PC-Compounds ::= {
  {
    id {
      id cid 49789464
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        18,
        16,
        27,
        6,
        12,
        20,
        16,
        21,
        34,
        19,
        24,
        27,
        43,
        9,
        12,
        13,
        10,
        15,
        11,
        14,
        16,
        17,
        14,
        29,
        30,
        18,
        31,
        19,
        32,
        33,
        35,
        36,
        37,
        38,
        22,
        23,
        25,
        39,
        26,
        40,
        25,
        26,
        41,
        42,
        28,
        44,
        45,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          46
        },
        conformers {
          {
            x {
              { 7867, 10, -4 },
              { -6443, 10, -4 },
              { -7495, 10, -3 },
              { 62094, 10, -4 },
              { -12517, 10, -4 },
              { 74208, 10, -4 },
              { -6848, 10, -3 },
              { 38122, 10, -4 },
              { 28751, 10, -4 },
              { 15419, 10, -4 },
              { 1067, 10, -3 },
              { 51935, 10, -4 },
              { 33643, 10, -4 },
              { 20158, 10, -4 },
              { 29203, 10, -4 },
              { -3338, 10, -4 },
              { 57812, 10, -4 },
              { 16302, 10, -4 },
              { 71529, 10, -4 },
              { 61043, 10, -4 },
              { -2667, 10, -3 },
              { -33181, 10, -4 },
              { -34096, 10, -4 },
              { -54542, 10, -4 },
              { -47116, 10, -4 },
              { -48032, 10, -4 },
              { -77547, 10, -4 },
              { -91843, 10, -4 },
              { 40632, 10, -4 },
              { 17147, 10, -4 },
              { 37823, 10, -4 },
              { 52949, 10, -4 },
              { 11717, 10, -4 },
              { -8755, 10, -4 },
              { 79682, 10, -4 },
              { 5224, 10, -3 },
              { 69962, 10, -4 },
              { 60348, 10, -4 },
              { -28132, 10, -4 },
              { -29135, 10, -4 },
              { -5207, 10, -3 },
              { -53093, 10, -4 },
              { -72466, 10, -4 },
              { -98624, 10, -4 },
              { -93965, 10, -4 },
              { -93494, 10, -4 }
            },
            y {
              { 1405, 10, -3 },
              { -24342, 10, -4 },
              { 1837, 10, -3 },
              { -4121, 10, -4 },
              { -2031, 10, -4 },
              { 1132, 10, -4 },
              { -3939, 10, -4 },
              { -1847, 10, -4 },
              { 755, 10, -3 },
              { 3704, 10, -4 },
              { -8968, 10, -4 },
              { 1982, 10, -4 },
              { -14678, 10, -4 },
              { -1815, 10, -3 },
              { 21066, 10, -4 },
              { -12508, 10, -4 },
              { 11921, 10, -4 },
              { 24514, 10, -4 },
              { 10927, 10, -4 },
              { -15236, 10, -4 },
              { -2512, 10, -4 },
              { -1462, 10, -3 },
              { 9123, 10, -4 },
              { -3459, 10, -4 },
              { -15094, 10, -4 },
              { 8649, 10, -4 },
              { 6596, 10, -4 },
              { 1921, 10, -4 },
              { -22141, 10, -4 },
              { -28212, 10, -4 },
              { 2755, 10, -3 },
              { 18899, 10, -4 },
              { 33555, 10, -4 },
              { 7214, 10, -4 },
              { 16931, 10, -4 },
              { -13906, 10, -4 },
              { -1551, 10, -3 },
              { -2445, 10, -3 },
              { -24032, 10, -4 },
              { 18618, 10, -4 },
              { -24594, 10, -4 },
              { 18059, 10, -4 },
              { -13135, 10, -4 },
              { 10425, 10, -4 },
              { -5389, 10, -4 },
              { -265, 10, -3 }
            },
            z {
              { 7464, 10, -4 },
              { 2938, 10, -4 },
              { -3699, 10, -4 },
              { 2846, 10, -4 },
              { -1056, 10, -4 },
              { 339, 10, -4 },
              { 346, 10, -4 },
              { -2828, 10, -4 },
              { 1814, 10, -4 },
              { 2814, 10, -4 },
              { -515, 10, -4 },
              { -3907, 10, -4 },
              { -6254, 10, -4 },
              { -5113, 10, -4 },
              { 6138, 10, -4 },
              { 695, 10, -4 },
              { -11346, 10, -4 },
              { 9445, 10, -4 },
              { -8338, 10, -4 },
              { 12024, 10, -4 },
              { -688, 10, -4 },
              { 1672, 10, -4 },
              { -2702, 10, -4 },
              { 0, 10, 0 },
              { 2016, 10, -4 },
              { -2359, 10, -4 },
              { -1436, 10, -4 },
              { -309, 10, -4 },
              { -998, 10, -3 },
              { -7955, 10, -4 },
              { 6818, 10, -4 },
              { -18013, 10, -4 },
              { 13173, 10, -4 },
              { -3029, 10, -4 },
              { -12109, 10, -4 },
              { 18356, 10, -4 },
              { 18349, 10, -4 },
              { 6197, 10, -4 },
              { 3319, 10, -4 },
              { -4549, 10, -4 },
