PC-Compounds ::= {
  {
    id {
      id cid 1511959
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        12,
        14,
        16,
        19,
        10,
        10,
        7,
        11,
        16,
        14,
        15,
        9,
        14,
        15,
        21,
        12,
        13,
        19,
        17,
        18,
        20,
        22,
        21,
        26,
        23,
        27,
        25,
        28,
        29,
        30,
        24,
        31,
        32,
        33,
        24,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -24696, 10, -4 },
              { -431, 10, -4 },
              { 5144, 10, -4 },
              { 51449, 10, -4 },
              { 3377, 10, -3 },
              { -13276, 10, -4 },
              { -25059, 10, -4 },
              { -41579, 10, -4 },
              { -41198, 10, -4 },
              { 39284, 10, -4 },
              { -3963, 10, -4 },
              { -7979, 10, -4 },
              { 10416, 10, -4 },
              { -31283, 10, -4 },
              { -30693, 10, -4 },
              { -11391, 10, -4 },
              { 17975, 10, -4 },
              { 16279, 10, -4 },
              { 1413, 10, -4 },
              { -2535, 10, -3 },
              { 31521, 10, -4 },
              { -23688, 10, -4 },
              { 29822, 10, -4 },
              { 37443, 10, -4 },
              { 6072, 10, -4 },
              { 13144, 10, -4 },
              { 10471, 10, -4 },
              { -29924, 10, -4 },
              { -14475, 10, -4 },
              { -27714, 10, -4 },
              { -2171, 10, -3 },
              { -32528, 10, -4 },
              { -25664, 10, -4 },
              { 34431, 10, -4 },
              { 47963, 10, -4 },
              { 1897, 10, -4 },
              { 2828, 10, -4 },
              { 16976, 10, -4 }
            },
            y {
              { -22543, 10, -4 },
              { 22229, 10, -4 },
              { -35182, 10, -4 },
              { 10686, 10, -4 },
              { 8083, 10, -4 },
              { 5829, 10, -4 },
              { 4107, 10, -4 },
              { -6164, 10, -4 },
              { 6951, 10, -4 },
              { 7989, 10, -4 },
              { -4706, 10, -4 },
              { -17498, 10, -4 },
              { -1495, 10, -4 },
              { -7811, 10, -4 },
              { 1273, 10, -3 },
              { 17256, 10, -4 },
              { 1693, 10, -4 },
              { -1682, 10, -4 },
              { -28751, 10, -4 },
              { 2604, 10, -3 },
              { 4724, 10, -4 },
              { 23626, 10, -4 },
              { 1348, 10, -4 },
              { 4552, 10, -4 },
              { -32013, 10, -4 },
              { 1784, 10, -4 },
              { -4179, 10, -4 },
              { 33777, 10, -4 },
              { 26589, 10, -4 },
              { 28427, 10, -4 },
              { 25387, 10, -4 },
              { 17252, 10, -4 },
              { 33224, 10, -4 },
              { 1209, 10, -4 },
              { 6858, 10, -4 },
              { -25022, 10, -4 },
              { -42121, 10, -4 },
              { -31341, 10, -4 }
            },
            z {
              { 2578, 10, -4 },
              { 16478, 10, -4 },
              { 10806, 10, -4 },
              { -13583, 10, -4 },
              { -26334, 10, -4 },
              { 5705, 10, -4 },
              { -1306, 10, -4 },
              { -11237, 10, -4 },
              { -15682, 10, -4 },
              { -15062, 10, -4 },
              { 4753, 10, -4 },
              { 2666, 10, -4 },
              { 622, 10, -3 },
              { -326, 10, -3 },
              { -10218, 10, -4 },
              { 13705, 10, -4 },
              { -5023, 10, -4 },
              { 18841, 10, -4 },
              { 1023, 10, -4 },
              { -13625, 10, -4 },
              { -3631, 10, -4 },
              { 19854, 10, -4 },
              { 20233, 10, -4 },
              { 8998, 10, -4 },
              { -12897, 10, -4 },
              { -14772, 10, -4 },
              { 27686, 10, -4 },
              { -7408, 10, -4 },
              { -12613, 10, -4 },
              { -24052, 10, -4 },
              { 30478, 10, -4 },
              { 19224, 10, -4 },
              { 15042, 10, -4 },
              { 30067, 10, -4 },
              { 10465, 10, -4 },
              { -202, 10, -2 },
              { -155, 10, -2 },
              { -13294, 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 "0017121700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 921173, 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 { 53432, 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 {
                  "10759866 29 17967806163274090210",
                  "11640471 11 17603868935698507956",
                  "12236239 1 17822277012177409114",
                  "12714826 92 18192437582840223851",
                  "13140716 1 18124299756941162595",
                  "13149001 5 18056187222812205761",
                  "133893 2 18048039571067796962",
                  "13994607 96 16299537000265981628",
                  "14181834 199 17907000795046353458",
                  "15163728 17 17896051965546266252",
                  "15463212 79 18042688484815374890",
                  "16752209 62 18263915704127663082",
                  "16945 1 18261939817740264547",
                  "17357779 13 17489871578504576664",
                  "17492 54 17895466020881455837",
                  "17780758 139 11743018845256552548",
                  "18981168 100 17462313268894922711",
                  "20600515 1 18130494344700310904",
                  "20645476 183 17895754126976733530",
                  "20715895 44 17174023467924435797",
                  "20739085 24 15250760820910362761",
                  "21731516 1 9583219635478870688",
                  "22907989 373 18196111021102370028",
                  "2334 1 17764005253990181923",
                  "23366157 5 17825657859882904099",
                  "23419403 2 15979722190813752995",
                  "23557571 272 17982448501866703016",
                  "23558518 356 17982729671710864203",
                  "23559900 14 18124292940184738754",
                  "238 59 17632580439980136110",
                  "2748010 2 17834370678247842267",
                  "2818148 4 17630058061632546163",
                  "469060 322 18116172106758607187",
                  "474 4 16008745853196478244",
                  "633830 44 17632856442835994177"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46996, 10, -2 },
                  { 724, 10, -2 },
                  { 326, 10, -2 },
                  { 206, 10, -2 },
                  { 319, 10, -2 },
                  { 23, 10, -1 },
                  { 29, 10, -2 },
                  { -317, 10, -2 },
                  { 383, 10, -2 },
                  { -161, 10, -2 },
                  { -38, 10, -2 },
                  { 122, 10, -2 },
                  { -102, 10, -2 },
                  { -41, 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 { 1011235, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2609, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              5,
              3,
              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 {
          "29",
          "1 -0.16",
          "10 0.91",
          "11 0.08",
          "12 0.12",
          "13 0.03",
          "14 0.24",
          "15 0.01",
          "16 0.57",
          "17 -0.15",
          "18 -0.15",
          "19 0.49",
          "2 -0.57",
          "20 0.18",
          "21 0.13",
          "22 0.06",
          "23 -0.15",
          "24 -0.15",
          "25 0.06",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "34 0.15",
          "35 0.15",
          "4 -0.52",
          "5 -0.52",
          "6 -0.31",
          "7 0.44",
          "8 -0.34",
          "9 -0.34"
        }
      },
      {
        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 { 44, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "3 7 8 14 cation",
          "3 7 9 15 cation",
          "5 7 8 9 14 15 rings",
          "6 1 6 7 11 12 14 rings",
          "6 13 17 18 21 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}