PC-Compounds ::= {
  {
    id {
      id cid 70638813
    },
    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
      },
      element {
        o,
        o,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        19
      },
      aid2 {
        18,
        37,
        18,
        4,
        5,
        20,
        21,
        6,
        22,
        23,
        7,
        24,
        25,
        8,
        26,
        27,
        9,
        10,
        11,
        12,
        13,
        18,
        14,
        28,
        16,
        29,
        17,
        30,
        15,
        31,
        15,
        32,
        33,
        19,
        34,
        19,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 27684, 10, -4 },
              { 23341, 10, -4 },
              { 2353, 10, -4 },
              { -12136, 10, -4 },
              { 12429, 10, -4 },
              { -22208, 10, -4 },
              { 26747, 10, -4 },
              { -36578, 10, -4 },
              { 33939, 10, -4 },
              { 32784, 10, -4 },
              { -43856, 10, -4 },
              { -42588, 10, -4 },
              { 47169, 10, -4 },
              { 46015, 10, -4 },
              { 53208, 10, -4 },
              { -57147, 10, -4 },
              { -55877, 10, -4 },
              { 27879, 10, -4 },
              { -63157, 10, -4 },
              { 3195, 10, -4 },
              { 4763, 10, -4 },
              { -12991, 10, -4 },
              { -14636, 10, -4 },
              { 11338, 10, -4 },
              { 9841, 10, -4 },
              { -20941, 10, -4 },
              { -19979, 10, -4 },
              { 2731, 10, -3 },
              { -39277, 10, -4 },
              { -37013, 10, -4 },
              { 52917, 10, -4 },
              { 50716, 10, -4 },
              { 63511, 10, -4 },
              { -62813, 10, -4 },
              { -60557, 10, -4 },
              { -73504, 10, -4 },
              { 23577, 10, -4 }
            },
            y {
              { -24069, 10, -4 },
              { -23227, 10, -4 },
              { 4009, 10, -4 },
              { 2942, 10, -4 },
              { 5761, 10, -4 },
              { 1171, 10, -4 },
              { 6724, 10, -4 },
              { 911, 10, -4 },
              { -4673, 10, -4 },
              { 1928, 10, -3 },
              { 12783, 10, -4 },
              { -11201, 10, -4 },
              { -3514, 10, -4 },
              { 2044, 10, -3 },
              { 9043, 10, -4 },
              { 12541, 10, -4 },
              { -11445, 10, -4 },
              { -17905, 10, -4 },
              { 427, 10, -4 },
              { 12497, 10, -4 },
              { -4959, 10, -4 },
              { -5498, 10, -4 },
              { 11967, 10, -4 },
              { -2268, 10, -4 },
              { 14888, 10, -4 },
              { 9262, 10, -4 },
              { -8081, 10, -4 },
              { 2826, 10, -3 },
              { 22285, 10, -4 },
              { -20513, 10, -4 },
              { -12305, 10, -4 },
              { 30217, 10, -4 },
              { 9947, 10, -4 },
              { 21785, 10, -4 },
              { -20876, 10, -4 },
              { 237, 10, -4 },
              { -32964, 10, -4 }
            },
            z {
              { 10884, 10, -4 },
              { -11412, 10, -4 },
              { 254, 10, -3 },
              { -2396, 10, -4 },
              { -8886, 10, -4 },
              { 9031, 10, -4 },
              { -4241, 10, -4 },
              { 4456, 10, -4 },
              { -645, 10, -4 },
              { -3575, 10, -4 },
              { 3643, 10, -4 },
              { 1038, 10, -4 },
              { 3618, 10, -4 },
              { 688, 10, -4 },
              { 4284, 10, -4 },
              { -587, 10, -4 },
              { -3192, 10, -4 },
              { -1243, 10, -4 },
              { -4005, 10, -4 },
              { 9448, 10, -4 },
              { 8367, 10, -4 },
              { -9357, 10, -4 },
              { -8118, 10, -4 },
              { -16259, 10, -4 },
              { -1443, 10, -3 },
              { 16344, 10, -4 },
              { 14503, 10, -4 },
              { -6315, 10, -4 },
              { 626, 10, -3 },
              { 1611, 10, -4 },
              { 6421, 10, -4 },
              { 1212, 10, -4 },
              { 7597, 10, -4 },
              { -1225, 10, -4 },
              { -5859, 10, -4 },
              { -7301, 10, -4 },
              { 1039, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435DCDD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 500125, 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 { 30504, 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 {
