PC-Compounds ::= {
  {
    id {
      id cid 53453080
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25
      },
      aid2 {
        16,
        25,
        12,
        14,
        14,
        15,
        9,
        12,
        32,
        11,
        15,
        33,
        9,
        10,
        26,
        27,
        28,
        29,
        14,
        30,
        31,
        12,
        13,
        16,
        34,
        17,
        20,
        18,
        19,
        21,
        35,
        22,
        36,
        23,
        37,
        24,
        38,
        24,
        39,
        25,
        40,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 7,
        lbottom 12,
        right 13,
        rtop 16,
        rbottom 34,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 23015, 10, -4 },
              { 3111, 10, -4 },
              { 55671, 10, -4 },
              { 56761, 10, -4 },
              { -2164, 10, -3 },
              { 6982, 10, -4 },
              { -18568, 10, -4 },
              { 29311, 10, -4 },
              { 14285, 10, -4 },
              { 35745, 10, -4 },
              { -5146, 10, -4 },
              { 1945, 10, -4 },
              { 2203, 10, -4 },
              { 50893, 10, -4 },
              { -26024, 10, -4 },
              { 16632, 10, -4 },
              { -40528, 10, -4 },
              { -47769, 10, -4 },
              { -46904, 10, -4 },
              { 25484, 10, -4 },
              { -61386, 10, -4 },
              { -6052, 10, -3 },
              { 38119, 10, -4 },
              { -67761, 10, -4 },
              { 36086, 10, -4 },
              { 34114, 10, -4 },
              { 31237, 10, -4 },
              { 10457, 10, -4 },
              { 12209, 10, -4 },
              { 33742, 10, -4 },
              { 31146, 10, -4 },
              { 5612, 10, -4 },
              { -22908, 10, -4 },
              { -263, 10, -3 },
              { -4297, 10, -3 },
              { -41741, 10, -4 },
              { 23201, 10, -4 },
              { -67025, 10, -4 },
              { -65508, 10, -4 },
              { 47532, 10, -4 },
              { -78367, 10, -4 },
              { 42561, 10, -4 }
            },
            y {
              { -15814, 10, -4 },
              { 1822, 10, -4 },
              { 117, 10, -2 },
              { 16908, 10, -4 },
              { 12841, 10, -4 },
              { 118, 10, -2 },
              { -7851, 10, -4 },
              { 20634, 10, -4 },
              { 23222, 10, -4 },
              { 17518, 10, -4 },
              { -9079, 10, -4 },
              { 1933, 10, -4 },
              { -19636, 10, -4 },
              { 15216, 10, -4 },
              { 3095, 10, -4 },
              { -21367, 10, -4 },
              { 2536, 10, -4 },
              { 14343, 10, -4 },
              { -9799, 10, -4 },
              { -28446, 10, -4 },
              { 13815, 10, -4 },
              { -10328, 10, -4 },
              { -27159, 10, -4 },
              { 148, 10, -3 },
              { -19386, 10, -4 },
              { 29492, 10, -4 },
              { 12348, 10, -4 },
              { 25847, 10, -4 },
              { 31603, 10, -4 },
              { 25779, 10, -4 },
              { 8526, 10, -4 },
              { 11057, 10, -4 },
              { -15369, 10, -4 },
              { -27562, 10, -4 },
              { 24048, 10, -4 },
              { -19226, 10, -4 },
              { -33877, 10, -4 },
              { 23007, 10, -4 },
              { -19929, 10, -4 },
              { -31358, 10, -4 },
              { 1068, 10, -4 },
              { -15678, 10, -4 }
            },
            z {
              { -9753, 10, -4 },
              { -20343, 10, -4 },
              { 18992, 10, -4 },
              { -3218, 10, -4 },
              { -8688, 10, -4 },
              { 196, 10, -4 },
              { 1475, 10, -4 },
              { -5614, 10, -4 },
              { -4813, 10, -4 },
              { 7887, 10, -4 },
              { -814, 10, -4 },
              { -8106, 10, -4 },
              { 3108, 10, -4 },
              { 7823, 10, -4 },
              { -2627, 10, -4 },
              { 881, 10, -4 },
              { 562, 10, -4 },
              { 2216, 10, -4 },
              { 1887, 10, -4 },
              { 8675, 10, -4 },
              { 5196, 10, -4 },
              { 4865, 10, -4 },
              { 2429, 10, -4 },
              { 652, 10, -3 },
              { -8737, 10, -4 },
              { -995, 10, -3 },
              { -12538, 10, -4 },
              { -14735, 10, -4 },
              { 1924, 10, -4 },
              { 14825, 10, -4 },
              { 12165, 10, -4 },
              { 10237, 10, -4 },
              { 6746, 10, -4 },
              { 8788, 10, -4 },
              { 1265, 10, -4 },
              { 348, 10, -4 },
              { 17739, 10, -4 },
              { 649, 10, -3 },
              { 582, 10, -3 },
              { 5665, 10, -4 },
              { 8823, 10, -4 },
              { -16547, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032FA11800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 551763, 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 { 50806, 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 {
