PC-Compounds ::= {
  {
    id {
      id cid 9806190
    },
    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,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37
      },
      aid2 {
        9,
        27,
        19,
        24,
        35,
        27,
        30,
        34,
        36,
        37,
        8,
        9,
        11,
        16,
        10,
        12,
        38,
        13,
        19,
        15,
        17,
        39,
        14,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        15,
        21,
        46,
        18,
        47,
        48,
        49,
        20,
        50,
        51,
        22,
        23,
        24,
        22,
        52,
        53,
        28,
        29,
        25,
        26,
        54,
        55,
        56,
        57,
        30,
        58,
        30,
        59,
        60,
        33,
        31,
        61,
        32,
        62,
        34,
        63,
        34,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 12,
        bottom 10,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 13,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 15,
        bottom 17,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 11,
        top 15,
        bottom 21,
        below 46,
        parity clockwise,
        type tetrahedral
      }
    },
    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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { 33375, 10, -4 },
              { 47947, 10, -4 },
              { 50211, 10, -4 },
              { 55014, 10, -4 },
              { -51552, 10, -4 },
              { -30356, 10, -4 },
              { 15013, 10, -4 },
              { 9438, 10, -4 },
              { 30133, 10, -4 },
              { -5615, 10, -4 },
              { 8006, 10, -4 },
              { 18861, 10, -4 },
              { 32657, 10, -4 },
              { -7585, 10, -4 },
              { -13374, 10, -4 },
              { 1295, 10, -3 },
              { -10165, 10, -4 },
              { -24748, 10, -4 },
              { 39474, 10, -4 },
              { -25324, 10, -4 },
              { -13673, 10, -4 },
              { -30255, 10, -4 },
              { -33494, 10, -4 },
              { 37843, 10, -4 },
              { -39166, 10, -4 },
              { -37272, 10, -4 },
              { 46237, 10, -4 },
              { -23212, 10, -4 },
              { -9631, 10, -4 },
              { -43532, 10, -4 },
              { -28758, 10, -4 },
              { -15177, 10, -4 },
              { 48184, 10, -4 },
              { -2474, 10, -3 },
              { 4897, 10, -3 },
              { -31726, 10, -4 },
              { -34954, 10, -4 },
              { 11001, 10, -4 },
              { -7754, 10, -4 },
              { 11729, 10, -4 },
              { 10864, 10, -4 },
              { 19017, 10, -4 },
              { 15892, 10, -4 },
              { 37027, 10, -4 },
              { 38924, 10, -4 },
              { -10358, 10, -4 },
              { 18801, 10, -4 },
              { 2562, 10, -4 },
              { 15907, 10, -4 },
              { -6527, 10, -4 },
              { -5849, 10, -4 },
              { -29746, 10, -4 },
              { -28297, 10, -4 },
              { -28963, 10, -4 },
              { -42627, 10, -4 },
              { 30683, 10, -4 },
              { 34176, 10, -4 },
              { -43191, 10, -4 },
              { -28496, 10, -4 },
              { -44522, 10, -4 },
              { -26648, 10, -4 },
              { -2393, 10, -4 },
              { -36256, 10, -4 },
              { -11786, 10, -4 },
              { 58493, 10, -4 },
              { 41452, 10, -4 },
              { 46349, 10, -4 },
              { 58823, 10, -4 },
              { 4549, 10, -3 },
              { 42089, 10, -4 },
              { -39023, 10, -4 },
              { -22181, 10, -4 },
              { -35284, 10, -4 },
              { -35849, 10, -4 },
              { -44815, 10, -4 },
              { -27934, 10, -4 }
            },
            y {
              { -13785, 10, -4 },
              { 8537, 10, -4 },
              { 2053, 10, -3 },
              { -15983, 10, -4 },
              { -45487, 10, -4 },
              { 51959, 10, -4 },
              { -1872, 10, -4 },
              { -15208, 10, -4 },
              { -5454, 10, -4 },
              { -14819, 10, -4 },
              { 723, 10, -4 },
              { -18549, 10, -4 },
              { -13583, 10, -4 },
              { 638, 10, -4 },
              { -11043, 10, -4 },
              { 10122, 10, -4 },
