PC-Compounds ::= {
  {
    id {
      id cid 16219440
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        12,
        14,
        14,
        20,
        19,
        21,
        13,
        38,
        15,
        39,
        16,
        40,
        17,
        41,
        18,
        42,
        21,
        43,
        22,
        44,
        23,
        45,
        13,
        16,
        24,
        19,
        25,
        15,
        26,
        17,
        27,
        21,
        28,
        18,
        29,
        20,
        30,
        22,
        31,
        23,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 16,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 19,
        bottom 12,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 2,
        bottom 15,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 14,
        bottom 17,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 21,
        bottom 12,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 7,
        top 18,
        bottom 15,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 8,
        top 20,
        bottom 17,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 13,
        bottom 22,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 2,
        top 18,
        bottom 23,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 3,
        top 9,
        bottom 16,
        below 33,
        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,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { -2475, 10, -4 },
              { -18429, 10, -4 },
              { 38377, 10, -4 },
              { 20333, 10, -4 },
              { -12634, 10, -4 },
              { 7358, 10, -4 },
              { -39897, 10, -4 },
              { -45853, 10, -4 },
              { 29865, 10, -4 },
              { 55696, 10, -4 },
              { -25193, 10, -4 },
              { 1023, 10, -3 },
              { 19934, 10, -4 },
              { -10926, 10, -4 },
              { -20311, 10, -4 },
              { 15673, 10, -4 },
              { -305, 10, -2 },
              { -37747, 10, -4 },
              { 34048, 10, -4 },
              { -27585, 10, -4 },
              { 29936, 10, -4 },
              { 44355, 10, -4 },
              { -34254, 10, -4 },
              { 9074, 10, -4 },
              { 16493, 10, -4 },
              { -4859, 10, -4 },
              { -25537, 10, -4 },
              { 15486, 10, -4 },
              { -25447, 10, -4 },
              { -44518, 10, -4 },
              { 34014, 10, -4 },
              { -21784, 10, -4 },
              { 3396, 10, -3 },
              { 47585, 10, -4 },
              { 40412, 10, -4 },
              { -36896, 10, -4 },
              { -43206, 10, -4 },
              { 2522, 10, -3 },
              { -18868, 10, -4 },
              { 11159, 10, -4 },
              { -46335, 10, -4 },
              { -40018, 10, -4 },
              { 377, 10, -2 },
              { 62099, 10, -4 },
              { -29657, 10, -4 }
            },
            y {
              { 3052, 10, -4 },
              { -5955, 10, -4 },
              { -4342, 10, -4 },
              { 17916, 10, -4 },
              { 2851, 10, -3 },
              { -22852, 10, -4 },
              { 24011, 10, -4 },
              { 304, 10, -3 },
              { -2419, 10, -3 },
              { 10619, 10, -4 },
              { -339, 10, -2 },
              { -1911, 10, -4 },
              { 9724, 10, -4 },
              { 5619, 10, -4 },
              { 17324, 10, -4 },
              { -11351, 10, -4 },
              { 13424, 10, -4 },
              { 552, 10, -4 },
              { 4408, 10, -4 },
              { -10437, 10, -4 },
              { -15742, 10, -4 },
              { 15592, 10, -4 },
              { -2311, 10, -3 },
              { -7708, 10, -4 },
              { 1613, 10, -3 },
              { 8552, 10, -4 },
              { 2037, 10, -3 },
              { -6286, 10, -4 },
              { 12121, 10, -4 },
              { -2636, 10, -4 },
              { -1305, 10, -4 },
              { -12943, 10, -4 },
              { -21643, 10, -4 },
              { 19117, 10, -4 },
              { 24005, 10, -4 },
              { -22223, 10, -4 },
              { -25524, 10, -4 },
              { 13147, 10, -4 },
              { 35649, 10, -4 },
              { -28547, 10, -4 },
              { 21196, 10, -4 },
              { 3982, 10, -4 },
              { -29913, 10, -4 },
              { 17909, 10, -4 },
              { -41862, 10, -4 }
            },
            z {
              { 438, 10, -3 },
              { -10603, 10, -4 },
              { 575, 10, -3 },
              { 9744, 10, -4 },
              { 532, 10, -4 },
              { 12125, 10, -4 },
              { 8542, 10, -4 },
              { -8625, 10, -4 },
              { -393, 10, -3 },
              { -1276, 10, -3 },
              { -4301, 10, -4 },
              { 259, 10, -4 },
              { -1967, 10, -4 },
              { -6829, 10, -4 },
              { -3789, 10, -4 },
              { 1098, 10, -3 },
              { 6919, 10, -4 },
              { 2886, 10, -4 },
              { -4784, 10, -4 },
              { -487, 10, -4 },
              { 7569, 10, -4 },
              { -5888, 10, -4 },
              { -5724, 10, -4 },
              { -9012, 10, -4 },
              { -10149, 10, -4 },
              { -15488, 10, -4 },
              { -12935, 10, -4 },
              { 20703, 10, -4 },
              { 16566, 10, -4 },
              { 10882, 10, -4 },