                  "11961588 58 13973675183414873880",
                  "12592029 89 18336262422911234944",
                  "13073987 5 18412551990413519569",
                  "13140716 1 18050565437044998556",
                  "13533116 47 18343866588935072704",
                  "14170010 4 18334299760206089461",
                  "14341114 176 18411987927762777673",
                  "144659 39 17703793669085716015",
                  "14739800 52 17775279465405704697",
                  "15420108 30 18270951449375368606",
                  "15927050 60 18267308814486423710",
                  "17844677 252 18340494348803676315",
                  "18785283 64 18186804729026301260",
                  "21033648 29 17313382280667634749",
                  "21452121 103 18411136935173515819",
                  "21859007 373 17459454565044692829",
                  "22182313 1 17823119173427882269",
                  "23559900 14 17459207268848036815",
                  "25147074 1 18059560421934775479",
                  "3411729 13 18411701002235074424",
                  "3421961 26 18336828580698927802",
                  "34797466 226 17846505798772846167",
                  "350125 39 18262245396221231013",
                  "3633792 109 18335691708368982085",
                  "4073 2 18187374263502074131",
                  "4093350 32 17561092375278962095",
                  "42630746 31 18410856572656677246",
                  "4340502 62 18412825811009266280",
                  "5104073 3 18338811035472736081",
                  "513532 50 18059306408978604774",
                  "5265222 85 17977394060084100748",
                  "5385378 56 18411980256819208002",
                  "5895379 119 16700071322343534161",
                  "59755656 215 18411142450091092836",
                  "7495541 125 18260555472366065063"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47518, 10, -2 },
                  { 1487, 10, -2 },
                  { 307, 10, -2 },
                  { 111, 10, -2 },
                  { 1554, 10, -2 },
                  { 91, 10, -2 },
                  { -6, 10, -2 },
                  { -423, 10, -2 },
                  { 5, 10, 0 },
                  { -465, 10, -2 },
                  { 27, 10, -2 },
                  { -102, 10, -2 },
                  { -16, 10, -2 },
                  { 61, 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 { 1004199, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2632, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              63,
              51,
              44,
              86,
              49,
              100,
              65,
              52,
              80,
              36,
              38,
              15,
              77,
              72,
              69,
              27,
              50,
              19,
              17,
              87,
              83,
              68,
              28,
              89,
              82,
              97,
              70,
              62,
              3,
              73,
              12,
              24,
              33,
              30,
              61,
              54,
              55,
              41,
              76,
              60,
              84,
              26,
              75,
              10,
              20,
              4,
              94,
              21,
              32,
              39,
              67,
              14,
              29,
              91,
              59,
              9,
              92,
              23,
              98,
              43,
              93,
              40,
              25,
              47,
              7,
              11,
              42,
              34,
              8,
              58,
              22,
              18,
              57,
              46,
              13,
              31,
              16,
              85,
              88,
              64,
              74,
              66,
              45,
              56,
              37,
              1,
              48,
              53,
              6,
              81,
              71,
              79,
              35,
              5,
              96,
              90,
              95,
              78,
              99
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.28",
          "10 -0.11",
          "11 0.12",
          "12 0.62",
          "13 -0.11",
          "14 0.91",
          "15 0.54",
          "16 0.09",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.01",
          "3 -0.9",
          "32 0.37",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.9",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.57",
          "6 -0.73",
          "7 -0.54",
          "9 0.3"
        }
      },
      {
        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 { 1, 10, 1 }
      },
      {
        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 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "3 3 4 14 anion",
          "5 1 16 20 23 25 rings",
          "6 17 18 19 21 22 24 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}