PC-Compounds ::= {
  {
    id {
      id cid 56592091
    },
    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
      },
      element {
        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,
        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,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        18,
        26,
        19,
        27,
        4,
        9,
        17,
        11,
        12,
        15,
        25,
        28,
        9,
        10,
        11,
        15,
        12,
        14,
        13,
        16,
        20,
        21,
        18,
        29,
        30,
        19,
        31,
        25,
        32,
        33,
        19,
        22,
        34,
        23,
        35,
        24,
        36,
        24,
        37,
        28,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 10003, 10, -4 },
              { -1539, 10, -3 },
              { -17828, 10, -4 },
              { -4528, 10, -4 },
              { -3512, 10, -3 },
              { -37811, 10, -4 },
              { 67639, 10, -4 },
              { -10076, 10, -4 },
              { -21769, 10, -4 },
              { -11022, 10, -4 },
              { 159, 10, -4 },
              { -24016, 10, -4 },
              { 1442, 10, -3 },
              { 419, 10, -4 },
              { -34253, 10, -4 },
              { -25063, 10, -4 },
              { -26403, 10, -4 },
              { -1037, 10, -4 },
              { -1377, 10, -3 },
              { 21951, 10, -4 },
              { 20686, 10, -4 },
              { 35749, 10, -4 },
              { 34485, 10, -4 },
              { 42017, 10, -4 },
              { -32772, 10, -4 },
              { 22668, 10, -4 },
              { -15494, 10, -4 },
              { 56156, 10, -4 },
              { 10116, 10, -4 },
              { -43545, 10, -4 },
              { -34921, 10, -4 },
              { -33912, 10, -4 },
              { -20365, 10, -4 },
              { 17215, 10, -4 },
              { 14954, 10, -4 },
              { 41485, 10, -4 },
              { 39226, 10, -4 },
              { 30308, 10, -4 },
              { 23695, 10, -4 },
              { 2466, 10, -3 },
              { -23828, 10, -4 },
              { -6019, 10, -4 },
              { -16787, 10, -4 }
            },
            y {
              { -37606, 10, -4 },
              { -48846, 10, -4 },
              { 26351, 10, -4 },
              { 28133, 10, -4 },
              { -6037, 10, -4 },
              { 45421, 10, -4 },
              { 7002, 10, -4 },
              { 6019, 10, -4 },
              { 13339, 10, -4 },
              { -7989, 10, -4 },
              { 15763, 10, -4 },
              { -13527, 10, -4 },
              { 13901, 10, -4 },
              { -16064, 10, -4 },
              { 7397, 10, -4 },
              { -273, 10, -2 },
              { 37824, 10, -4 },
              { -29796, 10, -4 },
              { -35405, 10, -4 },
              { 11514, 10, -4 },
              { 14489, 10, -4 },
              { 9715, 10, -4 },
              { 1269, 10, -3 },
              { 10304, 10, -4 },
              { 42052, 10, -4 },
              { -3104, 10, -3 },
              { -56785, 10, -4 },
              { 8482, 10, -4 },
              { -11341, 10, -4 },
              { 1281, 10, -3 },
              { -31934, 10, -4 },
              { 35159, 10, -4 },
              { 45953, 10, -4 },
              { 11016, 10, -4 },
              { 16332, 10, -4 },
              { 7859, 10, -4 },
              { 13174, 10, -4 },
              { -38763, 10, -4 },
              { -24049, 10, -4 },
              { -26302, 10, -4 },
              { -53893, 10, -4 },
              { -55793, 10, -4 },
              { -67248, 10, -4 }
            },
            z {
              { 4354, 10, -4 },
              { 4379, 10, -4 },
              { -5107, 10, -4 },
              { -4619, 10, -4 },
              { -1994, 10, -4 },
              { 15443, 10, -4 },
              { 1825, 10, -4 },
              { -2159, 10, -4 },
              { -3695, 10, -4 },
              { -464, 10, -4 },
              { -2826, 10, -4 },
              { -467, 10, -4 },
              { -184, 10, -3 },
              { 1153, 10, -4 },
              { -3623, 10, -4 },
              { 1192, 10, -4 },
              { -6987, 10, -4 },
              { 2784, 10, -4 },
              { 2803, 10, -4 },
              { -13335, 10, -4 },
              { 10609, 10, -4 },
              { -12382, 10, -4 },
              { 11561, 10, -4 },
              { 66, 10, -4 },
              { 5547, 10, -4 },
              { 4211, 10, -4 },
              { -7466, 10, -4 },
              { 1037, 10, -4 },
              { 1083, 10, -4 },
              { -4798, 10, -4 },
              { 1249, 10, -4 },
              { -14502, 10, -4 },
              { -11176, 10, -4 },
              { -23111, 10, -4 },
              { 19665, 10, -4 },
              { -21432, 10, -4 },
              { 21335, 10, -4 },
              { 5584, 10, -4 },
              { 12583, 10, -4 },
              { -5463, 10, -4 },
              { -13948, 10, -4 },
              { -12858, 10, -4 },
              { -4568, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035F86DB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 898161, 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 { 50878, 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 {
                  "10411042 1 17832987530826984270",
                  "10693767 8 16903826627992715550",
                  "1100329 8 17977387462834563555",
                  "11049842 53 18046936817266961012",
                  "11513181 2 18271518694132868006",
                  "12553582 1 17543077135251568222",
                  "12788726 201 18189328129602104530",
                  "13140716 1 18123192574064101465",
                  "13540713 5 17552905240982265621",
                  "138480 1 17112969669791563934",
                  "14790565 3 18122909724539626552",
                  "14866123 147 18265617774050589339",
                  "14955137 171 17829340420909015795",
                  "15042514 8 18264208200063957379",
                  "15230672 131 18264209098778089966",
                  "15439362 3 17614833016126862957",
                  "15927050 60 18196935478792950271",
                  "18785283 64 17758690953104898513",
                  "19591789 44 18265901254844734781",
                  "20600515 1 17983027935535464313",
                  "20642791 178 17974018249552337022",
                  "20905425 154 18412267233369982622",
                  "21796203 349 17178310836879424490",
                  "23559900 14 17762892564769530909",
                  "283562 15 18341325631245288757",
                  "3178227 256 18046642363474354059",
                  "350125 39 18193278494766545637",
                  "3882209 13 16325937641230353394",
                  "5265222 85 18337684104953388972"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53958, 10, -2 },
                  { 834, 10, -2 },
                  { 735, 10, -2 },
                  { 99, 10, -2 },
                  { 1556, 10, -2 },
                  { 371, 10, -2 },
                  { -2, 10, -2 },
                  { -282, 10, -2 },
                  { -49, 10, -2 },
                  { -1064, 10, -2 },
                  { -95, 10, -2 },
                  { 26, 10, -2 },
                  { -52, 10, -2 },
                  { -82, 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 { 1201341, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2863, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.01.18"
            },
            value ivec {
              1,
              3,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.36",
          "11 0.23",
          "12 0.31",
          "13 0.05",
          "14 -0.15",
          "15 0.16",
          "16 -0.15",
          "17 0.46",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.07",
          "25 0.36",
          "26 0.28",
          "27 0.28",
          "28 0.48",
          "29 0.15",
          "3 0.31",
          "30 0.15",
          "31 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.71",
          "5 -0.62",
          "6 -0.56",
          "7 -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 { 4, 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",
          "1 7 acceptor",
          "5 3 4 8 9 11 rings",
          "6 10 12 14 16 18 19 rings",
          "6 13 20 21 22 23 24 rings",
          "6 5 8 9 10 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}