PC-Compounds ::= {
  {
    id {
      id cid 13230105
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        10,
        15,
        8,
        9,
        10,
        11,
        15,
        17,
        6,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        30,
        31,
        11,
        12,
        13,
        16,
        14,
        18,
        15,
        19,
        32,
        33,
        34,
        35,
        36,
        37,
        20,
        38,
        21,
        39,
        21,
        40,
        41
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          41
        },
        conformers {
          {
            x {
              { -17614, 10, -4 },
              { 24732, 10, -4 },
              { -25262, 10, -4 },
              { 5082, 10, -4 },
              { -45449, 10, -4 },
              { -47107, 10, -4 },
              { -30667, 10, -4 },
              { -39359, 10, -4 },
              { -23023, 10, -4 },
              { -15411, 10, -4 },
              { -1305, 10, -4 },
              { 4952, 10, -4 },
              { 19095, 10, -4 },
              { 25731, 10, -4 },
              { 18586, 10, -4 },
              { -1446, 10, -4 },
              { -2585, 10, -4 },
              { 26287, 10, -4 },
              { 3912, 10, -3 },
              { 39609, 10, -4 },
              { 46034, 10, -4 },
              { -50271, 10, -4 },
              { -50459, 10, -4 },
              { -43455, 10, -4 },
              { -57723, 10, -4 },
              { -2961, 10, -3 },
              { -2626, 10, -3 },
              { -40319, 10, -4 },
              { -43516, 10, -4 },
              { -26534, 10, -4 },
              { -12405, 10, -4 },
              { -1596, 10, -4 },
              { 395, 10, -3 },
              { -11818, 10, -4 },
              { 3614, 10, -4 },
              { -10908, 10, -4 },
              { -6294, 10, -4 },
              { 21761, 10, -4 },
              { 44318, 10, -4 },
              { 44934, 10, -4 },
              { 56381, 10, -4 }
            },
            y {
              { 10623, 10, -4 },
              { 25472, 10, -4 },
              { 3242, 10, -4 },
              { 16153, 10, -4 },
              { -12874, 10, -4 },
              { -8254, 10, -4 },
              { -14128, 10, -4 },
              { 4633, 10, -4 },
              { -1225, 10, -4 },
              { 6534, 10, -4 },
              { 5081, 10, -4 },
              { -6714, 10, -4 },
              { -8021, 10, -4 },
              { 3037, 10, -4 },
              { 15894, 10, -4 },
              { -19113, 10, -4 },
              { 2846, 10, -3 },
              { -20072, 10, -4 },
              { 2137, 10, -4 },
              { -20988, 10, -4 },
              { -9877, 10, -4 },
              { -5689, 10, -4 },
              { -2251, 10, -3 },
              { -161, 10, -2 },
              { -6727, 10, -4 },
              { -16725, 10, -4 },
              { -22335, 10, -4 },
              { 7474, 10, -4 },
              { 12836, 10, -4 },
              { 683, 10, -3 },
              { -2694, 10, -4 },
              { -27237, 10, -4 },
              { -22413, 10, -4 },
              { -17502, 10, -4 },
              { 36322, 10, -4 },
              { 26536, 10, -4 },
              { 32093, 10, -4 },
              { -29066, 10, -4 },
              { 10683, 10, -4 },
              { -30408, 10, -4 },
              { -10569, 10, -4 }
            },
            z {
              { -21058, 10, -4 },
              { 8558, 10, -4 },
              { -36, 10, -3 },
              { 103, 10, -4 },
              { 12844, 10, -4 },
              { -1607, 10, -4 },
              { 16431, 10, -4 },
              { -4143, 10, -4 },
              { 13477, 10, -4 },
              { -9644, 10, -4 },
              { -5529, 10, -4 },
              { -7655, 10, -4 },
              { -3253, 10, -4 },
              { 2228, 10, -4 },
              { 3897, 10, -4 },
              { -13485, 10, -4 },
              { 2118, 10, -4 },
              { -4286, 10, -4 },
              { 6371, 10, -4 },
              { -153, 10, -4 },
              { 5146, 10, -4 },
              { 19585, 10, -4 },
              { 14274, 10, -4 },
              { -835, 10, -3 },
              { -3837, 10, -4 },
              { 27022, 10, -4 },
              { 10632, 10, -4 },
              { -1467, 10, -3 },
              { 1832, 10, -4 },
              { 20037, 10, -4 },
              { 1557, 10, -3 },
              { -6138, 10, -4 },
              { -22429, 10, -4 },
              { -16566, 10, -4 },
              { 6519, 10, -4 },
              { 8949, 10, -4 },
