0.18",
          "18 -0.15",
          "19 0.54",
          "2 -0.57",
          "20 0.42",
          "21 0.09",
          "22 0.3",
          "23 0.19",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.81",
          "4 -0.84",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.42",
          "50 0.15",
          "6 -0.63",
          "7 0.27",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 32, 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 {
          "7",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "6 12 14 15 16 17 18 rings",
          "6 21 23 24 25 26 27 rings",
          "6 3 4 7 8 9 10 rings",
          "6 5 6 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}