PC-Compounds ::= {
  {
    id {
      id cid 68632256
    },
    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
      },
      element {
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        15,
        24,
        17,
        27,
        4,
        9,
        18,
        10,
        11,
        14,
        33,
        8,
        9,
        10,
        11,
        13,
        14,
        12,
        16,
        19,
        20,
        15,
        34,
        35,
        17,
        17,
        36,
        37,
        38,
        39,
        22,
        40,
        23,
        41,
        22,
        23,
        25,
        42,
        43,
        26,
        44,
        45,
        33,
        46,
        47,
        28,
        29,
        48,
        49,
        50,
        30,
        51,
        31,
        52,
        32,
        53,
        32,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 16826, 10, -4 },
              { 7985, 10, -4 },
              { -48899, 10, -4 },
              { -41255, 10, -4 },
              { -36744, 10, -4 },
              { 37533, 10, -4 },
              { -28743, 10, -4 },
              { -19088, 10, -4 },
              { -41992, 10, -4 },
              { -29011, 10, -4 },
              { -23766, 10, -4 },
              { -18045, 10, -4 },
              { -5454, 10, -4 },
              { -46031, 10, -4 },
              { 3654, 10, -4 },
              { -14352, 10, -4 },
              { -796, 10, -4 },
              { -63099, 10, -4 },
              { -10891, 10, -4 },
              { -14583, 10, -4 },
              { 319, 10, -3 },
              { -273, 10, -4 },
              { -3966, 10, -4 },
              { 21836, 10, -4 },
              { 14539, 10, -4 },
              { 36423, 10, -4 },
              { 14093, 10, -4 },
              { 40409, 10, -4 },
              { 45998, 10, -4 },
              { 5397, 10, -3 },
              { 59559, 10, -4 },
              { 63545, 10, -4 },
              { 27427, 10, -4 },
              { -2171, 10, -4 },
              { -5627, 10, -3 },
              { -17585, 10, -4 },
              { -68414, 10, -4 },
              { -65788, 10, -4 },
              { -65478, 10, -4 },
              { -13454, 10, -4 },
              { -20052, 10, -4 },
              { 5232, 10, -4 },
              { -1359, 10, -4 },
              { 16694, 10, -4 },
              { 2044, 10, -3 },
              { 15222, 10, -4 },
              { 12556, 10, -4 },
              { 20882, 10, -4 },
              { 6516, 10, -4 },
              { 19878, 10, -4 },
              { 33043, 10, -4 },
              { 43017, 10, -4 },
              { 57073, 10, -4 },
              { 67016, 10, -4 },
              { 74104, 10, -4 }
            },
            y {
              { -16336, 10, -4 },
              { -42646, 10, -4 },
              { 5833, 10, -4 },
              { 1687, 10, -3 },
              { -28625, 10, -4 },
              { 36995, 10, -4 },
              { -2025, 10, -4 },
              { -12093, 10, -4 },
              { -5786, 10, -4 },
              { 12067, 10, -4 },
              { -25414, 10, -4 },
              { 21379, 10, -4 },
              { -9024, 10, -4 },
              { -19, 10, -1 },
              { -19284, 10, -4 },
              { -354, 10, -2 },
              { -3246, 10, -3 },
              { 7157, 10, -4 },
              { 24885, 10, -4 },
              { 26876, 10, -4 },
              { 39381, 10, -4 },
              { 33886, 10, -4 },
              { 35877, 10, -4 },
              { -4753, 10, -4 },
              { 49008, 10, -4 },
              { -6708, 10, -4 },
              { -48534, 10, -4 },
              { -1254, 10, -3 },
              { -2693, 10, -4 },
              { -1436, 10, -3 },
              { -4514, 10, -4 },
              { -10347, 10, -4 },
              { 42328, 10, -4 },
              { 1276, 10, -4 },
              { -22239, 10, -4 },
              { -45795, 10, -4 },
              { 2271, 10, -4 },
              { 17747, 10, -4 },
              { 2384, 10, -4 },
              { 20676, 10, -4 },
              { 24234, 10, -4 },
              { 36518, 10, -4 },
              { 40073, 10, -4 },
              { -2879, 10, -4 },
              { 4039, 10, -4 },
              { 54885, 10, -4 },
              { 56319, 10, -4 },
              { -56404, 10, -4 },
              { -53012, 10, -4 },
              { -41079, 10, -4 },
              { -15739, 10, -4 },
              { 185, 10, -3 },
              { -1891, 10, -3 },
              { -1392, 10, -4 },
              { -11765, 10, -4 }
            },
            z {
              { -7576, 10, -4 },
              { -8433, 10, -4 },
              { 4396, 10, -4 },
              { 4141, 10, -4 },
              { -356, 10, -4 },
              { -6385, 10, -4 },
              { 635, 10, -4 },
              { -1694, 10, -4 },
              { 2361, 10, -4 },
              { 1854, 10, -4 },
              { -2086, 10, -4 },
              { 937, 10, -4 },
              { -3538, 10, -4 },
              { 1878, 10, -4 },
              { -58, 10, -2 },
              { -4372, 10, -4 },
              { -6217, 10, -4 },
              { 6701, 10, -4 },
              { 12386, 10, -4 },
              { -11407, 10, -4 },
              { -852, 10, -4 },
              { 11492, 10, -4 },
              { -12302, 10, -4 },
              { -92, 10, -3 },
              { -181, 10, -3 },
              { 2005, 10, -4 },
              { 303, 10, -3 },
              { 14032, 10, -4 },
              { -731, 10, -3 },
              { 16745, 10, -4 },
              { -4598, 10, -4 },
              { 7431, 10, -4 },
              { -4367, 10, -4 },
              { -3539, 10, -4 },
