PC-Compounds ::= {
  {
    id {
      id cid 14345438
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        2,
        3,
        4,
        9,
        40,
        7,
        9,
        12,
        8,
        10,
        12,
        13,
        14,
        21,
        15,
        16,
        22,
        11,
        11,
        17,
        18,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        19,
        36,
        20,
        37,
        20,
        38,
        39
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          39,
          40
        },
        conformers {
          {
            x {
              { -25769, 10, -4 },
              { -34389, 10, -4 },
              { -25425, 10, -4 },
              { -3043, 10, -3 },
              { -791, 10, -3 },
              { 16098, 10, -4 },
              { -19708, 10, -4 },
              { 29471, 10, -4 },
              { -9381, 10, -4 },
              { 14803, 10, -4 },
              { 1873, 10, -4 },
              { 4806, 10, -4 },
              { -2038, 10, -3 },
              { -20156, 10, -4 },
              { 31818, 10, -4 },
              { 31598, 10, -4 },
              { 26057, 10, -4 },
              { 576, 10, -4 },
              { 24581, 10, -4 },
              { 11866, 10, -4 },
              { -29401, 10, -4 },
              { 37781, 10, -4 },
              { 5925, 10, -4 },
              { -119, 10, -2 },
              { -29516, 10, -4 },
              { -20489, 10, -4 },
              { -19989, 10, -4 },
              { -29281, 10, -4 },
              { -11661, 10, -4 },
              { 24916, 10, -4 },
              { 41999, 10, -4 },
              { 30571, 10, -4 },
              { 30194, 10, -4 },
              { 41776, 10, -4 },
              { 24685, 10, -4 },
              { 36302, 10, -4 },
              { -858, 10, -3 },
              { 33358, 10, -4 },
              { 10755, 10, -4 },
              { -32273, 10, -4 }
            },
            y {
              { -10273, 10, -4 },
              { 13, 10, -4 },
              { -23049, 10, -4 },
              { -9175, 10, -4 },
              { 10106, 10, -4 },
              { 7566, 10, -4 },
              { 19285, 10, -4 },
              { 14294, 10, -4 },
              { -3768, 10, -4 },
              { -6419, 10, -4 },
              { -12168, 10, -4 },
              { 1576, 10, -3 },
              { 28041, 10, -4 },
              { 28159, 10, -4 },
              { 22885, 10, -4 },
              { 2276, 10, -3 },
              { -14821, 10, -4 },
              { -26153, 10, -4 },
              { -28694, 10, -4 },
              { -34349, 10, -4 },
              { 14911, 10, -4 },
              { 7266, 10, -4 },
              { 26566, 10, -4 },
              { 34933, 10, -4 },
              { 34091, 10, -4 },
              { 2186, 10, -3 },
              { 22065, 10, -4 },
              { 34233, 10, -4 },
              { 3506, 10, -3 },
              { 31369, 10, -4 },
              { 26936, 10, -4 },
              { 16908, 10, -4 },
              { 16694, 10, -4 },
              { 2681, 10, -3 },
              { 31237, 10, -4 },
              { -11329, 10, -4 },
              { -31676, 10, -4 },
              { -35093, 10, -4 },
              { -4515, 10, -3 },
              { -182, 10, -4 }
            },
            z {
              { 408, 10, -4 },
              { -8852, 10, -4 },
              { -6448, 10, -4 },
              { 14092, 10, -4 },
              { 145, 10, -4 },
              { -57, 10, -4 },
              { 208, 10, -4 },
              { -207, 10, -4 },
              { 227, 10, -4 },
              { 26, 10, -4 },
              { 172, 10, -4 },
              { 3, 10, -4 },
              { -12431, 10, -4 },
              { 12777, 10, -4 },
              { 12335, 10, -4 },
              { -12873, 10, -4 },
              { -29, 10, -4 },
              { 252, 10, -4 },
              { 57, 10, -4 },
              { 196, 10, -4 },
              { 1764, 10, -4 },
              { -246, 10, -4 },
              { -6, 10, -3 },
              { -1315, 10, -3 },
              { -1242, 10, -3 },
              { -21474, 10, -4 },
              { 21889, 10, -4 },
              { 12963, 10, -4 },
              { 1324, 10, -3 },
              { 12913, 10, -4 },
              { 12363, 10, -4 },
              { 21435, 10, -4 },
              { -2189, 10, -3 },
              { -13119, 10, -4 },
              { -13413, 10, -4 },
              { -121, 10, -4 },
              { 1595, 10, -4 },
              { 8, 10, -3 },
              { 535, 10, -4 },
              { -18484, 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 "00DAE4DE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 775305, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 40678, 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 {
                  "10967382 1 18194681698793846814",
                  "1100329 8 17980483360522316200",
                  "11578080 2 17344031201393205417",
                  "11680986 33 18266734676021188232",
                  "13140716 1 18338799988094495216",
                  "14178342 30 18267856186592780506",
                  "14223421 5 18408324354306819385",
                  "14614273 12 18334568049459647933",
                  "14648413 74 18264206898641186200",
                  "14790565 3 17976844282310183201",
                  "15042514 8 17904479959129781482",
                  "15309172 13 18266745876995189945",
                  "16945 1 18194403513893823760",
                  "193761 8 18338797805981823214",
                  "19591789 44 17977394059313505926",
                  "20028762 73 17192364824529392671",
                  "20510252 161 18198904906050838552",
                  "20511035 2 18056746642407887814",
                  "20905425 154 18342459270102606062",
                  "21029758 11 17475782166118448308",
                  "21029758 27 17471031180674914404",
                  "21501502 16 18339928104014493097",
                  "2334 1 18410013234458896072",
                  "23366157 5 18041283162915697938",
                  "23402539 116 18054498386084744220",
                  "23419403 2 15602200204396430793",
                  "23558518 356 18261675882935068401",
                  "23559900 14 18267007388974471096",
                  "2748010 2 18409165480902651636",
                  "350125 39 18410301289415194536",
                  "352729 6 18120939662048727518",
                  "394222 165 17605822836507073264",
                  "43471831 8 18337669827543112946",
                  "589210 1 18338516335284229610",
                  "6992083 37 17621885283764452825",
                  "70251023 43 18341610365859765951",
                  "7364860 26 18341045208128831522",
                  "74978 22 18123468280593583573",
                  "7832392 63 17908985409255034146",
                  "81228 2 17404016419514027346"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39783, 10, -2 },
                  { 523, 10, -2 },
                  { 436, 10, -2 },
                  { 105, 10, -2 },
                  { 67, 10, -2 },
                  { 66, 10, -2 },
                  { 6, 10, -2 },
                  { -12, 10, -1 },
                  { -6, 10, -2 },
                  { -151, 10, -2 },
                  { -6, 10, -2 },
                  { 28, 10, -2 },
                  { -7, 10, -1 },
                  { -2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 838926, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2266, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 1.49",
          "12 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "20 -0.15",
          "23 0.15",
          "3 -0.65",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.5",
          "5 -0.14",
          "6 -0.14",
          "7 0.14",
          "8 0.14",
          "9 -0.01"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 7 13 14 hydrophobe",
          "3 8 15 16 hydrophobe",
          "4 1 2 3 4 anion",
          "6 10 11 17 18 19 20 rings",
          "6 5 6 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}