PC-Compounds ::= {
  {
    id {
      id cid 1208503
    },
    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
      },
      element {
        s,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        11,
        13,
        12,
        18,
        21,
        26,
        29,
        23,
        9,
        11,
        12,
        10,
        11,
        22,
        23,
        41,
        10,
        30,
        31,
        32,
        33,
        13,
        14,
        15,
        34,
        16,
        17,
        19,
        35,
        20,
        36,
        19,
        20,
        37,
        38,
        23,
        39,
        40,
        24,
        25,
        27,
        42,
        28,
        43,
        27,
        28,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 1,
        lbottom 12,
        right 14,
        rtop 15,
        rbottom 34,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 44352, 10, -4 },
              { 73298, 10, -4 },
              { -11401, 10, -4 },
              { -91937, 10, -4 },
              { -34934, 10, -4 },
              { 69609, 10, -4 },
              { 6345, 10, -3 },
              { -40886, 10, -4 },
              { 82283, 10, -4 },
              { 78354, 10, -4 },
              { 59915, 10, -4 },
              { 6602, 10, -3 },
              { 51151, 10, -4 },
              { 4422, 10, -3 },
              { 29582, 10, -4 },
              { 21717, 10, -4 },
              { 24015, 10, -4 },
              { 2103, 10, -4 },
              { 7875, 10, -4 },
              { 10173, 10, -4 },
              { -19394, 10, -4 },
              { -53914, 10, -4 },
              { -32605, 10, -4 },
              { -60693, 10, -4 },
              { -59609, 10, -4 },
              { -79414, 10, -4 },
              { -73535, 10, -4 },
              { -72451, 10, -4 },
              { -97346, 10, -4 },
              { 8875, 10, -3 },
              { 87046, 10, -4 },
              { 81338, 10, -4 },
              { 83067, 10, -4 },
              { 49368, 10, -4 },
              { 26108, 10, -4 },
              { 30197, 10, -4 },
              { 1974, 10, -4 },
              { 5733, 10, -4 },
              { -1472, 10, -3 },
              { -21285, 10, -4 },
              { -37309, 10, -4 },
              { -56207, 10, -4 },
              { -54855, 10, -4 },
              { -7891, 10, -3 },
              { -76428, 10, -4 },
              { -98551, 10, -4 },
              { -91486, 10, -4 },
              { -107358, 10, -4 }
            },
            y {
              { 1209, 10, -3 },
              { -12407, 10, -4 },
              { -20061, 10, -4 },
              { 16779, 10, -4 },
              { -12754, 10, -4 },
              { 10257, 10, -4 },
              { 3178, 10, -3 },
              { -2389, 10, -4 },
              { 1682, 10, -3 },
              { 31368, 10, -4 },
              { 19472, 10, -4 },
              { -2865, 10, -4 },
              { -3588, 10, -4 },
              { -14925, 10, -4 },
              { -1627, 10, -3 },
              { -15214, 10, -4 },
              { -18567, 10, -4 },
              { -18811, 10, -4 },
              { -16495, 10, -4 },
              { -19846, 10, -4 },
              { -1287, 10, -3 },
              { 2497, 10, -4 },
              { -938, 10, -3 },
              { 9298, 10, -4 },
              { 375, 10, -4 },
              { 12065, 10, -4 },
              { 14116, 10, -4 },
              { 5194, 10, -4 },
              { 1433, 10, -3 },
              { 12633, 10, -4 },
              { 15384, 10, -4 },
              { 37843, 10, -4 },
              { 35106, 10, -4 },
              { -24293, 10, -4 },
              { -13475, 10, -4 },
              { -19401, 10, -4 },
              { -15894, 10, -4 },
              { -21648, 10, -4 },
              { -3388, 10, -4 },
              { -19155, 10, -4 },
              { -476, 10, -4 },
              { 10952, 10, -4 },
              { -4832, 10, -4 },
              { 19463, 10, -4 },
              { 3262, 10, -4 },
              { 3612, 10, -4 },
              { 19299, 10, -4 },
              { 18758, 10, -4 }
            },
            z {
              { -2582, 10, -4 },
              { 4157, 10, -4 },
              { -2931, 10, -4 },
              { -1464, 10, -4 },
              { -11622, 10, -4 },
              { 184, 10, -4 },
              { -3818, 10, -4 },
              { 8635, 10, -4 },
              { 39, 10, -3 },
              { -228, 10, -3 },
              { -2225, 10, -4 },
              { 192, 10, -3 },
              { 578, 10, -4 },
              { 171, 10, -3 },
              { 489, 10, -4 },
              { 11836, 10, -4 },
              { -11979, 10, -4 },
              { -1806, 10, -4 },
              { 1068, 10, -3 },
              { -13135, 10, -4 },
              { 6449, 10, -4 },
              { 606, 10, -3 },
              { -54, 10, -4 },
              { 16039, 10, -4 },
              { -6386, 10, -4 },
              { 1018, 10, -4 },
              { 135, 10, -2 },
              { -8925, 10, -4 },
              { -14438, 10, -4 },
              { -7379, 10, -4 },
              { 10133, 10, -4 },
              { 6031, 10, -4 },
              { -1143, 10, -3 },
              { 3722, 10, -4 },
              { 21624, 10, -4 },
              { -20877, 10, -4 },
              { 19777, 10, -4 },
              { -22887, 10, -4 },
              { 9411, 10, -4 },
              { 1522, 10, -3 },
              { 17971, 10, -4 },
              { 25795, 10, -4 },
              { -14569, 10, -4 },
              { 21284, 10, -4 },
              { -18831, 10, -4 },
              { -16338, 10, -4 },
              { -22244, 10, -4 },
              { -14654, 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 "001270B700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 978583, 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 { 45914, 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 17603867793052694747",
                  "10280341 67 18200301243216750544",
                  "10533779 1 18268987752058469376",
                  "10554248 39 17703237213133700718",
                  "10816530 90 18343012324900056800",
                  "11135609 127 18273209820884051258",
