PC-Compounds ::= {
  {
    id {
      id cid 857537
    },
    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,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        15,
        20,
        23,
        16,
        9,
        10,
        13,
        6,
        9,
        13,
        16,
        17,
        39,
        9,
        11,
        12,
        25,
        14,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        16,
        37,
        38,
        18,
        19,
        21,
        40,
        22,
        41,
        21,
        22,
        42,
        43,
        24,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        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
      }
    },
    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 {
              { -15516, 10, -4 },
              { 70376, 10, -4 },
              { 10933, 10, -4 },
              { -41858, 10, -4 },
              { -48596, 10, -4 },
              { -35185, 10, -4 },
              { 1578, 10, -3 },
              { -65893, 10, -4 },
              { -5241, 10, -3 },
              { -42043, 10, -4 },
              { -7358, 10, -3 },
              { -7467, 10, -3 },
              { -31731, 10, -4 },
              { -38773, 10, -4 },
              { -6931, 10, -4 },
              { 7531, 10, -4 },
              { 29514, 10, -4 },
              { 3607, 10, -3 },
              { 36688, 10, -4 },
              { 56975, 10, -4 },
              { 49801, 10, -4 },
              { 50419, 10, -4 },
              { 75391, 10, -4 },
              { 87709, 10, -4 },
              { -65034, 10, -4 },
              { -34923, 10, -4 },
              { -51873, 10, -4 },
              { -75479, 10, -4 },
              { -83214, 10, -4 },
              { -67807, 10, -4 },
              { -69812, 10, -4 },
              { -8435, 10, -3 },
              { -76493, 10, -4 },
              { -45898, 10, -4 },
              { -39088, 10, -4 },
              { -28768, 10, -4 },
              { -7532, 10, -4 },
              { -11452, 10, -4 },
              { 11289, 10, -4 },
              { 30611, 10, -4 },
              { 32335, 10, -4 },
              { 54565, 10, -4 },
              { 55969, 10, -4 },
              { 77989, 10, -4 },
              { 68085, 10, -4 },
              { 91893, 10, -4 },
              { 95375, 10, -4 },
              { 85298, 10, -4 }
            },
            y {
              { -1086, 10, -4 },
              { 1824, 10, -4 },
              { -21217, 10, -4 },
              { 5039, 10, -4 },
              { -9762, 10, -4 },
              { -11893, 10, -4 },
              { -6716, 10, -4 },
              { 6343, 10, -4 },
              { 424, 10, -4 },
              { 16113, 10, -4 },
              { 5573, 10, -4 },
              { 316, 10, -4 },
              { -2972, 10, -4 },
              { 29322, 10, -4 },
              { -14506, 10, -4 },
              { -1469, 10, -3 },
              { -4564, 10, -4 },
              { 3783, 10, -4 },
              { -1076, 10, -3 },
              { -263, 10, -4 },
              { 5934, 10, -4 },
              { -861, 10, -3 },
              { 14418, 10, -4 },
              { 17948, 10, -4 },
              { 17074, 10, -4 },
              { 14075, 10, -4 },
              { 16606, 10, -4 },
              { -4829, 10, -4 },
              { 10729, 10, -4 },
              { 10279, 10, -4 },
              { 1255, 10, -4 },
              { 5409, 10, -4 },
              { -10341, 10, -4 },
              { 31633, 10, -4 },
              { 37475, 10, -4 },
              { 29146, 10, -4 },
              { -13138, 10, -4 },
              { -24164, 10, -4 },
              { -1813, 10, -4 },
              { 8627, 10, -4 },
              { -17357, 10, -4 },
              { 12278, 10, -4 },
              { -13461, 10, -4 },
              { 13707, 10, -4 },
              { 22472, 10, -4 },
              { 27523, 10, -4 },
              { 10204, 10, -4 },
              { 18559, 10, -4 }
            },
            z {
              { -7565, 10, -4 },
              { -89, 10, -4 },
              { -1329, 10, -3 },
              { -4307, 10, -4 },
              { 10331, 10, -4 },
              { 784, 10, -3 },
              { 4608, 10, -4 },
              { 2293, 10, -4 },
              { 296, 10, -3 },
              { -13582, 10, -4 },
              { 1571, 10, -3 },
              { -8948, 10, -4 },
              { -79, 10, -3 },
              { -6831, 10, -4 },
              { 1012, 10, -4 },
              { -3456, 10, -4 },
              { 3423, 10, -4 },
              { 12472, 10, -4 },
              { -6811, 10, -4 },
              { 1057, 10, -4 },
              { 11289, 10, -4 },
              { -7993, 10, -4 },
              { 4364, 10, -4 },
              { -3697, 10, -4 },
              { 189, 10, -4 },
              { -21643, 10, -4 },