              { -28155, 10, -4 },
              { -17616, 10, -4 },
              { 6222, 10, -4 },
              { -29229, 10, -4 },
              { 14359, 10, -4 },
              { -28443, 10, -4 },
              { -14334, 10, -4 },
              { 14875, 10, -4 },
              { -37369, 10, -4 },
              { -26885, 10, -4 },
              { -18373, 10, -4 },
              { 15651, 10, -4 },
              { 25461, 10, -4 },
              { -3713, 10, -3 },
              { 28157, 10, -4 },
              { 37968, 10, -4 },
              { -26958, 10, -4 },
              { 39315, 10, -4 },
              { 28735, 10, -4 },
              { 61825, 10, -4 },
              { 55198, 10, -4 },
              { -23022, 10, -4 },
              { -707, 10, -3 },
              { 9934, 10, -4 },
              { -7246, 10, -4 },
              { -29287, 10, -4 },
              { -13395, 10, -4 },
              { -7637, 10, -4 },
              { -22464, 10, -4 },
              { -1166, 10, -4 },
              { 9174, 10, -4 },
              { 11339, 10, -4 },
              { 19549, 10, -4 },
              { -28898, 10, -4 },
              { -36628, 10, -4 },
              { -21104, 10, -4 },
              { -38641, 10, -4 },
              { -7264, 10, -4 },
              { -9468, 10, -4 },
              { 22833, 10, -4 },
              { 8819, 10, -4 },
              { -45257, 10, -4 },
              { -31397, 10, -4 },
              { -24279, 10, -4 },
              { 7324, 10, -4 },
              { 24639, 10, -4 },
              { 28843, 10, -4 },
              { 46463, 10, -4 },
              { -30604, 10, -4 },
              { -35556, 10, -4 },
              { -21074, 10, -4 },
              { 32835, 10, -4 },
              { 22819, 10, -4 },
              { 37026, 10, -4 },
              { 69532, 10, -4 },
              { 66853, 10, -4 },
              { 57283, 10, -4 },
              { 66036, 10, -4 },
              { 50823, 10, -4 },
              { 51653, 10, -4 }
            },
            z {
              { -621, 10, -3 },
              { 1229, 10, -3 },
              { -1243, 10, -3 },
              { 1576, 10, -4 },
              { -17173, 10, -4 },
              { 3918, 10, -4 },
              { 5528, 10, -4 },
              { 10951, 10, -4 },
              { 4877, 10, -4 },
              { 138, 10, -2 },
              { -7908, 10, -4 },
              { 225, 10, -2 },
              { 1777, 10, -3 },
              { -7251, 10, -4 },
              { 1005, 10, -4 },
              { 15143, 10, -4 },
              { 20005, 10, -4 },
              { -2509, 10, -4 },
              { 3678, 10, -4 },
              { 19932, 10, -4 },
              { -4265, 10, -4 },
              { 5748, 10, -4 },
              { -1445, 10, -3 },
              { -8635, 10, -4 },
              { 1117, 10, -4 },
              { -22212, 10, -4 },
              { -6608, 10, -4 },
              { 5789, 10, -4 },
              { -11619, 10, -4 },
              { -13063, 10, -4 },
              { 851, 10, -3 },
              { -8895, 10, -4 },
              { -18737, 10, -4 },
              { 1169, 10, -4 },
              { -2401, 10, -3 },
              { -6609, 10, -4 },
              { 17277, 10, -4 },
              { 3324, 10, -4 },
              { 2126, 10, -3 },
              { -12426, 10, -4 },
              { -14924, 10, -4 },
              { 24642, 10, -4 },
              { 31706, 10, -4 },
              { 25872, 10, -4 },
              { 16617, 10, -4 },
              { -17722, 10, -4 },
              { 24349, 10, -4 },
              { 18244, 10, -4 },
              { 10434, 10, -4 },
              { 30324, 10, -4 },
              { 14505, 10, -4 },
              { 25834, 10, -4 },
              { 24709, 10, -4 },
              { -21419, 10, -4 },
              { -10746, 10, -4 },
              { -6394, 10, -4 },
              { -16971, 10, -4 },
              { 738, 10, -3 },
              { -26975, 10, -4 },
              { -3, 10, 0 },
              { 11824, 10, -4 },
              { -19669, 10, -4 },
              { 16341, 10, -4 },
              { -14756, 10, -4 },
              { -18984, 10, -4 },
              { -18304, 10, -4 },
              { -27762, 10, -4 },
              { -26384, 10, -4 },
              { -32533, 10, -4 },
              { -22099, 10, -4 },
              { -3881, 10, -4 },
              { -8483, 10, -4 },
              { -15926, 10, -4 },
              { 18625, 10, -4 },
              { 19155, 10, -4 },