                  "11315181 36 18343019970701043371",
                  "11421887 21 18272943717358838712",
                  "11607047 141 17531798045017111962",
                  "11607047 74 11670906395459373370",
                  "11973863 73 7997976799857359623",
                  "12522641 24 17822284631777083626",
                  "12539765 74 18341619213445079334",
                  "13248334 5 18125727790043682918",
                  "13530399 1 18200036132735772977",
                  "13668630 136 12607396685970204539",
                  "13673619 4 9295289426023270907",
                  "13782708 43 9007061240283527731",
                  "13944108 23 18263933297537957084",
                  "14117953 113 17988652878921409302",
                  "14251757 52 18409166601683296858",
                  "14617042 71 18410859841886977409",
                  "15183329 4 17418097619637537322",
                  "15276724 80 18338232665917269797",
                  "15455200 26 17270021064132965192",
                  "15475509 35 11169907330014842334",
                  "15510800 12 8862671243542626032",
                  "1577012 14 18412260675276564278",
                  "15840311 113 18335141981950036678",
                  "16087824 20 18408323311859693388",
                  "16989713 51 16987708182061881071",
                  "16994733 274 18411134779358552498",
                  "17134984 74 12391518564382867228",
                  "17686467 74 17967816068618278017",
                  "17852330 53 15430857827395130976",
                  "17899979 19 18409167706366371033",
                  "1818759 1 10231752306095303781",
                  "18335252 114 18202847643542421786",
                  "19301679 30 12468901071447982578",
                  "2026 5 10375605784428912204",
                  "20721686 124 18271527499132686694",
                  "20771845 171 17418097559988836086",
                  "20812841 46 17822289042418020850",
                  "20982279 24 11383834935060163853",
                  "21033648 29 17385728045336295402",
                  "21298829 104 18412548747043577188",
                  "21344244 181 11455884763095360333",
                  "21585482 111 18263647428477367012",
                  "21792934 111 17168143404255574679",
                  "23522609 53 17130447700591388571",
                  "23524908 199 17918002651356435542",
                  "23576562 1 16915928746472903217",
                  "24771293 8 18114462348559930471",
                  "306946 40 17313374605830427317",
                  "312425 54 17023182773421913850",
                  "33532 11 9079113354190624937",
                  "3633792 109 18060430114806381750",
                  "3711267 37 18343030956494774481",
                  "397638 26 16660647362419568787",
                  "397830 11 18041574636001813683",
                  "4073 2 18342178852348057999",
                  "4169191 19 18341898480976774337",
                  "4258327 124 18202566194446616079",
                  "4403749 210 18187368762071493987",
                  "45377200 153 12678877075285480653",
                  "465052 167 11097850805371465194",
                  "5047190 47 17988074611981585144",
                  "5104073 3 14852470855209941811",
                  "54583773 228 18271520997062818215",
                  "5718773 13 9007064551950758498",
                  "5911458 16 18272937123971518409",
                  "59682541 35 17676213472665340113",
                  "6058803 2 16196520247199136051",
                  "6328613 192 18342460360855286291",
                  "636783 126 13984931902494593640",
                  "6636735 143 16950573228725635193",
                  "9953998 17 16877947140216245595",
                  "9980921 7 18334574685774574533"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56224, 10, -2 },
                  { 3234, 10, -2 },
                  { 295, 10, -2 },
                  { 119, 10, -2 },
                  { 3189, 10, -2 },
                  { 124, 10, -2 },
                  { -3, 10, -2 },
                  { 3041, 10, -2 },
                  { 255, 10, -2 },
                  { -538, 10, -2 },
                  { 37, 10, -2 },
                  { 199, 10, -2 },
                  { -12, 10, -2 },
                  { -61, 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 { 1212434, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3121, 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,
              17,
              13,
              48,
              4,
              36,
              37,
              49,
              22,
              33,
              25,
              51,
              31,
              21,
              18,
              53,
              44,
              54,
              32,
              9,
              20,
              41,
              5,
              40,
              47,
              38,
              43,
              7,
              14,
              8,
              3,
              23,
              35,
              10,
              45,
              29,
              39,
              26,
              30,
              6,
              28,
              34,
              1,
              52,
              50,
              24,
              15,
              46,
              11,
              27,
              42,
              19,
              12,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.24",
          "10 0.25",
          "11 0.65",
          "12 0.62",
          "13 0.12",
          "14 -0.18",
          "15 0.03",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.34",
          "22 0.12",
          "23 0.57",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.36",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.36",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "6 -0.42",
          "7 -0.7",
          "8 -0.55",
          "9 0.3"
        }
      },
      {
        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 { 74, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "5 1 6 11 12 13 rings",
          "5 6 7 9 10 11 rings",
          "6 15 16 17 18 19 20 rings",
          "6 22 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}