PC-Compounds ::= {
  {
    id {
      id cid 656186
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        7,
        26,
        8,
        27,
        11,
        15,
        20,
        15,
        7,
        13,
        24,
        8,
        9,
        10,
        11,
        12,
        14,
        13,
        15,
        12,
        16,
        17,
        18,
        25,
        19,
        28,
        29,
        30,
        31,
        19,
        32,
        33,
        21,
        34,
        35,
        22,
        36,
        37,
        23,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 8,
        below 9,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 11,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 1392, 10, -3 },
              { -7559, 10, -4 },
              { 103, 10, -4 },
              { -24995, 10, -4 },
              { -19466, 10, -4 },
              { 13493, 10, -4 },
              { 14104, 10, -4 },
              { 1282, 10, -4 },
              { 25488, 10, -4 },
              { -4796, 10, -4 },
              { 6667, 10, -4 },
              { 21238, 10, -4 },
              { 2608, 10, -4 },
              { 39058, 10, -4 },
              { -17046, 10, -4 },
              { 29985, 10, -4 },
              { 623, 10, -4 },
              { 48134, 10, -4 },
              { 43625, 10, -4 },
              { -37498, 10, -4 },
              { -4508, 10, -3 },
              { -47972, 10, -4 },
              { -5592, 10, -3 },
              { 2031, 10, -3 },
              { 42633, 10, -4 },
              { 6504, 10, -4 },
              { -2403, 10, -4 },
              { 2648, 10, -3 },
              { 8202, 10, -4 },
              { 1549, 10, -4 },
              { -9229, 10, -4 },
              { 58801, 10, -4 },
              { 50845, 10, -4 },
              { -35619, 10, -4 },
              { -43316, 10, -4 },
              { -39109, 10, -4 },
              { -54454, 10, -4 },
              { -53626, 10, -4 },
              { -38618, 10, -4 },
              { -65541, 10, -4 },
              { -50409, 10, -4 },
              { -57893, 10, -4 }
            },
            y {
              { 2856, 10, -4 },
              { -6777, 10, -4 },
              { -17142, 10, -4 },
              { 1434, 10, -4 },
              { 19153, 10, -4 },
              { 19314, 10, -4 },
              { 5193, 10, -4 },
              { -464, 10, -4 },
              { -1714, 10, -4 },
              { 11802, 10, -4 },
              { -10303, 10, -4 },
              { -10531, 10, -4 },
              { 22707, 10, -4 },
              { -18, 10, -3 },
              { 11464, 10, -4 },
              { -18001, 10, -4 },
              { 36861, 10, -4 },
              { -7609, 10, -4 },
              { -16458, 10, -4 },
              { -185, 10, -4 },
              { -11748, 10, -4 },
              { -9148, 10, -4 },
              { -20524, 10, -4 },
              { 26159, 10, -4 },
              { 6634, 10, -4 },
              { 7985, 10, -4 },
              { -12975, 10, -4 },
              { -24812, 10, -4 },
              { 3977, 10, -3 },
              { 43494, 10, -4 },
              { 38681, 10, -4 },
              { -6533, 10, -4 },
              { -22135, 10, -4 },
              { -2405, 10, -4 },
              { 9074, 10, -4 },
              { -20907, 10, -4 },
              { -13356, 10, -4 },
              { 18, 10, -3 },
              { -7936, 10, -4 },
              { -21811, 10, -4 },
              { -29961, 10, -4 },
              { -18447, 10, -4 }
            },
            z {
              { 25764, 10, -4 },
              { 13609, 10, -4 },
              { -13284, 10, -4 },
              { -4983, 10, -4 },
              { -18819, 10, -4 },
              { 8638, 10, -4 },
              { 11789, 10, -4 },
              { 4671, 10, -4 },
              { 4905, 10, -4 },
              { -1715, 10, -4 },
              { -5636, 10, -4 },
              { -5003, 10, -4 },
              { 918, 10, -4 },
              { 7342, 10, -4 },
              { -9583, 10, -4 },
              { -12681, 10, -4 },
              { -3204, 10, -4 },
              { -278, 10, -4 },
              { -10212, 10, -4 },
              { -11763, 10, -4 },
              { -5399, 10, -4 },
              { 9357, 10, -4 },
              { 15566, 10, -4 },
              { 11627, 10, -4 },
              { 14994, 10, -4 },
              { 29397, 10, -4 },
              { 19046, 10, -4 },
              { -20351, 10, -4 },
              { -10548, 10, -4 },
              { 5464, 10, -4 },
              { -756, 10, -3 },
              { 15, 10, -2 },
              { -16019, 10, -4 },
              { -22329, 10, -4 },
              { -11005, 10, -4 },
              { -6275, 10, -4 },
