PC-Compounds ::= {
  {
    id {
      id cid 5204759
    },
    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,
        f,
        o,
        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,
        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,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        22,
        22,
        22,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        20,
        23,
        30,
        13,
        14,
        15,
        17,
        21,
        23,
        24,
        11,
        12,
        15,
        21,
        22,
        23,
        24,
        25,
        44,
        13,
        31,
        32,
        14,
        33,
        34,
        35,
        36,
        37,
        38,
        16,
        18,
        39,
        18,
        19,
        40,
        20,
        41,
        21,
        24,
        42,
        43,
        26,
        27,
        28,
        45,
        29,
        46,
        30,
        47,
        30,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 19,
        ltop 17,
        lbottom 41,
        right 20,
        rtop 1,
        rbottom 21,
        parity any,
        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 {
              { 13116, 10, -4 },
              { -93386, 10, -4 },
              { 80324, 10, -4 },
              { 39367, 10, -4 },
              { -8099, 10, -4 },
              { -6586, 10, -4 },
              { -29904, 10, -4 },
              { 60613, 10, -4 },
              { -9886, 10, -4 },
              { -46426, 10, -4 },
              { 56776, 10, -4 },
              { 73662, 10, -4 },
              { 68146, 10, -4 },
              { 84208, 10, -4 },
              { 51238, 10, -4 },
              { 51454, 10, -4 },
              { 3191, 10, -3 },
              { 389, 10, -2 },
              { 18822, 10, -4 },
              { 10098, 10, -4 },
              { -3559, 10, -4 },
              { -23463, 10, -4 },
              { -2876, 10, -4 },
              { -33421, 10, -4 },
              { -58456, 10, -4 },
              { -70551, 10, -4 },
              { -57876, 10, -4 },
              { -82408, 10, -4 },
              { -69735, 10, -4 },
              { -82, 10, -1 },
              { 54778, 10, -4 },
              { 4772, 10, -3 },
              { 76784, 10, -4 },
              { 72948, 10, -4 },
              { 65834, 10, -4 },
              { 69606, 10, -4 },
              { 85801, 10, -4 },
              { 93768, 10, -4 },
              { 59527, 10, -4 },
              { 35457, 10, -4 },
              { 15551, 10, -4 },
              { -24677, 10, -4 },
              { -25465, 10, -4 },
              { -47595, 10, -4 },
              { -70981, 10, -4 },
              { -48804, 10, -4 },
              { -91961, 10, -4 },
              { -69435, 10, -4 }
            },
            y {
              { -8107, 10, -4 },
              { 2411, 10, -4 },
              { -2088, 10, -3 },
              { 6027, 10, -4 },
              { 18531, 10, -4 },
              { -25406, 10, -4 },
              { 1127, 10, -4 },
              { -869, 10, -4 },
              { -3886, 10, -4 },
              { -5027, 10, -4 },
              { -15019, 10, -4 },
              { 1805, 10, -4 },
              { -23268, 10, -4 },
              { -7173, 10, -4 },
              { 9156, 10, -4 },
              { 22379, 10, -4 },
              { 17389, 10, -4 },
              { 2773, 10, -3 },
              { 17813, 10, -4 },
              { 7525, 10, -4 },
              { 8401, 10, -4 },
              { -6134, 10, -4 },
              { -14025, 10, -4 },
              { -2842, 10, -4 },
              { -3135, 10, -4 },
              { -5863, 10, -4 },
              { 142, 10, -3 },
              { -3981, 10, -4 },
              { 33, 10, -2 },
              { 6, 10, -2 },
              { -18255, 10, -4 },
              { -16767, 10, -4 },
              { 12221, 10, -4 },
              { -226, 10, -4 },
              { -33937, 10, -4 },
              { -20971, 10, -4 },
              { -4658, 10, -4 },
              { -5976, 10, -4 },
              { 27661, 10, -4 },
              { 37885, 10, -4 },
              { 27382, 10, -4 },
              { -16632, 10, -4 },
              { 287, 10, -4 },
              { -8376, 10, -4 },
              { -9433, 10, -4 },
              { 3733, 10, -4 },
              { -6081, 10, -4 },
              { 687, 10, -3 }
            },
            z {
              { -731, 10, -4 },
              { 18643, 10, -4 },
              { 5929, 10, -4 },
              { -1909, 10, -4 },
              { -18047, 10, -4 },
              { -2581, 10, -4 },
              { 6042, 10, -4 },
              { 5028, 10, -4 },
              { -11346, 10, -4 },
              { -9484, 10, -4 },
              { 4813, 10, -4 },
              { 11206, 10, -4 },
              { -1137, 10, -4 },
              { 4856, 10, -4 },
              { 3904, 10, -4 },
              { 7663, 10, -4 },
              { -1861, 10, -4 },
              { 3918, 10, -4 },
              { -7194, 10, -4 },
              { -7195, 10, -4 },
              { -12905, 10, -4 },
              { -15993, 10, -4 },
              { -5053, 10, -4 },
              { -502, 10, -3 },
              { -2274, 10, -4 },
              { -8444, 10, -4 },
              { 10793, 10, -4 },
              { -1342, 10, -4 },
              { 17894, 10, -4 },
              { 11827, 10, -4 },
              { 15099, 10, -4 },
              { -1095, 10, -4 },
              { 9892, 10, -4 },
              { 21959, 10, -4 },
              { -333, 10, -4 },
              { -11761, 10, -4 },