              { 3864, 10, -4 },
              { -4003, 10, -4 },
              { 2123, 10, -4 },
              { -1437, 10, -4 },
              { -8161, 10, -4 },
              { 9488, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7BA1800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 761583, 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 { 5085, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 18040157314511520203",
                  "10162869 55 18130496510202227583",
                  "10165383 225 18260268555201294238",
                  "10299344 5 18186801383172449995",
                  "10411042 1 17981610356285064734",
                  "10673678 19 18117855493552950228",
                  "10906281 52 18199488644046353218",
                  "11646440 116 17775291585982450042",
                  "11719270 70 18272086072355586038",
                  "12664476 115 18409164403884387629",
                  "12788726 201 18272938185608942008",
                  "12838862 33 18200579354605651176",
                  "13402501 40 18410575101848235877",
                  "14118638 360 17059784316971776043",
                  "14170010 4 18059855073607061408",
                  "14251764 18 18409166606389668463",
                  "14251764 46 18410855460977507422",
                  "14933364 13 18409450293570007221",
                  "15183329 4 18343306967650033528",
                  "15439362 3 18050850219695705592",
                  "15840311 113 17531252785886127172",
                  "15849732 13 16487255482278273804",
                  "16087824 20 18412827967025515168",
                  "16120349 18 18040715891618541852",
                  "16989713 51 17773310343925159311",
                  "18608769 82 18261395576970352627",
                  "19611394 137 17823432663908267529",
                  "21033648 29 18336538438578408481",
                  "21792934 111 18272362076176445024",
                  "21792961 116 18411984616189940158",
                  "221357 26 18272933804325756433",
                  "22224240 67 11891334274613166724",
                  "23559900 14 18340482369923921745",
                  "23576562 1 18198062692801751357",
                  "24893992 56 18410009966669422115",
                  "249057 3 17632574981282119087",
                  "3004659 81 18410571807651057425",
                  "3178227 256 18337965561858816979",
                  "335352 9 18342176691113422493",
                  "335507 130 18131632327447389823",
                  "3411729 13 17773020081613704784",
                  "350125 39 18409729564785539301",
                  "3545911 37 18411699894286538341",
                  "4072396 5 18343577435559474682",
                  "4073 2 17968101957624630955",
                  "4098825 35 18041275483134669949",
                  "4340502 62 16732702749124329610",
                  "59755656 215 18413109450723327765",
                  "59755656 520 17749103422454317955",
                  "9663363 56 17917992781305498976"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53869, 10, -2 },
                  { 235, 10, -1 },
                  { 208, 10, -2 },
                  { 84, 10, -2 },
                  { 2793, 10, -2 },
                  { 12, 10, -2 },
                  { -3, 10, -2 },
                  { 492, 10, -2 },
                  { 244, 10, -2 },
                  { -74, 10, -2 },
                  { -3, 10, -1 },
                  { -98, 10, -2 },
                  { 9, 10, -2 },
                  { -11, 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 { 1195249, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2904, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              16,
              24,
              5,
              26,
              27,
              10,
              21,
              3,
              18,
              12,
              14,
              8,
              28,
              25,
              7,
              13,
              2,
              23,
              11,
              22,
              6,
              4,
              17,
              15,
              19,
              20,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.28",
          "10 0.14",
          "11 0.09",
          "12 -0.2",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.54",
          "17 -0.15",
          "18 -0.01",
          "19 0.14",
          "2 -0.57",
          "20 0.26",
          "21 0.12",
          "22 -0.15",
          "23 -0.15",
          "24 0.12",
          "25 -0.15",
          "26 -0.15",
          "27 0.57",
          "28 0.06",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "39 0.15",
          "4 0.31",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "5 -0.55",
          "6 -0.71",
          "7 -0.55",
          "8 0.05"
        }
      },
      {
        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 3 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "5 1 9 10 15 18 rings",
          "5 4 6 12 17 19 rings",
          "6 21 22 23 24 25 26 rings",
          "6 8 9 10 11 13 14 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 4
    }
  }
}