              { 3187, 10, -4 },
              { -4753, 10, -4 },
              { -1502, 10, -4 },
              { 705, 10, -3 },
              { 16238, 10, -4 },
              { 2208, 10, -3 },
              { -20428, 10, -4 },
              { 20485, 10, -4 },
              { -21983, 10, -4 },
              { 8608, 10, -4 },
              { -7335, 10, -4 },
              { 7431, 10, -4 },
              { -975, 10, -3 },
              { -367, 10, -4 },
              { 9537, 10, -4 },
              { 8577, 10, -4 },
              { 21355, 10, -4 },
              { -16722, 10, -4 },
              { 26106, 10, -4 },
              { -11852, 10, -4 },
              { 9541, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04173EC000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1069418, 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 { 50877, 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 {
                  "10006869 2 18053941758613540719",
                  "10256941 240 17468166987645976548",
                  "10581848 127 17910976650525628681",
                  "10670039 82 18267032674333497798",
                  "1100329 8 18411704321881031301",
                  "11513181 2 17843128266376500614",
                  "11578080 2 10912032829376394409",
                  "11963148 33 17330272187878414491",
                  "12156800 1 15910277955193756032",
                  "13140716 1 18338521944960034567",
                  "13402501 40 18201716219701150818",
                  "14068700 675 18058154189744644247",
                  "14117953 113 18340207375778723325",
                  "14466204 15 18411698777105035322",
                  "14790565 3 18340215201509602101",
                  "15001296 14 18335142046438122140",
                  "15320467 1 18410858720351562260",
                  "15927050 60 17835808873236514996",
                  "15961568 22 18339642226659718726",
                  "16112460 7 18198922451049921105",
                  "16628084 112 17980191204674792351",
                  "17627616 140 18048883197445208948",
                  "19319366 153 17821730550967648410",
                  "19611394 137 18115606944708066667",
                  "20642791 178 18336844069036961829",
                  "20764821 26 18340200890230172588",
                  "21033648 29 17702930522583291642",
                  "21796203 349 17976016233657185600",
                  "22311459 1 18411419488962380235",
                  "24771293 8 18201159829133624201",
                  "25019877 29 17275099543965976231",
                  "3504750 166 18196065804363067146",
                  "463206 1 18192717963038545752",
                  "469060 322 18340217275472443649",
                  "474144 1 17968959568436223100",
                  "56638632 33 18341044237118680769",
                  "57676310 188 18046351005715312756",
                  "9961470 85 18126836329850178072"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64746, 10, -2 },
                  { 1142, 10, -2 },
                  { 71, 10, -1 },
                  { 109, 10, -2 },
                  { 615, 10, -2 },
                  { 336, 10, -2 },
                  { 18, 10, -2 },
                  { -319, 10, -2 },
                  { 323, 10, -2 },
                  { 205, 10, -2 },
                  { -124, 10, -2 },
                  { 71, 10, -2 },
                  { 21, 10, -2 },
                  { -122, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 144143, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 346, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              60,
              59,
              15,
              7,
              17,
              45,
              46,
              22,
              33,
              18,
              24,
              23,
              55,
              29,
              37,
              58,
              25,
              53,
              20,
              64,
              14,
              21,
              40,
              10,
              47,
              4,
              38,
              49,
              13,
              9,
              5,
              50,
              27,
              35,
              30,
              16,
              57,
              3,
              34,
              39,
              28,
              2,
              36,
              42,
              61,
              41,
              32,
              19,
              62,
              43,
              44,
              56,
              12,
              63,
              26,
              48,
              6,
              54,
              31,
              52,
              11,
              51,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.36",
          "10 0.23",
          "11 0.31",
          "12 0.05",
          "13 -0.15",
          "14 0.16",
          "15 0.08",
          "16 -0.15",
          "17 0.08",
          "18 0.26",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 0.42",
          "25 0.34",
          "26 -0.14",
          "27 0.28",
          "28 -0.15",
          "29 -0.15",
          "3 0.31",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.36",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.71",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.62",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.56",
          "9 -0.15"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 3 4 7 9 10 rings",
          "6 12 19 20 21 22 23 rings",
          "6 26 28 29 30 31 32 rings",
          "6 5 7 8 9 11 14 rings",
          "6 8 11 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}