              { 2491, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0095A16E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1340654, 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 { 50858, 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 {
                  "10169797 241 16816284590710973187",
                  "11115154 58 18266728273032669367",
                  "11331351 85 18200598115935806587",
                  "11505856 67 18336277777013915925",
                  "11513181 2 18339940267989682254",
                  "11578080 2 17056444039048006181",
                  "11763715 3 18267317597414313263",
                  "11991303 11 18123484790532207357",
                  "12293681 160 17752764907521513282",
                  "12522641 24 17686624950428769531",
                  "12633046 712 17274833415408313322",
                  "12788726 201 18338221713992900801",
                  "13690498 29 18270420320861062982",
                  "13757389 114 18193574263025341356",
                  "13911987 19 17826799436552018438",
                  "140371 6 17973732668365436200",
                  "14790565 3 18118413838652914349",
                  "15200665 1 18341054004527984411",
                  "15324884 4 17185610551191363320",
                  "15361156 5 18338251417939812582",
                  "15419009 47 18050853217767098494",
                  "15484559 13 17325774677970129731",
                  "15968369 153 18336560390029651600",
                  "16114785 44 18262812773631683963",
                  "1813 80 17914342522253784455",
                  "18393751 57 17337285920921778416",
                  "19311894 1 18265891355129772874",
                  "20587220 46 14536569272112529885",
                  "21120745 212 18339652260035956389",
                  "21641784 216 18266751361879930156",
                  "23558518 356 18334853879543336738",
                  "23559900 14 17895180152496475890",
                  "24771750 20 16890335612097779303",
                  "283562 15 18262785358866242490",
                  "3388396 114 18047769362296868836",
                  "3610482 184 17824853078070483934",
                  "4058900 60 17402063196926167577",
                  "4353968 344 18339089306657415412",
                  "59444896 2 13848793713278372539",
                  "6004065 56 17617929674756627139",
                  "6058803 2 18261386707588320072",
                  "6679774 75 17252303107985674139",
                  "70251023 43 18270394017938009794",
                  "7399639 24 17914877967489349608",
                  "9658208 31 18126837192890022144"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72712, 10, -2 },
                  { 1048, 10, -2 },
                  { 79, 10, -1 },
                  { 214, 10, -2 },
                  { 11, 10, 0 },
                  { 954, 10, -2 },
                  { -3, 10, -2 },
                  { -184, 10, -2 },
                  { -414, 10, -2 },
                  { -1474, 10, -2 },
                  { -9, 10, -1 },
                  { 29, 10, -2 },
                  { -98, 10, -2 },
                  { -334, 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 { 157217, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3964, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2,
              3
            }
          }
        }
      }
    },
    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 -0.43",
          "10 0.14",
          "14 0.28",
          "15 -0.28",
          "18 -0.14",
          "19 0.45",
          "2 -0.57",
          "20 0.14",
          "21 -0.14",
          "22 -0.14",
          "23 0.14",
          "24 0.34",
          "25 -0.14",
          "26 0.06",
          "27 0.66",
          "28 -0.15",
          "29 -0.15",
          "3 -0.56",
          "30 0.49",
          "31 -0.15",
          "32 -0.15",
          "33 0.06",
          "34 0.1",
          "35 0.28",
          "36 0.37",
          "37 0.37",
          "4 -0.57",
          "5 -0.57",
          "58 0.15",
          "6 -0.84",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "9 0.34"
        }
      },
      {
        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 { 88, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "5 7 8 9 12 13 rings",
          "6 10 15 17 18 20 22 rings",
          "6 18 22 23 25 26 30 rings",
          "6 21 28 29 31 32 34 rings",
          "6 7 8 10 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}