PC-Compounds ::= {
  {
    id {
      id cid 11992140
    },
    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
      },
      element {
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        9,
        46,
        24,
        30,
        63,
        24,
        25,
        58,
        6,
        8,
        11,
        12,
        7,
        31,
        32,
        9,
        33,
        34,
        10,
        13,
        10,
        35,
        14,
        36,
        37,
        38,
        39,
        40,
        41,
        15,
        42,
        43,
        44,
        45,
        16,
        47,
        17,
        18,
        48,
        49,
        50,
        19,
        51,
        20,
        52,
        21,
        53,
        22,
        23,
        55,
        56,
        57,
        24,
        54,
        26,
        27,
        28,
        59,
        29,
        60,
        30,
        61,
        30,
        62
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 10,
        below 35,
        parity any,
        type tetrahedral
      },
      planar {
        left 13,
        ltop 8,
        lbottom 42,
        right 15,
        rtop 47,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 16,
        ltop 15,
        lbottom 17,
        right 18,
        rtop 51,
        rbottom 19,
        parity opposite,
        type planar
      },
      planar {
        left 19,
        ltop 18,
        lbottom 52,
        right 20,
        rtop 53,
        rbottom 21,
        parity opposite,
        type planar
      },
      planar {
        left 21,
        ltop 20,
        lbottom 22,
        right 23,
        rtop 54,
        rbottom 24,
        parity opposite,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { -77556, 10, -4 },
              { 54428, 10, -4 },
              { 109499, 10, -4 },
              { 5625, 10, -3 },
              { -71311, 10, -4 },
              { -85966, 10, -4 },
              { -86832, 10, -4 },
              { -61903, 10, -4 },
              { -79132, 10, -4 },
              { -65659, 10, -4 },
              { -7171, 10, -3 },
              { -66522, 10, -4 },
              { -48612, 10, -4 },
              { -57271, 10, -4 },
              { -37461, 10, -4 },
              { -23797, 10, -4 },
              { -21931, 10, -4 },
              { -12875, 10, -4 },
              { 996, 10, -4 },
              { 11047, 10, -4 },
              { 25126, 10, -4 },
              { 27677, 10, -4 },
              { 35356, 10, -4 },
              { 49741, 10, -4 },
              { 69839, 10, -4 },
              { 74663, 10, -4 },
              { 7802, 10, -3 },
              { 88054, 10, -4 },
              { 91411, 10, -4 },
              { 96429, 10, -4 },
              { -90495, 10, -4 },
              { -92051, 10, -4 },
              { -97314, 10, -4 },
              { -83108, 10, -4 },
              { -85217, 10, -4 },
              { -73718, 10, -4 },
              { -79605, 10, -4 },
              { -62342, 10, -4 },
              { -65682, 10, -4 },
              { -56673, 10, -4 },
              { -73443, 10, -4 },
              { -48047, 10, -4 },
              { -50278, 10, -4 },
              { -63762, 10, -4 },
              { -51882, 10, -4 },
              { -71733, 10, -4 },
              { -38013, 10, -4 },
              { -1175, 10, -3 },
              { -25827, 10, -4 },
              { -27484, 10, -4 },
              { -14463, 10, -4 },
              { 3157, 10, -4 },
              { 8858, 10, -4 },
              { 33481, 10, -4 },
              { 24476, 10, -4 },
              { 38268, 10, -4 },
              { 22579, 10, -4 },
              { 50782, 10, -4 },
              { 68226, 10, -4 },
              { 74882, 10, -4 },
              { 91841, 10, -4 },
              { 97895, 10, -4 },
              { 111246, 10, -4 }
            },
            y {
              { -23368, 10, -4 },
              { -18755, 10, -4 },
              { 1193, 10, -3 },
              { -3438, 10, -4 },
              { 14868, 10, -4 },
              { 10188, 10, -4 },
              { -1836, 10, -4 },
              { 2915, 10, -4 },
              { -13585, 10, -4 },
              { -9954, 10, -4 },
              { 24855, 10, -4 },
              { 22391, 10, -4 },
              { 6334, 10, -4 },
              { -22053, 10, -4 },
              { 152, 10, -4 },
              { 2992, 10, -4 },
              { 1382, 10, -3 },
