PC-Compounds ::= {
  {
    id {
      id cid 70595699
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        18,
        25,
        19,
        26,
        13,
        20,
        27,
        21,
        28,
        24,
        29,
        8,
        10,
        13,
        9,
        30,
        31,
        12,
        32,
        33,
        11,
        34,
        35,
        14,
        15,
        16,
        17,
        22,
        19,
        36,
        18,
        37,
        21,
        38,
        23,
        39,
        20,
        20,
        24,
        40,
        41,
        42,
        24,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 28609, 10, -4 },
              { 56144, 10, -4 },
              { 19431, 10, -4 },
              { 51823, 10, -4 },
              { -49264, 10, -4 },
              { -65266, 10, -4 },
              { 5705, 10, -4 },
              { -6219, 10, -4 },
              { -18641, 10, -4 },
              { 1343, 10, -3 },
              { 23628, 10, -4 },
              { -31068, 10, -4 },
              { 9441, 10, -4 },
              { 35309, 10, -4 },
              { 21417, 10, -4 },
              { -34526, 10, -4 },
              { -39092, 10, -4 },
              { 30887, 10, -4 },
              { 4478, 10, -3 },
              { 42568, 10, -4 },
              { -46007, 10, -4 },
              { 508, 10, -4 },
              { -50576, 10, -4 },
              { -54032, 10, -4 },
              { 16421, 10, -4 },
              { 57626, 10, -4 },
              { 50409, 10, -4 },
              { -40529, 10, -4 },
              { -72917, 10, -4 },
              { -4351, 10, -4 },
              { -7975, 10, -4 },
              { -20395, 10, -4 },
              { -17003, 10, -4 },
              { 18642, 10, -4 },
              { 6615, 10, -4 },
              { 36613, 10, -4 },
              { 12163, 10, -4 },
              { -27884, 10, -4 },
              { -36475, 10, -4 },
              { 115, 10, -3 },
              { 3932, 10, -4 },
              { -9833, 10, -4 },
              { -56323, 10, -4 },
              { 16263, 10, -4 },
              { 15999, 10, -4 },
              { 7681, 10, -4 },
              { 67188, 10, -4 },
              { 49838, 10, -4 },
              { 58227, 10, -4 },
              { 58504, 10, -4 },
              { 4085, 10, -3 },
              { 51163, 10, -4 },
              { -40283, 10, -4 },
              { -30527, 10, -4 },
              { -44642, 10, -4 },
              { -81472, 10, -4 },
              { -76976, 10, -4 },
              { -67229, 10, -4 }
            },
            y {
              { -3251, 10, -3 },
              { 5738, 10, -4 },
              { 38043, 10, -4 },
              { -21552, 10, -4 },
              { -22663, 10, -4 },
              { -9329, 10, -4 },
              { 19284, 10, -4 },
              { 12606, 10, -4 },
              { 15493, 10, -4 },
              { 11636, 10, -4 },
              { 2827, 10, -4 },
              { 8853, 10, -4 },
              { 32093, 10, -4 },
              { 838, 10, -3 },
              { -10915, 10, -4 },
              { -3978, 10, -4 },
              { 15543, 10, -4 },
              { -19102, 10, -4 },
              { 191, 10, -4 },
              { -1355, 10, -3 },
              { -1012, 10, -3 },
              { 38843, 10, -4 },
              { 9401, 10, -4 },
              { -3431, 10, -4 },
              { -3737, 10, -3 },
              { 19859, 10, -4 },
              { -23658, 10, -4 },
              { -28797, 10, -4 },
              { -1815, 10, -4 },
              { 1806, 10, -4 },
              { 15576, 10, -4 },
              { 26287, 10, -4 },
              { 12185, 10, -4 },
              { 18614, 10, -4 },
              { 5888, 10, -4 },
              { 19073, 10, -4 },
              { -1467, 10, -3 },
              { -8688, 10, -4 },
              { 25533, 10, -4 },
              { 33703, 10, -4 },
              { 49139, 10, -4 },
              { 3929, 10, -3 },
              { 15188, 10, -4 },
              { -48208, 10, -4 },
              { -35721, 10, -4 },
              { -33293, 10, -4 },
              { 22547, 10, -4 },
              { 25289, 10, -4 },
              { 22861, 10, -4 },
              { -30222, 10, -4 },
              { -28502, 10, -4 },
              { -14176, 10, -4 },
              { -23264, 10, -4 },
              { -30386, 10, -4 },
              { -38697, 10, -4 },
              { -8014, 10, -4 },
              { 732, 10, -3 },
              { 194, 10, -4 }
            },
            z {
              { -1287, 10, -4 },
              { 7238, 10, -4 },
              { -6156, 10, -4 },
              { 9114, 10, -4 },
              { -7395, 10, -4 },
              { 11008, 10, -4 },
              { -6114, 10, -4 },
              { -96, 10, -3 },
              { -9355, 10, -4 },
              { -15821, 10, -4 },
              { -9201, 10, -4 },
              { -3953, 10, -4 },
              { -2027, 10, -4 },
              { -3978, 10, -4 },
              { -8277, 10, -4 },
              { -8195, 10, -4 },
              { 529, 10, -3 },
              { -2126, 10, -4 },
              { 2172, 10, -4 },
              { 3099, 10, -4 },
              { -3192, 10, -4 },
              { 8079, 10, -4 },
              { 1029, 10, -3 },
              { 605, 10, -3 },
              { -6879, 10, -4 },
              { 5875, 10, -4 },
              { 23145, 10, -4 },
              { -16856, 10, -4 },
              { 20413, 10, -4 },
              { -568, 10, -4 },
              { 9426, 10, -4 },
              { -10166, 10, -4 },
              { -19697, 10, -4 },
              { -22498, 10, -4 },
              { -22204, 10, -4 },
              { -5092, 10, -4 },
              { -12512, 10, -4 },
              { -15364, 10, -4 },
              { 8677, 10, -4 },
              { 17704, 10, -4 },
              { 9551, 10, -4 },
              { 464, 10, -3 },
              { 17438, 10, -4 },
              { -5318, 10, -4 },
              { -177, 10, -2 },
              { -1684, 10, -4 },
              { 10486, 10, -4 },
              { 11339, 10, -4 },
              { -4642, 10, -4 },
              { 26455, 10, -4 },
              { 25372, 10, -4 },
              { 28562, 10, -4 },
              { -26307, 10, -4 },
              { -12682, 10, -4 },
              { -19086, 10, -4 },
              { 23292, 10, -4 },
              { 15935, 10, -4 },
              { 29556, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435347300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 123626, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40614, 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 {
                  "10258939 38 17676195888780320468",
                  "10670039 82 8069758377194489767",
