PC-Compounds ::= {
  {
    id {
      id cid 69221750
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        18,
        26,
        6,
        7,
        29,
        6,
        10,
        8,
        10,
        6,
        8,
        11,
        9,
        27,
        28,
        13,
        14,
        15,
        12,
        16,
        30,
        21,
        22,
        17,
        31,
        18,
        32,
        19,
        33,
        17,
        34,
        35,
        20,
        20,
        36,
        37,
        23,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 41619, 10, -4 },
              { 1897, 10, -4 },
              { -5176, 10, -4 },
              { -26289, 10, -4 },
              { -19441, 10, -4 },
              { -7848, 10, -4 },
              { 14022, 10, -4 },
              { -28642, 10, -4 },
              { 24756, 10, -4 },
              { -14686, 10, -4 },
              { -22005, 10, -4 },
              { -12238, 10, -4 },
              { -40365, 10, -4 },
              { 28247, 10, -4 },
              { 3123, 10, -3 },
              { -33802, 10, -4 },
              { -4299, 10, -3 },
              { 38209, 10, -4 },
              { 41193, 10, -4 },
              { 44682, 10, -4 },
              { -17493, 10, -4 },
              { -4613, 10, -4 },
              { -15124, 10, -4 },
              { -2242, 10, -4 },
              { -7498, 10, -4 },
              { 34596, 10, -4 },
              { 17392, 10, -4 },
              { 12653, 10, -4 },
              { 2145, 10, -4 },
              { -15185, 10, -4 },
              { -4772, 10, -3 },
              { 22948, 10, -4 },
              { 28601, 10, -4 },
              { -35838, 10, -4 },
              { -52226, 10, -4 },
              { 46234, 10, -4 },
              { 52452, 10, -4 },
              { -23389, 10, -4 },
              { -447, 10, -4 },
              { -19194, 10, -4 },
              { 3684, 10, -4 },
              { -5649, 10, -4 },
              { 38569, 10, -4 },
              { 36444, 10, -4 },
              { 23906, 10, -4 }
            },
            y {
              { 10753, 10, -4 },
              { -20738, 10, -4 },
              { 1017, 10, -4 },
              { 4656, 10, -4 },
              { -17676, 10, -4 },
              { -12177, 10, -4 },
              { -15867, 10, -4 },
              { -8582, 10, -4 },
              { -14831, 10, -4 },
              { 8735, 10, -4 },
              { -31497, 10, -4 },
              { 22922, 10, -4 },
              { -13712, 10, -4 },
              { -2369, 10, -4 },
              { -26335, 10, -4 },
              { -36347, 10, -4 },
              { -27443, 10, -4 },
              { -1408, 10, -4 },
              { -25374, 10, -4 },
              { -1291, 10, -3 },
              { 309, 10, -2 },
              { 2869, 10, -3 },
              { 44647, 10, -4 },
              { 42435, 10, -4 },
              { 50414, 10, -4 },
              { 22096, 10, -4 },
              { -2294, 10, -3 },
              { -6385, 10, -4 },
              { -30287, 10, -4 },
              { -38796, 10, -4 },
              { -6953, 10, -4 },
              { 6259, 10, -4 },
              { -36101, 10, -4 },
              { -47012, 10, -4 },
              { -31146, 10, -4 },
              { -34329, 10, -4 },
              { -12226, 10, -4 },
              { 26699, 10, -4 },
              { 22759, 10, -4 },
              { 50859, 10, -4 },
              { 46931, 10, -4 },
              { 61116, 10, -4 },
              { 30912, 10, -4 },
              { 23537, 10, -4 },
              { 21591, 10, -4 }
            },
            z {
              { -12037, 10, -4 },
              { 12702, 10, -4 },
              { 7196, 10, -4 },
              { -3835, 10, -4 },
              { 1599, 10, -4 },
              { 6998, 10, -4 },
              { 18428, 10, -4 },
              { -3868, 10, -4 },
              { 7949, 10, -4 },
              { 1694, 10, -4 },
              { 1509, 10, -4 },
              { 1688, 10, -4 },
              { -9366, 10, -4 },
              { 2747, 10, -4 },
              { 3439, 10, -4 },
              { -405, 10, -3 },
              { -9493, 10, -4 },
              { -6967, 10, -4 },
              { -6276, 10, -4 },
              { -11479, 10, -4 },
              { -8475, 10, -4 },
              { 11844, 10, -4 },
              { -8484, 10, -4 },
              { 11837, 10, -4 },
              { 1672, 10, -4 },
              { -6974, 10, -4 },
              { 26115, 10, -4 },
              { 23779, 10, -4 },
              { 9323, 10, -4 },
              { 575, 10, -3 },
              { -13689, 10, -4 },
              { 6635, 10, -4 },
              { 7416, 10, -4 },
