PC-Compounds ::= {
  {
    id {
      id cid 57401870
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        10,
        4,
        7,
        10,
        11,
        17,
        5,
        8,
        6,
        9,
        7,
        11,
        27,
        12,
        28,
        13,
        29,
        14,
        30,
        13,
        31,
        32,
        15,
        16,
        18,
        33,
        19,
        34,
        20,
        21,
        25,
        35,
        25,
        36,
        23,
        37,
        24,
        38,
        23,
        24,
        26,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -43351, 10, -4 },
              { -20718, 10, -4 },
              { 2046, 10, -3 },
              { -18681, 10, -4 },
              { -4845, 10, -4 },
              { 1501, 10, -4 },
              { -8326, 10, -4 },
              { -27717, 10, -4 },
              { 43, 10, -4 },
              { -3309, 10, -3 },
              { 1556, 10, -3 },
              { -22638, 10, -4 },
              { -8946, 10, -4 },
              { -34605, 10, -4 },
              { -29243, 10, -4 },
              { -41415, 10, -4 },
              { 34449, 10, -4 },
              { -30689, 10, -4 },
              { -42862, 10, -4 },
              { 41434, 10, -4 },
              { 41349, 10, -4 },
              { 62218, 10, -4 },
              { 55318, 10, -4 },
              { 55233, 10, -4 },
              { -37499, 10, -4 },
              { 77059, 10, -4 },
              { -743, 10, -3 },
              { -38459, 10, -4 },
              { 10725, 10, -4 },
              { 22428, 10, -4 },
              { -29525, 10, -4 },
              { -5192, 10, -4 },
              { -24018, 10, -4 },
              { -45623, 10, -4 },
              { -26538, 10, -4 },
              { -48162, 10, -4 },
              { 36143, 10, -4 },
              { 35992, 10, -4 },
              { 60646, 10, -4 },
              { 60493, 10, -4 },
              { -38631, 10, -4 },
              { 7979, 10, -3 },
              { 81469, 10, -4 },
              { 8153, 10, -3 }
            },
            y {
              { 6612, 10, -4 },
              { 6696, 10, -4 },
              { -4945, 10, -4 },
              { 20537, 10, -4 },
              { 22792, 10, -4 },
              { 10152, 10, -4 },
              { 575, 10, -4 },
              { 31338, 10, -4 },
              { 36024, 10, -4 },
              { -108, 10, -4 },
              { 7259, 10, -4 },
              { 44369, 10, -4 },
              { 46706, 10, -4 },
              { -14787, 10, -4 },
              { -22255, 10, -4 },
              { -21191, 10, -4 },
              { -6274, 10, -4 },
              { -36128, 10, -4 },
              { -35062, 10, -4 },
              { -7061, 10, -4 },
              { -682, 10, -3 },
              { -8943, 10, -4 },
              { -8395, 10, -4 },
              { -8155, 10, -4 },
              { -42532, 10, -4 },
              { -10405, 10, -4 },
              { -10196, 10, -4 },
              { 29877, 10, -4 },
              { 38012, 10, -4 },
              { 15922, 10, -4 },
              { 52779, 10, -4 },
              { 569, 10, -2 },
              { -17408, 10, -4 },
              { -15481, 10, -4 },
              { -41941, 10, -4 },
              { -4005, 10, -3 },
              { -6656, 10, -4 },
              { -6227, 10, -4 },
              { -9023, 10, -4 },
              { -8595, 10, -4 },
              { -53333, 10, -4 },
              { -21003, 10, -4 },
              { -5573, 10, -4 },
              { -5698, 10, -4 }
            },
            z {
              { 167, 10, -4 },
              { -123, 10, -4 },
              { -272, 10, -4 },
              { 122, 10, -4 },
              { 124, 10, -4 },
              { -67, 10, -4 },
              { -155, 10, -4 },
              { 202, 10, -4 },
              { 32, 10, -3 },
              { 23, 10, -4 },
              { -127, 10, -4 },
              { 39, 10, -3 },
              { 463, 10, -4 },
              { 164, 10, -4 },
              { 10654, 10, -4 },
              { -10187, 10, -4 },
              { -331, 10, -4 },
              { 10792, 10, -4 },
              { -1005, 10, -3 },
              { 11718, 10, -4 },
              { -12441, 10, -4 },
              { -456, 10, -4 },
              { 11655, 10, -4 },
              { -12503, 10, -4 },
              { 439, 10, -4 },
              { -519, 10, -4 },
              { -452, 10, -4 },
              { 129, 10, -4 },
              { 354, 10, -4 },
              { -5, 10, -3 },
              { 475, 10, -4 },
              { 61, 10, -3 },
              { 18861, 10, -4 },
              { -18423, 10, -4 },
              { 18973, 10, -4 },
              { -18112, 10, -4 },
              { 21203, 10, -4 },
              { -2188, 10, -3 },
              { 21107, 10, -4 },
              { -22003, 10, -4 },
              { 548, 10, -4 },