              { -5699, 10, -4 },
              { 10049, 10, -4 },
              { 1253, 10, -3 },
              { 5314, 10, -4 },
              { -11209, 10, -4 },
              { -18875, 10, -4 },
              { -24638, 10, -4 },
              { -19026, 10, -4 },
              { -18695, 10, -4 },
              { 16173, 10, -4 },
              { -6062, 10, -4 },
              { 28148, 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 "004F6B1700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 630742, 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 { 50748, 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 {
                  "10280341 67 15841000949739324257",
                  "10533779 47 18338245885974423835",
                  "10666366 153 17458619004568025631",
                  "10692045 39 18410857667810112119",
                  "10917259 128 16343431583627800139",
                  "11408170 132 10881670352441173223",
                  "11456790 92 18202849868066807521",
                  "11476731 38 8070024489347235653",
                  "11534866 41 17749112171007600250",
                  "11638347 137 18334017216183468491",
                  "117089 54 17534609427308858170",
                  "11761917 142 15553622694397434643",
                  "12107183 9 18272931639593251796",
                  "12144603 126 17917146204549525896",
                  "12717326 120 16299253348384755499",
                  "13422730 43 16845569851546506911",
                  "13533116 47 18342168999671195792",
                  "13617811 41 16081087057205482414",
                  "13673619 4 17458059365665527212",
                  "13685833 64 18333445435782463660",
                  "14028597 1 17917714560832727155",
                  "14251764 18 18131631197021235652",
                  "14344974 52 13542458766706655241",
                  "14347424 109 18272930561920983712",
                  "14767858 380 10881398733807011284",
                  "150020 25 10735878395778207556",
                  "15183329 4 15195295248050744171",
                  "15301273 46 17458340840742145925",
                  "15419008 145 18200877275218542849",
                  "1577012 14 17988361575983722605",
                  "1754911 235 8358260349565809075",
                  "1818759 1 14273742854891950905",
                  "18608769 82 17530682130666658186",
                  "19301679 30 17916589718532070870",
                  "19315958 150 18335137657166330728",
                  "20105231 36 17967813830323807914",
                  "20554085 129 15051731988921143086",
                  "21130935 74 18339358703062703067",
                  "21150785 3 11891332045435060086",
                  "21267235 1 18261106353919924548",
                  "21403212 168 18342738511749018079",
                  "21591340 7 17917988391637835199",
                  "21781051 124 17023194828904431258",
                  "23559900 14 18264752429194211724",
                  "23569917 315 18335422434920807159",
                  "23576562 1 11167642289001658537",
                  "246663 6 17240201027867656050",
                  "24893992 56 17704071841965532315",
                  "25269216 80 16732984181335619820",
                  "2838139 119 16773792619619716153",
                  "3178227 256 18334576837263220890",
                  "4093350 32 16917072122902666126",
                  "437795 51 17603863377979815618",
                  "5104073 3 18194671790805032984",
                  "6058803 2 17697585955104950764",
                  "6201320 215 16271370690970430401"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56967, 10, -2 },
                  { 2849, 10, -2 },
                  { 218, 10, -2 },
                  { 138, 10, -2 },
                  { 1889, 10, -2 },
                  { 23, 10, -2 },
                  { -6, 10, -2 },
                  { -658, 10, -2 },
                  { -146, 10, -1 },
                  { -516, 10, -2 },
                  { 8, 10, -2 },
                  { 223, 10, -2 },
                  { 26, 10, -2 },
                  { -9, 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 { 1223549, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3167, 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,
              14,
              9,
              19,
              3,
              15,
              8,
              18,
              13,
              12,
              11,
              16,
              2,
              10,
              4,
              17,
              5,
              6,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.24",
          "10 -0.55",
          "11 0.37",
          "12 0.37",
          "13 0.28",
          "14 0.28",
          "15 0.22",
          "16 -0.15",
          "17 0.09",
          "18 -0.15",
          "19 -0.11",
          "2 -0.19",
          "20 0.12",
          "21 0.62",
          "22 0.36",
          "23 0.77",
          "24 0.57",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.56",
          "30 0.19",
          "39 0.15",
          "4 -0.28",
          "40 0.15",
          "41 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.82",
          "9 -0.42"
        }
      },
      {
        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 { 76, 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 {
          "10",
          "1 10 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "5 1 9 20 21 23 rings",
          "5 4 15 16 17 18 rings",
          "6 25 26 27 28 29 30 rings",
          "6 3 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}