PC-Compounds ::= {
  {
    id {
      id cid 24881257
    },
    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,
        n,
        n,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        15,
        16,
        6,
        58,
        15,
        17,
        44,
        8,
        20,
        25,
        16,
        52,
        8,
        19,
        10,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        16,
        42,
        43,
        21,
        22,
        19,
        23,
        24,
        25,
        26,
        45,
        46,
        23,
        47,
        24,
        48,
        49,
        50,
        51,
        27,
        28,
        29,
        53,
        30,
        54,
        31,
        55,
        31,
        56,
        57
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -24487, 10, -4 },
              { -119405, 10, -4 },
              { -130536, 10, -4 },
              { -14207, 10, -4 },
              { 61518, 10, -4 },
              { -118596, 10, -4 },
              { 46417, 10, -4 },
              { 59355, 10, -4 },
              { -63447, 10, -4 },
              { -75605, 10, -4 },
              { -50384, 10, -4 },
              { -88677, 10, -4 },
              { -38076, 10, -4 },
              { -101011, 10, -4 },
              { -24922, 10, -4 },
              { -11396, 10, -3 },
              { -462, 10, -4 },
              { 26636, 10, -4 },
              { 40579, 10, -4 },
              { 74718, 10, -4 },
              { 9014, 10, -4 },
              { 3611, 10, -4 },
              { 22562, 10, -4 },
              { 1716, 10, -3 },
              { 50057, 10, -4 },
              { 83709, 10, -4 },
              { 89655, 10, -4 },
              { 86078, 10, -4 },
              { 97972, 10, -4 },
              { 94393, 10, -4 },
              { 10034, 10, -3 },
              { -63448, 10, -4 },
              { -64086, 10, -4 },
              { -7508, 10, -3 },
              { -75485, 10, -4 },
              { -49646, 10, -4 },
              { -50535, 10, -4 },
              { -88891, 10, -4 },
              { -89079, 10, -4 },
              { -3756, 10, -3 },
              { -38943, 10, -4 },
              { -10096, 10, -3 },
              { -100857, 10, -4 },
              { -16319, 10, -4 },
              { 79118, 10, -4 },
              { 73662, 10, -4 },
              { 5974, 10, -4 },
              { -3115, 10, -4 },
              { 29702, 10, -4 },
              { 20121, 10, -4 },
              { 49756, 10, -4 },
              { -114921, 10, -4 },
              { 87947, 10, -4 },
              { 81492, 10, -4 },
              { 102614, 10, -4 },
              { 96235, 10, -4 },
              { 106816, 10, -4 },
              { -126994, 10, -4 }
            },
            y {
              { -14553, 10, -4 },
              { 8218, 10, -4 },
              { 8439, 10, -4 },
              { 5818, 10, -4 },
              { -8243, 10, -4 },
              { 1568, 10, -4 },
              { -17231, 10, -4 },
              { -17574, 10, -4 },
              { 4397, 10, -4 },
              { -447, 10, -3 },
              { -3447, 10, -4 },
              { 3283, 10, -4 },
              { 5076, 10, -4 },
              { -54, 10, -2 },
              { -258, 10, -3 },
              { 2201, 10, -4 },
              { 2464, 10, -4 },
              { -4138, 10, -4 },
              { -7551, 10, -4 },
              { -6152, 10, -4 },
              { 12194, 10, -4 },
              { -10566, 10, -4 },
              { 8894, 10, -4 },
              { -13867, 10, -4 },
              { -1682, 10, -4 },
              { 18, 10, -2 },
              { -4354, 10, -4 },
              { 15303, 10, -4 },
              { 2996, 10, -4 },
              { 22655, 10, -4 },
              { 165, 10, -2 },
              { 12949, 10, -4 },
              { 8413, 10, -4 },
              { -8356, 10, -4 },
              { -13108, 10, -4 },
              { -7379, 10, -4 },
              { -12144, 10, -4 },
              { 11878, 10, -4 },
              { 7393, 10, -4 },
              { 13453, 10, -4 },
              { 9274, 10, -4 },
              { -9287, 10, -4 },
              { -14111, 10, -4 },
              { 15542, 10, -4 },
              { -15994, 10, -4 },
              { -1176, 10, -4 },
              { 2239, 10, -3 },
              { -18629, 10, -4 },
              { 1673, 10, -3 },
              { -2409, 10, -3 },
              { 6166, 10, -4 },
              { -423, 10, -3 },
              { -14879, 10, -4 },
              { 20224, 10, -4 },
              { -1797, 10, -4 },
              { 33171, 10, -4 },
              { 22223, 10, -4 },
              { 16825, 10, -4 }
            },
            z {
              { -3812, 10, -4 },
              { -12494, 10, -4 },
              { 12197, 10, -4 },
              { 1715, 10, -4 },
              { 7736, 10, -4 },
              { 9636, 10, -4 },
              { -467, 10, -3 },
              { -1678, 10, -4 },
              { -1932, 10, -4 },
              { -472, 10, -3 },
              { -3512, 10, -4 },
              { -284, 10, -3 },
              { -445, 10, -4 },
              { -5265, 10, -4 },
              { -119, 10, -3 },
              { -326, 10, -3 },
              { 205, 10, -3 },
              { 2688, 10, -4 },
              { 3022, 10, -4 },
              { 13117, 10, -4 },
              { 5231, 10, -4 },
              { -813, 10, -4 },
              { 555, 10, -3 },
              { -494, 10, -4 },
              { 11025, 10, -4 },
              { 3975, 10, -4 },
              { -7041, 10, -4 },
              { 6542, 10, -4 },
              { -15489, 10, -4 },
