PC-Compounds ::= {
  {
    id {
      id cid 10019801
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        5,
        6,
        12,
        50,
        12,
        17,
        51,
        6,
        7,
        25,
        9,
        26,
        8,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        12,
        32,
        33,
        16,
        34,
        14,
        15,
        35,
        36,
        17,
        37,
        38,
        18,
        39,
        40,
        21,
        41,
        19,
        42,
        20,
        43,
        44,
        22,
        45,
        46,
        47,
        48,
        23,
        49,
        24,
        52,
        24,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 9,
        below 26,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 14,
        bottom 19,
        below 42,
        parity any,
        type tetrahedral
      },
      planar {
        left 9,
        ltop 6,
        lbottom 31,
        right 11,
        rtop 34,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 16,
        ltop 11,
        lbottom 41,
        right 21,
        rtop 49,
        rbottom 23,
        parity opposite,
        type planar
      },
      planar {
        left 19,
        ltop 17,
        lbottom 45,
        right 22,
        rtop 52,
        rbottom 24,
        parity opposite,
        type planar
      },
      planar {
        left 23,
        ltop 21,
        lbottom 53,
        right 24,
        rtop 54,
        rbottom 22,
        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
        },
        conformers {
          {
            x {
              { -51453, 10, -4 },
              { -117992, 10, -4 },
              { -103733, 10, -4 },
              { 69733, 10, -4 },
              { -56148, 10, -4 },
              { -44774, 10, -4 },
              { -69746, 10, -4 },
              { -80875, 10, -4 },
              { -3129, 10, -3 },
              { -94835, 10, -4 },
              { -20285, 10, -4 },
              { -105618, 10, -4 },
              { 90189, 10, -4 },
              { 76416, 10, -4 },
              { 100366, 10, -4 },
              { -7277, 10, -4 },
              { 65803, 10, -4 },
              { 114389, 10, -4 },
              { 52225, 10, -4 },
              { 123895, 10, -4 },
              { 4254, 10, -4 },
              { 41262, 10, -4 },
              { 17272, 10, -4 },
              { 28224, 10, -4 },
              { -54342, 10, -4 },
              { -46707, 10, -4 },
              { -71638, 10, -4 },
              { -70352, 10, -4 },
              { -80389, 10, -4 },
              { -79042, 10, -4 },
              { -30492, 10, -4 },
              { -96765, 10, -4 },
              { -95497, 10, -4 },
              { -20975, 10, -4 },
              { 89085, 10, -4 },
              { 94129, 10, -4 },
              { 72842, 10, -4 },
              { 77679, 10, -4 },
              { 96404, 10, -4 },
              { 101197, 10, -4 },
              { -6986, 10, -4 },
              { 65302, 10, -4 },
              { 118653, 10, -4 },
              { 113645, 10, -4 },
              { 51519, 10, -4 },
              { 125153, 10, -4 },
              { 133734, 10, -4 },
              { 120117, 10, -4 },
              { 3961, 10, -4 },
              { -125044, 10, -4 },
              { 63107, 10, -4 },
              { 42019, 10, -4 },
              { 17878, 10, -4 },
              { 27535, 10, -4 }
            },
            y {
              { 31, 10, -3 },
              { -896, 10, -4 },
              { 16537, 10, -4 },
              { 24327, 10, -4 },
              { -347, 10, -3 },
              { -10666, 10, -4 },
              { -9348, 10, -4 },
              { 753, 10, -4 },
              { -9365, 10, -4 },
              { -5492, 10, -4 },
              { -5433, 10, -4 },
              { 4702, 10, -4 },
              { 2136, 10, -4 },
              { 1834, 10, -4 },
              { -7262, 10, -4 },
              { -4361, 10, -4 },
              { 10629, 10, -4 },
              { -7215, 10, -4 },
              { 9474, 10, -4 },
              { -17173, 10, -4 },
              { -549, 10, -4 },
              { 5541, 10, -4 },
              { 525, 10, -4 },
              { 4463, 10, -4 },
              { 3378, 10, -4 },
              { -20524, 10, -4 },
              { -13773, 10, -4 },
              { -17592, 10, -4 },
              { 9025, 10, -4 },
              { 5211, 10, -4 },
              { -11952, 10, -4 },
              { -9783, 10, -4 },
              { -13415, 10, -4 },
              { -2878, 10, -4 },
              { -636, 10, -4 },
              { 12367, 10, -4 },
              { -8538, 10, -4 },
              { 5113, 10, -4 },
              { -17491, 10, -4 },
              { -4676, 10, -4 },
              { -699, 10, -3 },
              { 7811, 10, -4 },
              { 2852, 10, -4 },
              { -9479, 10, -4 },
              { 12093, 10, -4 },
              { -15013, 10, -4 },
              { -16684, 10, -4 },
              { -27396, 10, -4 },
              { 208, 10, -3 },
              { 5667, 10, -4 },
              { 2948, 10, -3 },
              { 2979, 10, -4 },
              { -2042, 10, -4 },
              { 7013, 10, -4 }
            },
            z {
              { 8378, 10, -4 },
              { 77, 10, -3 },
              { 3688, 10, -4 },
              { -2663, 10, -4 },
              { -4627, 10, -4 },
              { 2021, 10, -4 },
              { -4559, 10, -4 },
              { -1378, 10, -4 },
              { -3808, 10, -4 },
              { -165, 10, -3 },
              { 2811, 10, -4 },
              { 1244, 10, -4 },
              { -3056, 10, -4 },
              { 3711, 10, -4 },
              { 3513, 10, -4 },
              { -343, 10, -3 },
              { -3098, 10, -4 },