              { -18353, 10, -4 },
              { 18585, 10, -4 },
              { 14973, 10, -4 },
              { 23745, 10, -4 },
              { -18713, 10, -4 },
              { -9469, 10, -4 },
              { -7168, 10, -4 },
              { 1151, 10, -4 },
              { -14127, 10, -4 },
              { -2384, 10, -4 },
              { 1186, 10, -3 },
              { -1478, 10, -4 },
              { 12315, 10, -4 },
              { 2053, 10, -3 },
              { -14183, 10, -4 },
              { 18704, 10, -4 },
              { -15978, 10, -4 },
              { 14983, 10, -4 },
              { 2896, 10, -4 },
              { -468, 10, -4 },
              { -2611, 10, -4 },
              { -14361, 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 "000D15C100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 518631, 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 { 43178, 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 18260546736280882602",
                  "10369192 42 18272369775944946485",
                  "106641 1 17313106375261323161",
                  "11315181 36 17313104151291417429",
                  "12236239 1 16272206371637290483",
                  "12596602 18 16805598127492674921",
                  "13073987 5 17822853065865105699",
                  "13177829 20 16588025731759392416",
                  "13668630 136 12607406602727781756",
                  "14933364 13 18343302565308379530",
                  "15183329 4 15051737486431613478",
                  "15188451 53 9511469922868099510",
                  "15690457 1 13262681465059300633",
                  "15716309 27 12324242771461143418",
                  "1577012 14 15985115076230646595",
                  "20281389 69 18334293154704591728",
                  "21033648 29 18271792523718878232",
                  "21150785 3 16559030501732787623",
                  "22224240 67 18113616798095542010",
                  "29717793 49 13973970930937122400",
                  "3663271 9 17167856448763645480",
                  "4073 2 18341336659946299615",
                  "5104073 3 17897726462306315275",
                  "5758199 1 18343866615042837211",
                  "59682541 35 18187369861017852593",
                  "636775 72 18262235522387544261",
                  "9953998 17 17022902384343590506"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 4661, 10, -1 },
                  { 2523, 10, -2 },
                  { 191, 10, -2 },
                  { 121, 10, -2 },
                  { 1417, 10, -2 },
                  { 83, 10, -2 },
                  { 1, 10, -1 },
                  { 1244, 10, -2 },
                  { 263, 10, -2 },
                  { 9, 10, -2 },
                  { -55, 10, -2 },
                  { -88, 10, -2 },
                  { 6, 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 { 945502, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2754, 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,
              26,
              54,
              27,
              17,
              2,
              37,
              13,
              48,
              67,
              34,
              3,
              68,
              56,
              45,
              23,
              18,
              36,
              66,
              21,
              31,
              61,
              35,
              7,
              52,
              30,
              32,
              64,
              29,
              53,
              16,
              20,
              55,
              25,
              58,
              43,
              41,
              9,
              24,
              33,
              65,
              63,
              62,
              57,
              69,
              60,
              46,
              47,
              50,
              19,
              42,
              10,
              8,
              38,
              15,
              28,
              4,
              49,
              11,
              59,
              44,
              51,
              6,
              5,
              12,
              39,
              22,
              40,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.29",
          "10 0.26",
          "13 0.24",
          "15 0.29",
          "16 0.57",
          "17 0.12",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "3 -0.57",
          "39 0.37",
          "4 0.05",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.55",
          "8 0.18",
          "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 { 9, 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 7 donor",
          "3 4 5 9 cation",
          "3 4 6 13 cation",
          "3 8 11 12 hydrophobe",
          "5 4 5 6 9 13 rings",
          "6 17 18 19 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}