              { -4116, 10, -4 },
              { -13847, 10, -4 },
              { -9789, 10, -4 },
              { -19044, 10, -4 },
              { -16588, 10, -4 },
              { 1995, 10, -3 },
              { -16409, 10, -4 },
              { 19751, 10, -4 },
              { 1665, 10, -4 },
              { -12111, 10, -4 },
              { 3726, 10, -4 },
              { -9314, 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 "04203D7600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 97331, 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 { 40769, 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 {
                  "10940486 97 18048882888666616742",
                  "11045515 52 18410013277487527935",
                  "12173636 292 17979058397816185887",
                  "12553582 1 18410566314846763155",
                  "12788726 201 18263638477079252307",
                  "13402501 40 17762334013364586312",
                  "13690498 29 18126593174904037646",
                  "138480 1 15457339229699092121",
                  "13965767 371 16533386274505832200",
                  "14790565 3 18196092141059957761",
                  "14955137 171 18337410313346435091",
                  "15210252 30 17969499497059281092",
                  "15297060 5 17264399947540228872",
                  "15420108 30 17326594922308686914",
                  "15475509 8 18273498958103841999",
                  "15664445 248 18195238056077606874",
                  "19930381 70 18122627429303004300",
                  "20642791 105 17831274139538694649",
                  "20775438 99 17838007720635993261",
                  "21033650 10 18191889837773046222",
                  "2132832 1 18043226017026121618",
                  "22907989 373 18268139873208590813",
                  "23557571 272 18200010886020266170",
                  "23559900 14 17689992762426991669",
                  "24771750 20 17468199285609307605",
                  "3298306 158 17113260499075546916",
                  "340366 18 17472704628762102926",
                  "397830 11 14383527320725100361",
                  "4353968 344 18341061787620414908",
                  "463206 1 18120944059795052318",
                  "474 4 16968012238634672689",
                  "532947 4 17690841585071221409",
                  "5895379 119 18264764356033406882",
                  "6669772 16 17116918565776140261",
                  "7164475 11 18410570644105095550",
                  "9981440 41 17402318279560472537"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51426, 10, -2 },
                  { 783, 10, -2 },
                  { 677, 10, -2 },
                  { 127, 10, -2 },
                  { 599, 10, -2 },
                  { 79, 10, -1 },
                  { 21, 10, -2 },
                  { -694, 10, -2 },
                  { -38, 10, -1 },
                  { -51, 10, -1 },
                  { 2, 10, -2 },
                  { 46, 10, -2 },
                  { 6, 10, -2 },
                  { -81, 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 { 1139664, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2727, 10, -1 }
              }
            }
          }
        },
        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 {
              2,
              16,
              34,
              30,
              40,
              24,
              6,
              10,
              17,
              37,
              5,
              7,
              35,
              14,
              21,
              32,
              38,
              13,
              8,
              12,
              26,
              28,
              29,
              9,
              3,
              36,
              31,
              15,
              39,
              33,
              20,
              1,
              4,
              25,
              19,
              18,
              22,
              27,
              11,
              23
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.36",
          "10 0.62",
          "11 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.87",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.28",
          "29 0.4",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "6 0.41",
          "7 0.51",
          "8 0.31",
          "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 { 5, 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 donor",
          "3 2 3 6 cation",
          "3 3 4 10 cation",
          "6 12 21 22 23 24 25 rings",
          "6 3 4 5 6 8 10 rings",
          "6 5 8 11 13 16 17 rings",
          "6 9 14 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 3
    }
  }
}