                  "10595046 47 18412262852782609889",
                  "10835480 77 18411694383886410237",
                  "10912923 1 18131356280665353609",
                  "12107183 9 17763748685243997585",
                  "12236239 1 18202563977594385013",
                  "12596602 18 18060701710229092449",
                  "13073987 5 18410015412603297473",
                  "13167823 11 18413107251921852111",
                  "13533116 47 18410292475815119395",
                  "13583140 156 18271810189451960393",
                  "13836976 161 18411423938421859732",
                  "1420 363 13614525177505547589",
                  "14251718 22 18343864442005280017",
                  "14528608 73 18341615944472994612",
                  "15183329 4 18410573955920506673",
                  "15375358 24 18040441013732638370",
                  "17834072 33 18413670227439153921",
                  "17844677 252 18410018702253243101",
                  "17857418 61 18411978066354296555",
                  "19489759 90 18407759253287283689",
                  "20157964 124 18410856542987499701",
                  "20511986 3 18341316856225689191",
                  "20645477 70 18412266103693019014",
                  "220451 1 18341341045718818541",
                  "22224240 67 18336259133372468080",
                  "23402539 116 18334572460686258629",
                  "23536379 177 18409166610843138361",
                  "23557571 272 16370717093703861678",
                  "23559900 14 18270111435518801785",
                  "239999 70 18272658930871899358",
                  "300161 21 18411979161534033769",
                  "3004659 81 18410294674875343443",
                  "33824 294 18335421266435449186",
                  "34797466 226 17632305613433587557",
                  "4073 2 18041003985171660195",
                  "4214541 1 18410294696993881453",
                  "42630746 31 18410293610166533150",
                  "4340502 62 18342737446665583454",
                  "5104073 3 18336837403241970211",
                  "5283173 99 18261949640404888757",
                  "542803 24 17275109431423483977",
                  "59755656 215 18335143072845193438",
                  "67856867 119 18338797939553720517",
                  "7495541 125 17775000228043599329",
                  "8272917 22 18413111636961908342",
                  "9971528 1 17894353275958417253"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37927, 10, -2 },
                  { 1584, 10, -2 },
                  { 207, 10, -2 },
                  { 87, 10, -2 },
                  { 1493, 10, -2 },
                  { 7, 10, -1 },
                  { 0, 10, 0 },
                  { -243, 10, -2 },
                  { 21, 10, -2 },
                  { -211, 10, -2 },
                  { -6, 10, -2 },
                  { -17, 10, -2 },
                  { 16, 10, -2 },
                  { -27, 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 { 797887, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2129, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              43,
              26,
              2,
              42,
              8,
              41,
              20,
              16,
              3,
              5,
              7,
              32,
              40,
              11,
              6,
              31,
              12,
              37,
              38,
              10,
              23,
              34,
              36,
              28,
              19,
              30,
              15,
              9,
              14,
              13,
              33,
              35,
              29,
              17,
              25,
              24,
              39,
              21,
              22,
              4,
              18,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.65",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.63",
          "19 -0.15",
          "2 -0.57",
          "28 0.15",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.5",
          "5 0.14",
          "6 0.14",
          "7 -0.14",
          "8 -0.14",
          "9 0.09"
        }
      },
      {
        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 { 6, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 18 anion",
          "4 3 4 5 6 hydrophobe",
          "6 7 9 10 13 14 15 rings",
          "6 8 11 12 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}