              { -7514, 10, -4 },
              { -8379, 10, -4 },
              { 1062, 10, -3 },
              { -1103, 10, -4 },
              { 836, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00C9E01900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 563634, 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 { 25395, 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 {
                  "10366900 7 18187087234636868138",
                  "11471102 22 18341898497549722025",
                  "11543360 7 16733277763614219030",
                  "11578080 2 14130720679298418839",
                  "11582403 64 16387249445234896381",
                  "11595378 159 15698008405199265627",
                  "11796584 16 17530680978992969707",
                  "12011746 2 18411705378448384398",
                  "12236239 1 16988837289817811837",
                  "12251169 10 18273496792553984334",
                  "12363563 72 18334307447886475507",
                  "12553582 1 18201145599500550212",
                  "12596602 18 16845567660095489987",
                  "12633257 1 18339657701732692435",
                  "12670546 56 14189288206255993510",
                  "13140716 1 18127393765413133608",
                  "13544653 18 18335145297416725963",
                  "13965767 371 15551674342708279691",
                  "14252887 29 18060141994797787526",
                  "14341114 328 17059791017353081035",
                  "14386348 63 18259985963617573427",
                  "14787075 74 18187651336084538922",
                  "14790565 3 17544198637101915532",
                  "15309172 13 18131067112880275062",
                  "15422964 175 18409732824644416450",
                  "16752209 62 15791997975156678855",
                  "16945 1 18272073999360200820",
                  "1813 80 17702961227393518236",
                  "18785283 64 18264485264558037760",
                  "19862831 5 13695591052781665859",
                  "200 152 18131062732588327599",
                  "20028762 73 17917425475612584799",
                  "20261772 1 18202560687676245430",
                  "20645477 70 18338225050665576989",
                  "21029758 27 18411419467377047020",
                  "21041028 32 18201439138534493360",
                  "21267235 1 18270963445624909262",
                  "22182313 1 17844244013465782780",
                  "23184049 59 18201719552511369766",
                  "2334 1 17838032051952492596",
                  "23493267 7 17824248307387192732",
                  "23557571 272 17603294960174141948",
                  "23559900 14 17749107798566341910",
                  "26918003 58 18261669277417824098",
                  "2748010 2 17912916185416355020",
                  "31174 14 18412545439770754352",
                  "3286 77 18410579500205983337",
                  "465052 167 18412269449272387670",
                  "5104073 3 18055059970871796090",
                  "602551 16 17240197737780477586",
                  "77492 1 16988558035254985533",
                  "9709674 26 18115591598952798163"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 41047, 10, -2 },
                  { 863, 10, -2 },
                  { 248, 10, -2 },
                  { 135, 10, -2 },
                  { 235, 10, -2 },
                  { 99, 10, -2 },
                  { 11, 10, -2 },
                  { -424, 10, -2 },
                  { -258, 10, -2 },
                  { -132, 10, -2 },
                  { -16, 10, -2 },
                  { 108, 10, -2 },
                  { -19, 10, -2 },
                  { 122, 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 { 881872, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2257, 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,
              3,
              4,
              2,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.57",
          "10 0.62",
          "11 0.12",
          "12 -0.17",
          "13 0.03",
          "14 0.09",
          "15 0.54",
          "16 0.14",
          "17 0.3",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "3 -0.66",
          "38 0.15",
          "39 0.15",
          "4 -0.47",
          "40 0.15",
          "41 0.15",
          "8 0.3",
          "9 0.3"
        }
      },
      {
        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 { 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "6 13 14 18 19 20 21 rings",
          "6 3 5 6 7 8 9 rings",
          "6 4 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}