                  "1100329 8 18124308574551524388",
                  "12107183 9 18342188748131582129",
                  "12166972 35 17386012728257729062",
                  "12596602 18 17489592285297262803",
                  "12633257 1 18202014252457295685",
                  "146900 427 18130784590453822656",
                  "14863182 85 18336274483311251782",
                  "15250474 111 18199186368548485143",
                  "15537594 2 18338530706709266671",
                  "15927050 60 17764871682212370932",
                  "16110190 28 18272370871494032831",
                  "17492 89 18192993708475557806",
                  "17857418 61 18412542146000161653",
                  "1813 80 17676781885400697325",
                  "18335252 114 9367073215885165801",
                  "1979834 28 18059863817870715711",
                  "20775438 99 12544117742738972185",
                  "21033648 29 16128654158641055719",
                  "21197605 99 18336833073377729130",
                  "21315763 178 18272370897458859567",
                  "23559900 14 18269259305544057761",
                  "314194 84 18335420196466262069",
                  "3680242 22 18409453587298493139",
                  "3737641 26 18269839718338288470",
                  "392239 28 18339353076998060138",
                  "463206 1 18408888464202695115",
                  "5104073 3 18337953389636877761",
                  "613672 6 18194951959732072671",
                  "6823239 73 17559140780900088565"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55661, 10, -2 },
                  { 1608, 10, -2 },
                  { 444, 10, -2 },
                  { 15, 10, -1 },
                  { 1329, 10, -2 },
                  { 35, 10, -2 },
                  { -49, 10, -2 },
                  { -673, 10, -2 },
                  { -866, 10, -2 },
                  { -33, 10, -1 },
                  { 41, 10, -2 },
                  { 57, 10, -2 },
                  { -62, 10, -2 },
                  { -193, 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 { 1157795, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3195, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              77,
              123,
              103,
              53,
              31,
              107,
              160,
              15,
              172,
              127,
              132,
              178,
              173,
              76,
              81,
              35,
              16,
              12,
              159,
              155,
              96,
              186,
              198,
              118,
              48,
              156,
              200,
              150,
              55,
              25,
              19,
              49,
              119,
              101,
              165,
              126,
              85,
              122,
              86,
              37,
              140,
              196,
              152,
              62,
              169,
              36,
              50,
              202,
              90,
              116,
              147,
              11,
              32,
              197,
              72,
              29,
              139,
              129,
              69,
              74,
              26,
              162,
              210,
              180,
              68,
              47,
              187,
              75,
              9,
              21,
              100,
              87,
              115,
              120,
              109,
              209,
              148,
              23,
              204,
              185,
              206,
              61,
              124,
              70,
              60,
              154,
              153,
              20,
              33,
              207,
              67,
              174,
              106,
              137,
              205,
              110,
              56,
              130,
              195,
              168,
              18,
              91,
              27,
              157,
              135,
              39,
              136,
              28,
              94,
              80,
              203,
              166,
              138,
              78,
              6,
              51,
              38,
              46,
              97,
              163,
              183,
              141,
              24,
              199,
              184,
              108,
              164,
              181,
              176,
              5,
              64,
              42,
              43,
              71,
              104,
              167,
              133,
              4,
              45,
              57,
              182,
              117,
              59,
              30,
              79,
              201,
              170,
              114,
              192,
              13,
              95,
              66,
              211,
              142,
              82,
              7,
              73,
              179,
              89,
              194,
              134,
              143,
              102,
              41,
              88,
              105,
              193,
              151,
              208,
              58,
              65,
              10,
              111,
              175,
              125,
              34,
              92,
              17,
              171,
              131,
              40,
              99,
              3,
              44,
              112,
              190,
              145,
              84,
              149,
              144,
              8,
              121,
              146,
              188,
              22,
              191,
              2,
              177,
              63,
              113,
              158,
              161,
              98,
              54,
              83,
              128,
              14,
              189,
              93,
              52
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.36",
          "10 0.44",
          "11 -0.14",
          "12 -0.14",
          "13 0.57",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 0.08",
          "21 0.08",
          "22 0.06",
          "23 -0.15",
          "24 0.08",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "43 0.15",
          "5 -0.36",
          "6 -0.36",
          "7 -0.66",
          "8 0.3",
          "9 0.14"
        }
      },
      {
        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 { 11, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 11 14 15 18 19 20 rings",
          "6 12 16 17 21 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}