              { -2622, 10, -4 },
              { 324, 10, -3 },
              { 3837, 10, -4 },
              { 2299, 10, -4 },
              { -3419, 10, -4 },
              { -3945, 10, -4 },
              { 2744, 10, -4 },
              { -12796, 10, -4 },
              { 6113, 10, -4 },
              { -14415, 10, -4 },
              { 2662, 10, -4 },
              { -8578, 10, -4 },
              { 8482, 10, -4 },
              { -14347, 10, -4 },
              { -11543, 10, -4 },
              { 5884, 10, -4 },
              { 13352, 10, -4 },
              { -13611, 10, -4 },
              { -2853, 10, -4 },
              { 4021, 10, -4 },
              { 14115, 10, -4 },
              { 313, 10, -3 },
              { 14147, 10, -4 },
              { -14006, 10, -4 },
              { -13689, 10, -4 },
              { -1798, 10, -4 },
              { -13325, 10, -4 },
              { 13778, 10, -4 },
              { 14493, 10, -4 },
              { -931, 10, -4 },
              { 2826, 10, -4 },
              { 12874, 10, -4 },
              { 2619, 10, -4 },
              { -7579, 10, -4 },
              { -13957, 10, -4 },
              { -14492, 10, -4 },
              { 13296, 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 "0098E3D900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 194009, 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 { 40655, 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 {
                  "106641 1 9223234048488400986",
                  "10883706 142 18040154029162232103",
                  "12013929 2 18334858316381599786",
                  "12559415 90 17988922267264543713",
                  "14251764 46 18131069342168443223",
                  "14251920 1 18409166615776233535",
                  "14344974 52 9655568613484227446",
                  "15061470 23 18343300388235246880",
                  "15510794 2 18186525423071566955",
                  "21362267 2 16845276268255968153",
                  "21792934 111 17560796655056481784",
                  "232437 2 18260546735996227727",
                  "23581129 1 18409448089539582310",
                  "3092352 35 18410572912639307103",
                  "33684 2 18202846560519729174",
                  "4874694 18 16200435775160244439",
                  "57303763 39 11963688728459395953",
                  "67123 10 18410855486873892207",
                  "9663363 56 14692571017864987291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47043, 10, -2 },
                  { 5457, 10, -2 },
                  { 133, 10, -2 },
                  { 72, 10, -2 },
                  { 649, 10, -2 },
                  { 36, 10, -2 },
                  { 0, 10, 0 },
                  { -589, 10, -2 },
                  { 254, 10, -2 },
                  { 213, 10, -2 },
                  { 0, 10, 0 },
                  { 6, 10, -2 },
                  { -2, 10, -2 },
                  { -97, 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 { 905067, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2856, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              73,
              25,
              44,
              80,
              61,
              83,
              41,
              38,
              47,
              23,
              59,
              2,
              72,
              77,
              91,
              69,
              70,
              78,
              51,
              37,
              58,
              63,
              84,
              14,
              97,
              68,
              101,
              95,
              105,
              5,
              48,
              6,
              86,
              30,
              79,
              75,
              3,
              57,
              81,
              22,
              45,
              104,
              92,
              52,
              96,
              11,
              33,
              98,
              56,
              93,
              76,
              94,
              65,
              8,
              34,
              88,
              71,
              39,
              90,
              16,
              102,
              19,
              43,
              17,
              24,
              85,
              36,
              66,
              46,
              53,
              18,
              15,
              55,
              64,
              62,
              10,
              7,
              67,
              28,
              42,
              87,
              21,
              13,
              99,
              74,
              35,
              40,
              12,
              9,
              54,
              103,
              60,
              49,
              20,
              100,
              27,
              82,
              29,
              50,
              26,
              31,
              32,
              4,
              89
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.3",
          "10 0.06",
          "11 -0.15",
          "12 0.66",
          "16 -0.15",
          "17 0.42",
          "19 -0.29",
          "2 -0.65",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.1",
          "26 0.1",
          "3 -0.57",
          "31 0.15",
          "34 0.15",
          "4 -0.68",
          "41 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.05",
          "50 0.5",
          "51 0.4",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.09",
          "7 0.09",
          "9 -0.19"
        }
      },
      {
        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 { 136, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "3 2 3 12 anion",
          "4 13 14 15 18 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}