              { -3522, 10, -4 },
              { -148, 10, -3 },
              { -8661, 10, -4 },
              { -6973, 10, -4 },
              { 3624, 10, -4 },
              { -14054, 10, -4 },
              { -12233, 10, -4 },
              { 482, 10, -4 },
              { 9448, 10, -4 },
              { -4724, 10, -4 },
              { 1332, 10, -3 },
              { -853, 10, -4 },
              { 8169, 10, -4 },
              { 7537, 10, -4 },
              { 18351, 10, -4 },
              { -4731, 10, -4 },
              { 629, 10, -4 },
              { -182, 10, -2 },
              { 19733, 10, -4 },
              { 32328, 10, -4 },
              { 30434, 10, -4 },
              { 15726, 10, -4 },
              { 26952, 10, -4 },
              { 30464, 10, -4 },
              { 13991, 10, -4 },
              { -20314, 10, -4 },
              { -3016, 10, -3 },
              { -25749, 10, -4 },
              { -19615, 10, -4 },
              { -7279, 10, -4 },
              { 15891, 10, -4 },
              { 23337, 10, -4 },
              { 11251, 10, -4 },
              { -11345, 10, -4 },
              { 6197, 10, -4 },
              { -1638, 10, -3 },
              { -21732, 10, -4 },
              { 13493, 10, -4 },
              { 4686, 10, -4 },
              { 1276, 10, -4 },
              { 831, 10, -4 },
              { 13519, 10, -4 },
              { -11697, 10, -4 },
              { 20353, 10, -4 },
              { -4887, 10, -4 },
              { 182, 10, -2 }
            },
            z {
              { 16464, 10, -4 },
              { -11773, 10, -4 },
              { 3962, 10, -4 },
              { 5987, 10, -4 },
              { 783, 10, -4 },
              { 2893, 10, -4 },
              { 12093, 10, -4 },
              { -1998, 10, -4 },
              { 6171, 10, -4 },
              { 142, 10, -4 },
              { -11044, 10, -4 },
              { 13406, 10, -4 },
              { -6811, 10, -4 },
              { -3363, 10, -4 },
              { -2597, 10, -4 },
              { -6996, 10, -4 },
              { -17373, 10, -4 },
              { -2446, 10, -4 },
              { -6139, 10, -4 },
              { -863, 10, -4 },
              { -4187, 10, -4 },
              { -14574, 10, -4 },
              { 975, 10, -4 },
              { -2508, 10, -4 },
              { 5476, 10, -4 },
              { 14864, 10, -4 },
              { -4413, 10, -4 },
              { 14347, 10, -4 },
              { -4929, 10, -4 },
              { 4452, 10, -4 },
              { -6763, 10, -4 },
              { 699, 10, -3 },
              { 13544, 10, -4 },
              { 22111, 10, -4 },
              { -1705, 10, -4 },
              { -20526, 10, -4 },
              { -9581, 10, -4 },
              { -12096, 10, -4 },
              { 22059, 10, -4 },
              { 11858, 10, -4 },
              { 16061, 10, -4 },
              { -14458, 10, -4 },
              { -11581, 10, -4 },
              { -6896, 10, -4 },
              { 5416, 10, -4 },
              { 23294, 10, -4 },
              { 5326, 10, -4 },
              { -20617, 10, -4 },
              { -13561, 10, -4 },
              { -26476, 10, -4 },
              { 4986, 10, -4 },
              { -13407, 10, -4 },
              { 6494, 10, -4 },
              { 844, 10, -3 },
              { -11034, 10, -4 },
              { -17136, 10, -4 },
              { -2399, 10, -3 },
              { 13438, 10, -4 },
              { 2261, 10, -3 },
              { -12039, 10, -4 },
              { 21715, 10, -4 },
              { -12661, 10, -4 },
              { 11189, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00B6FC4C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 916106, 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 { 50746, 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 {
                  "10 15 18343580733176408390",
                  "10029044 110 15482090792294925122",
                  "10066227 49 11963383021229630888",
                  "10162869 55 15864071001160242406",
                  "10625338 86 16988848250553616129",
                  "106641 1 17749387079595381964",
                  "11135926 11 13479132368302920585",
                  "11181472 205 16271376192565040346",
                  "11315181 36 17988640771561679573",
                  "11408170 108 14635137990419969496",
                  "11638347 137 17240758451200682682",