              { -605, 10, -4 },
              { -9304, 10, -4 },
              { 8303, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BE20E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 733193, 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 { 30537, 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 {
                  "10290309 65 17689439278123022501",
                  "10319688 45 18411980277708533572",
                  "10319926 262 18124855903977558850",
                  "10411042 1 18267021833308677359",
                  "1100329 8 18409449207122954313",
                  "11056379 131 18339084774617467900",
                  "11069576 57 17047088574097250639",
                  "11315621 246 18337965502124654038",
                  "11488393 25 17758681435356858385",
                  "12107183 9 18196956559437126931",
                  "12553582 1 18408320008317147203",
                  "12788726 201 18262231123628097379",
                  "13631057 29 18410008845334811010",
                  "13782708 43 17989492897168317918",
                  "138480 1 15816500222229824075",
                  "14114206 34 17749378295997125083",
                  "14251757 5 18334012779049650359",
                  "14659021 117 18408599275300567426",
                  "14674994 50 17774992506335576805",
                  "14844126 61 18335425625579289873",
                  "14866123 147 18411421696654886907",
                  "15042514 8 18411422799986714929",
                  "15230672 131 17833275221296898094",
                  "15250474 111 18116421549954412930",
                  "15463212 79 18044374911618031233",
                  "15876981 60 18334584542213043572",
                  "16087824 20 18338515211348866901",
                  "17138139 8 17750224963000978170",
                  "17492 89 17907576179642512839",
                  "17686467 74 18338793525033871416",
                  "19427546 20 18335707105115062476",
                  "20101258 96 18410300236958400745",
                  "20771845 35 17700394056447246883",
                  "21133410 32 15721097200268870298",
                  "21796203 349 17831616362253850082",
                  "22956985 138 17905887329053793944",
                  "2303208 19 17632587028987579718",
                  "23557571 272 18200600177098057100",
                  "23559900 14 18122896792967851379",
                  "23929065 36 18338217307388344360",
                  "255183 313 18126022485408856401",
                  "3178227 256 18335996273148405129",
                  "3504750 166 17899398811340512914",
                  "4073 2 18268713819154326998",
                  "4280585 95 18409441518324086928",
                  "4409770 3 18263076639960210533",
                  "5486654 36 18263373632579811323",
                  "613672 6 18194945551688878531",
                  "6669772 16 17044310120582128956",
                  "6673363 416 18268163110253955916",
                  "6700243 42 17914088406513954396",
                  "9981440 41 17759527672990464929"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51924, 10, -2 },
                  { 1393, 10, -2 },
                  { 599, 10, -2 },
                  { 101, 10, -2 },
                  { 2908, 10, -2 },
                  { 411, 10, -2 },
                  { -1, 10, -2 },
                  { -1373, 10, -2 },
                  { -97, 10, -2 },
                  { -1102, 10, -2 },
                  { 23, 10, -2 },
                  { 5, 10, -1 },
                  { -67, 10, -2 },
                  { -16, 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 { 115208, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2792, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              12,
              8,
              3,
              9,
              10,
              2,
              4,
              6,
              5,
              11
            }
          }
        }
      }
    },
    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",
          "10 0.49",
          "11 0.48",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.18",
          "18 -0.15",
          "19 -0.15",
          "2 0.29",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.14",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.63",
          "30 0.06",
          "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 -0.15",
          "40 0.15",
          "41 0.15",
          "6 -0.09",
          "7 -0.3",
          "8 -0.15",
          "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 {
          "6",
          "1 1 acceptor",
          "1 3 acceptor",
          "5 2 4 5 6 7 rings",
          "6 14 15 16 18 19 25 rings",
          "6 17 20 21 22 23 24 rings",
          "6 4 5 8 9 12 13 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 1
    }
  }
}