PC-Compounds ::= {
  {
    id {
      id cid 51573357
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        20
      },
      aid2 {
        11,
        14,
        12,
        27,
        13,
        28,
        15,
        29,
        11,
        16,
        17,
        17,
        18,
        16,
        20,
        17,
        30,
        31,
        19,
        20,
        19,
        33,
        34,
        12,
        21,
        13,
        22,
        14,
        23,
        15,
        24,
        25,
        26,
        18,
        19,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 5,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 11,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 14,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 15,
        bottom 13,
        below 24,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -17502, 10, -4 },
              { -27521, 10, -4 },
              { -17675, 10, -4 },
              { -34234, 10, -4 },
              { 3552, 10, -4 },
              { 25159, 10, -4 },
              { 5251, 10, -4 },
              { 8762, 10, -4 },
              { 28522, 10, -4 },
              { 46758, 10, -4 },
              { -1149, 10, -3 },
              { -18317, 10, -4 },
              { -25926, 10, -4 },
              { -28959, 10, -4 },
              { -31461, 10, -4 },
              { 10363, 10, -4 },
              { 12867, 10, -4 },
              { 23742, 10, -4 },
              { 32978, 10, -4 },
              { 15133, 10, -4 },
              { -13238, 10, -4 },
              { -11299, 10, -4 },
              { -35152, 10, -4 },
              { -37411, 10, -4 },
              { -39993, 10, -4 },
              { -22639, 10, -4 },
              { -22336, 10, -4 },
              { -15716, 10, -4 },
              { -35834, 10, -4 },
              { 1548, 10, -3 },
              { -965, 10, -4 },
              { 11918, 10, -4 },
              { 50111, 10, -4 },
              { 5327, 10, -3 }
            },
            y {
              { 681, 10, -4 },
              { -2436, 10, -3 },
              { 8344, 10, -4 },
              { 22262, 10, -4 },
              { -9761, 10, -4 },
              { -15241, 10, -4 },
              { 14097, 10, -4 },
              { -32405, 10, -4 },
              { 21018, 10, -4 },
              { 5613, 10, -4 },
              { -11122, 10, -4 },
              { -13576, 10, -4 },
              { -74, 10, -3 },
              { 4257, 10, -4 },
              { 19174, 10, -4 },
              { 1832, 10, -4 },
              { -19729, 10, -4 },
              { -178, 10, -3 },
              { 8373, 10, -4 },
              { 23064, 10, -4 },
              { -19187, 10, -4 },
              { -16233, 10, -4 },
              { -2225, 10, -4 },
              { -1292, 10, -4 },
              { 22228, 10, -4 },
              { 24961, 10, -4 },
              { -32335, 10, -4 },
              { 4308, 10, -4 },
              { 31841, 10, -4 },
              { -3995, 10, -3 },
              { -35197, 10, -4 },
              { 333, 10, -2 },
              { -3814, 10, -4 },
              { 13162, 10, -4 }
            },
            z {
              { 10152, 10, -4 },
              { -7517, 10, -4 },
              { -18963, 10, -4 },
              { 17063, 10, -4 },
              { 3393, 10, -4 },
              { 3145, 10, -4 },
              { -842, 10, -4 },
              { 7036, 10, -4 },
              { -3335, 10, -4 },
              { -1675, 10, -4 },
              { 4461, 10, -4 },
              { -9071, 10, -4 },
              { -11779, 10, -4 },
              { 2272, 10, -4 },
              { 3498, 10, -4 },
              { 1003, 10, -4 },
              { 4607, 10, -4 },
              { 887, 10, -4 },
              { -1388, 10, -4 },
              { -2947, 10, -4 },
              { 11653, 10, -4 },
              { -17043, 10, -4 },
              { -17484, 10, -4 },
              { 6546, 10, -4 },
              { -2635, 10, -4 },
              { 593, 10, -4 },
              { -5492, 10, -4 },
              { -2759, 10, -3 },
              { 1755, 10, -3 },
              { 8036, 10, -4 },
              { 7673, 10, -4 },
              { -4547, 10, -4 },
              { -225, 10, -4 },
              { -3347, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0312F26D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 494385, 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 { 76261, 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 {
                  "10382601 240 18190188884124463808",
                  "10967382 1 18336544894066994464",
                  "10980938 120 18263366905959126089",
                  "11582403 64 12097314356573362379",
                  "11640471 11 17988088777057214929",
                  "12173636 292 18202559584080263687",
                  "12403260 363 18193264411631819272",
                  "12491281 212 18411139147076398544",
                  "12553582 1 17832418705390028658",
                  "13140716 1 18335979775297884234",
                  "13583140 156 15720219743024799524",
                  "14178342 30 18340752793569913458",
                  "14790565 3 18262533558594455468",
                  "15279307 12 18413671296759481527",
                  "15309172 13 18260546770450664828",
                  "15442244 35 18339921502739352066",
                  "15775835 57 18335419084143520719",
                  "16945 1 18191292793572020662",
                  "17844478 74 17241618229800133877",
                  "18186145 218 18409728491349495124",
                  "18219364 16 18113614573518481197",
                  "200 152 18198050581315697087",
                  "20510252 161 18051129495141751745",
                  "20645476 183 18202003179757156565",
                  "21501502 16 18335975432653274894",
                  "21524375 3 18115020930695394786",
                  "22094290 62 18267305331045789745",
                  "2334 1 18335416928254658106",
                  "23598291 2 18199457797053520663",
                  "238 59 17682634593952565750",
                  "25 1 18260829276362029242",
                  "2748010 2 18261959668931303018",
                  "350125 39 18191031294424750801",
                  "352729 6 17830172764053802642",
                  "474 4 18334858315943990249",
                  "63268167 104 18335974307361027474",
                  "633830 44 18341339941938890004",
                  "74978 22 18412540981563013711",
                  "7832392 63 18341897355104291056",
                  "81228 2 17178559361094042410",
                  "90525 40 18060136544252076671"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35823, 10, -2 },
                  { 619, 10, -2 },
                  { 291, 10, -2 },
                  { 111, 10, -2 },
                  { 193, 10, -2 },
                  { 85, 10, -2 },
                  { 12, 10, -2 },
                  { -262, 10, -2 },
                  { -1, 10, -2 },
                  { -16, 10, -2 },
                  { -45, 10, -2 },
                  { -108, 10, -2 },
                  { -21, 10, -2 },
                  { -129, 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 { 77942, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1912, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.04.04"
            },
            value ivec {
              1,
              7,
              12,
              11,
              13,
              9,
              5,
              3,
              4,
              6,
              8,
              10,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.56",
          "10 -0.9",
          "11 0.54",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.11",
          "17 0.27",
          "18 0.23",
          "19 0.41",
          "2 -0.68",
          "20 0.47",
          "27 0.4",
          "28 0.4",
          "29 0.4",
          "3 -0.68",
          "30 0.4",
          "31 0.4",
          "32 0.15",
          "33 0.4",
          "34 0.4",
          "4 -0.68",
          "5 0.05",
          "6 -0.57",
          "7 -0.57",
          "8 -0.88",
          "9 -0.62"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        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 {
          "15",
          "1 1 acceptor",
          "1 10 cation",
          "1 10 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 8 donor",
          "3 7 9 20 cation",
          "4 5 6 8 17 cation",
          "5 1 11 12 13 14 rings",
          "5 5 6 16 17 18 rings",
          "6 7 9 16 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}