              { -10844, 10, -4 },
              { 10457, 10, -4 },
              { 14937, 10, -4 },
              { 10505, 10, -4 },
              { 14931, 10, -4 },
              { 26129, 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 "000A033A00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 574303, 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 { 61477, 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 {
                  "10064457 181 17274251893805437543",
                  "10948715 1 11530776889778001372",
                  "11640471 11 16591402138790112916",
                  "12035758 1 18342169020608053666",
                  "12236239 1 16008744706187106314",
                  "12633257 1 15482956060205153163",
                  "13103583 49 16559034900270032543",
                  "13140716 1 17843375613954559106",
                  "13464513 79 18411696625442185011",
                  "14251764 30 18336555962272309835",
                  "14790565 3 17475512149782875632",
                  "15238133 3 16558210279713560899",
                  "15527383 91 17917996062127561867",
                  "16945 1 16978422445244556576",
                  "17357779 13 18411409601393926637",
                  "1813 80 18130805437728958597",
                  "18785283 64 18194123151255815421",
                  "20645477 70 18120071018130342893",
                  "20739085 24 18200888347648934281",
                  "22182313 1 18268687503051148756",
                  "23402539 116 18187926110706240764",
                  "23419403 2 17462323340261422896",
                  "23557571 272 18265046946941991844",
                  "23559900 14 18050840023358085070",
                  "2748010 2 18126254537532168749",
                  "2838139 119 12757149082239897143",
                  "3737641 26 18199479770169932727",
                  "5104073 3 17915453905561453074",
                  "7495541 125 18188215411060837995"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 439, 10, 0 },
                  { 913, 10, -2 },
                  { 269, 10, -2 },
                  { 163, 10, -2 },
                  { 74, 10, -1 },
                  { 235, 10, -2 },
                  { -41, 10, -2 },
                  { -773, 10, -2 },
                  { -101, 10, -2 },
                  { 39, 10, -2 },
                  { 52, 10, -2 },
                  { 48, 10, -2 },
                  { -15, 10, -2 },
                  { 201, 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 { 956307, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2411, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              22,
              47,
              25,
              18,
              45,
              5,
              27,
              39,
              58,
              35,
              1,
              73,
              17,
              13,
              69,
              12,
              55,
              28,
              11,
              15,
              49,
              8,
              54,
              6,
              46,
              20,
              16,
              57,
              42,
              30,
              7,
              40,
              29,
              4,
              53,
              67,
              41,
              19,
              3,
              36,
              51,
              33,
              24,
              65,
              34,
              62,
              59,
              23,
              32,
              38,
              14,
              31,
              44,
              26,
              9,
              56,
              10,
              66,
              37,
              21,
              72,
              70,
              50,
              60,
              63,
              48,
              68,
              61,
              52,
              43,
              64,
              71
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.68",
          "10 -0.12",
          "11 0.42",
          "12 0.09",
          "13 -0.04",
          "14 -0.15",
          "15 0.71",
          "16 -0.15",
          "17 0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "20 0.28",
          "24 0.4",
          "25 0.15",
          "26 0.4",
          "27 0.4",
          "28 0.15",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "4 -0.43",
          "5 -0.57",
          "6 -0.87",
          "7 0.79",
          "8 0.48",
          "9 -0.14"
        }
      },
      {
        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 { 52, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "5 6 7 8 10 13 rings",
          "5 7 8 9 11 12 rings",
          "6 9 12 14 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}