              { -1907, 10, -4 },
              { -12922, 10, -4 },
              { -8797, 10, -4 },
              { 8254, 10, -4 },
              { -14961, 10, -4 },
              { 2038, 10, -4 },
              { -13728, 10, -4 },
              { 3179, 10, -4 },
              { -9657, 10, -4 },
              { 7325, 10, -4 },
              { -7506, 10, -4 },
              { 9654, 10, -4 },
              { -15519, 10, -4 },
              { 1397, 10, -4 },
              { 3858, 10, -4 },
              { 15153, 10, -4 },
              { 22833, 10, -4 },
              { 7456, 10, -4 },
              { -3375, 10, -4 },
              { 7959, 10, -4 },
              { -2727, 10, -4 },
              { 18459, 10, -4 },
              { 17092, 10, -4 },
              { -9132, 10, -4 },
              { 15078, 10, -4 },
              { -24058, 10, -4 },
              { 88, 10, -4 },
              { -195, 10, -2 },
              { 15611, 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 "017BA86900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 631216, 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 { 45671, 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 {
                  "10674148 151 17022621988564026017",
                  "10883706 142 13190336868310851772",
                  "11211813 74 18271522100843416248",
                  "11409948 35 13470419838132898852",
                  "12013929 2 14836404731707872279",
                  "12089408 11 18260824873762088259",
                  "12522641 33 17203892959517928527",
                  "12559415 86 16916798340560255753",
                  "12559415 90 8862947169574486407",
                  "12664476 115 16008745819116094389",
                  "14251764 46 18410008828233816099",
                  "14344974 52 16008753532972335141",
                  "15061470 23 16805317779005087029",
                  "15065858 18 15936400122988379971",
                  "15840311 113 13829838154406207490",
                  "16087824 20 18343864411977523015",
                  "16728433 110 17748826324159642493",
                  "21057603 199 13470694737868289844",
                  "21362267 2 18189036729358023556",
                  "21362267 20 10807639117778263637",
                  "21362267 313 14780090988527688332",
                  "232437 2 9367344847598238561",
                  "335352 9 18343298184742554463",
                  "4625314 4 13398618481015057353",
                  "5381727 24 9799692602312082693",
                  "67123 10 18409727365936201039",
                  "9663363 56 16515400769185569397"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59545, 10, -2 },
                  { 5188, 10, -2 },
                  { 15, 10, -1 },
                  { 106, 10, -2 },
                  { 11903, 10, -2 },
                  { 15, 10, -2 },
                  { 4, 10, -2 },
                  { 1759, 10, -2 },
                  { 581, 10, -2 },
                  { -355, 10, -2 },
                  { 11, 10, -2 },
                  { -101, 10, -2 },
                  { 13, 10, -2 },
                  { -93, 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 { 124776, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3352, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              44,
              73,
              35,
              68,
              43,
              11,
              78,
              24,
              72,
              55,
              47,
              31,
              3,
              74,
              66,
              64,
              62,
              71,
              46,
              49,
              61,
              41,
              27,
              77,
              65,
              50,
              18,
              9,
              57,
              39,
              70,
              4,
              76,
              37,
              29,
              25,
              69,
              51,
              75,
              40,
              16,
              48,
              21,
              6,
              23,
              56,
              38,
              22,
              63,
              54,
              60,
              5,
              67,
              59,
              34,
              13,
              10,
              58,
              28,
              52,
              26,
              8,
              12,
              53,
              20,
              14,
              30,
              32,
              33,
              42,
              2,
              17,
              19,
              36,
              45,
              7,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.57",
          "13 0.06",
          "14 0.06",
          "15 0.57",
          "16 0.57",
          "17 0.12",
          "18 0.05",
          "19 0.17",
          "2 -0.57",
          "20 0.4",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.3",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.44",
          "30 -0.15",
          "31 -0.15",
          "4 -0.55",
          "44 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.31",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.4",
          "6 -0.39",
          "7 -0.23",
          "8 -0.42"
        }
      },
      {
        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 { 13, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "1 6 donor",
          "3 10 12 14 hydrophobe",
          "3 9 11 13 hydrophobe",
          "5 5 7 8 19 25 rings",
          "6 17 18 21 22 23 24 rings",
          "6 26 27 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 6
    }
  }
}