                  "11966995 178 18410016551482060548",
                  "12089408 11 14189574135646565974",
                  "12592606 108 7997971280439268454",
                  "12841400 136 12251906988212973375",
                  "14150022 121 18336826390477441749",
                  "14251764 18 16225765203808642422",
                  "14251764 46 13973966506630196990",
                  "14428016 248 18411421726614500468",
                  "14617042 71 18059851827372142904",
                  "14937079 2 18411416254831732420",
                  "15247644 1 14129061413099426545",
                  "15510794 2 18412267212032471446",
                  "15530121 191 18272363175156238856",
                  "15690457 1 13117999994578558400",
                  "15706992 2 18341335565810242228",
                  "17093844 174 18335701621021573589",
                  "1754908 1 18187081745747421826",
                  "1754911 235 17132110247866208980",
                  "17686467 74 18408885144345949769",
                  "19315958 150 17989211430264577438",
                  "2026 5 10809610495156005560",
                  "21095123 145 16630239295207932351",
                  "21130935 74 18189052001833979010",
                  "21795232 338 18272647995959458295",
                  "232437 2 17676487234070983298",
                  "24771293 8 18260264140090900214",
                  "28498 318 8574714607352492454",
                  "3092352 35 15697998543679865903",
                  "335507 130 18410013273219240215",
                  "3711267 37 17131836495124893288",
                  "45270241 37 17918278654581805630",
                  "4625314 4 17704069625409142118",
                  "5758199 1 18408039598381711842",
                  "59682541 35 18334574659645898690",
                  "6201320 215 14490736916209455399",
                  "6201320 82 13685477677249727779",
                  "67123 10 18273777150770496382",
                  "9663363 56 17603301554119481221",
                  "9953998 17 18411699898697829663",
                  "9962374 69 16660928880161446262"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5948, 10, -1 },
                  { 4101, 10, -2 },
                  { 201, 10, -2 },
                  { 131, 10, -2 },
                  { 4783, 10, -2 },
                  { 2, 10, -2 },
                  { 7, 10, -2 },
                  { 955, 10, -2 },
                  { 1325, 10, -2 },
                  { -367, 10, -2 },
                  { 19, 10, -2 },
                  { -35, 10, -2 },
                  { 3, 10, -1 },
                  { 27, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1233176, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3397, 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 "2012.02.08"
            },
            value ivec {
              1,
              7,
              14,
              22,
              24,
              15,
              16,
              11,
              13,
              6,
              26,
              17,
              19,
              4,
              23,
              8,
              27,
              21,
              3,
              2,
              25,
              9,
              10,
              12,
              5,
              18,
              20
            }
          }
        }
      }
    },
    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 -0.68",
          "10 -0.28",
          "13 -0.15",
          "14 0.14",
          "15 -0.15",
          "16 -0.14",
          "17 0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.14",
          "22 0.14",
          "23 -0.14",
          "24 0.62",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.53",
          "30 0.08",
          "4 -0.55",
          "42 0.15",
          "46 0.4",
          "47 0.15",
          "5 0.14",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "58 0.37",
          "59 0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.45",
          "8 -0.14",
          "9 0.42"
        }
      },
      {
        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 { 78, 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 1 donor",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 22 hydrophobe",
          "1 3 donor",
          "1 4 donor",
          "3 5 11 12 hydrophobe",
          "6 25 26 27 28 29 30 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}