              { -14158, 10, -4 },
              { 8489, 10, -4 },
              { 1588, 10, -3 },
              { 3961, 10, -4 },
              { -11674, 10, -4 },
              { -16312, 10, -4 },
              { 93, 10, -4 },
              { 1666, 10, -3 },
              { 2712, 10, -4 },
              { 1903, 10, -3 },
              { 15264, 10, -4 },
              { -16341, 10, -4 },
              { -3321, 10, -4 },
              { -13388, 10, -4 },
              { -7652, 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 "00F77D3000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 650665, 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 { 10671, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 17917987300225433927",
                  "10498660 4 18336258032964008877",
                  "10616163 171 18340770441569732303",
                  "11552529 35 17846218929417555091",
                  "12173636 292 18197488533347748485",
                  "12553582 1 18124304158992970895",
                  "12633257 1 18267299824855791003",
                  "12788726 201 17416695639555447705",
                  "13032168 30 18336829813523100371",
                  "13224815 77 17894631448136639632",
                  "13533116 47 18342450414312668583",
                  "13631057 29 18268430324556465775",
                  "13760787 19 18410578379050869956",
                  "14081887 123 18127392652721166171",
                  "14178342 30 18339905100306799816",
                  "14790565 3 18196095447973759689",
                  "15238133 3 17773596014166370416",
                  "15415430 112 18411418457605986783",
                  "16752209 62 18200011951472620903",
                  "18186145 218 18187364273260196774",
                  "19050596 39 18334292028985518400",
                  "19422 9 18411697660281266603",
                  "20281475 54 18411131433441800286",
                  "21501502 16 18408600353379744770",
                  "21634736 98 18122339339881492126",
                  "23402539 116 18262234538380240052",
                  "23402655 69 18407760330912332420",
                  "23493267 7 17988650670353462593",
                  "23557571 272 18059868280399738916",
                  "23559900 14 18270108149383614281",
                  "23566358 27 18262803943564401622",
                  "2838139 119 17023474165768183556",
                  "34934 24 18334855017867971317",
                  "469060 322 14852178406866292219",
                  "474 4 17822017535960203180",
                  "5104073 3 18335983082048032792",
                  "58051976 378 18409447003392930542",
                  "7097593 13 18119799214576437954",
                  "9709674 26 18271805687973300175"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40877, 10, -2 },
                  { 927, 10, -2 },
                  { 301, 10, -2 },
                  { 103, 10, -2 },
                  { 39, 10, -1 },
                  { 106, 10, -2 },
                  { -4, 10, -2 },
                  { -165, 10, -2 },
                  { 183, 10, -2 },
                  { -154, 10, -2 },
                  { -15, 10, -2 },
                  { 24, 10, -2 },
                  { 5, 10, -2 },
                  { -142, 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 { 837971, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2306, 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 {
              1,
              21,
              16,
              53,
              46,
              58,
              55,
              7,
              27,
              61,
              57,
              14,
              52,
              30,
              35,
              9,
              45,
              36,
              47,
              34,
              50,
              39,
              29,
              31,
              33,
              60,
              56,
              42,
              44,
              49,
              48,
              59,
              54,
              8,
              32,
              15,
              10,
              22,
              37,
              51,
              18,
              5,
              43,
              41,
              26,
              6,
              11,
              28,
              23,
              3,
              40,
              17,
              25,
              38,
              13,
              12,
              20,
              2,
              24,
              19,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.56",
          "10 -0.68",
          "11 -0.68",
          "12 0.28",
          "13 0.28",
          "14 0.56",
          "15 0.28",
          "16 0.28",
          "17 0.28",
          "18 0.28",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.56",
          "22 0.28",
          "23 0.28",
          "3 -0.56",
          "38 0.4",
          "39 0.4",
          "4 -0.68",
          "40 0.4",
          "41 0.4",
          "42 0.4",
          "43 0.4",
          "44 0.4",
          "45 0.4",
          "5 -0.68",
          "6 -0.68",
          "7 -0.68",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 64, 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 {
          "21",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 2 14 15 17 18 20 rings",
          "6 3 12 13 16 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 10,
      atom-chiral-def 9,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}