PC-Compounds ::= {
  {
    id {
      id cid 54702675
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        18,
        12,
        20,
        13,
        36,
        15,
        37,
        17,
        38,
        20,
        21,
        11,
        21,
        30,
        22,
        43,
        44,
        11,
        13,
        14,
        24,
        12,
        25,
        18,
        19,
        15,
        26,
        17,
        20,
        16,
        27,
        17,
        28,
        29,
        31,
        32,
        33,
        34,
        35,
        22,
        23,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 14,
        bottom 13,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 12,
        bottom 10,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 18,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 15,
        bottom 10,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 13,
        bottom 16,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 9,
        top 21,
        bottom 23,
        below 39,
        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
        },
        conformers {
          {
            x {
              { 31466, 10, -4 },
              { -2617, 10, -4 },
              { -4478, 10, -4 },
              { -24922, 10, -4 },
              { -34682, 10, -4 },
              { -22489, 10, -4 },
              { 2882, 10, -3 },
              { 12234, 10, -4 },
              { 42889, 10, -4 },
              { -8926, 10, -4 },
              { 565, 10, -3 },
              { 6071, 10, -4 },
              { -9938, 10, -4 },
              { -17344, 10, -4 },
              { -24495, 10, -4 },
              { -30794, 10, -4 },
              { -27162, 10, -4 },
              { 20183, 10, -4 },
              { 1485, 10, -4 },
              { -1461, 10, -3 },
              { 2339, 10, -3 },
              { 28373, 10, -4 },
              { 21897, 10, -4 },
              { -12976, 10, -4 },
              { 10873, 10, -4 },
              { -4118, 10, -4 },
              { -30176, 10, -4 },
              { -41699, 10, -4 },
              { -27908, 10, -4 },
              { 8422, 10, -4 },
              { 20344, 10, -4 },
              { 23815, 10, -4 },
              { 3323, 10, -4 },
              { 6426, 10, -4 },
              { -9329, 10, -4 },
              { -9731, 10, -4 },
              { -3425, 10, -3 },
              { -31256, 10, -4 },
              { 2599, 10, -3 },
              { 11005, 10, -4 },
              { 25454, 10, -4 },
              { 24026, 10, -4 },
              { 47174, 10, -4 },
              { 46435, 10, -4 }
            },
            y {
              { 21853, 10, -4 },
              { 25024, 10, -4 },
              { -17238, 10, -4 },
              { -32903, 10, -4 },
              { 2367, 10, -4 },
              { 25158, 10, -4 },
              { -11238, 10, -4 },
              { -1191, 10, -4 },
              { -16541, 10, -4 },
              { 1063, 10, -4 },
              { 5746, 10, -4 },
              { 21018, 10, -4 },
              { -14164, 10, -4 },
              { 591, 10, -3 },
              { -18764, 10, -4 },
              { -15329, 10, -4 },
              { -171, 10, -3 },
              { 25921, 10, -4 },
              { 28685, 10, -4 },
              { 19374, 10, -4 },
              { -9182, 10, -4 },
              { -15142, 10, -4 },
              { -28717, 10, -4 },
              { 5908, 10, -4 },
              { 3197, 10, -4 },
              { -19892, 10, -4 },
              { -14236, 10, -4 },
              { -16134, 10, -4 },
              { -22838, 10, -4 },
              { -65, 10, -4 },
              { 36787, 10, -4 },
              { 21591, 10, -4 },
              { 39441, 10, -4 },
              { 25248, 10, -4 },
              { 27788, 10, -4 },
              { -12538, 10, -4 },
              { -3562, 10, -3 },
              { 10716, 10, -4 },
              { -8407, 10, -4 },
              { -27736, 10, -4 },
              { -33189, 10, -4 },
              { -35706, 10, -4 },
              { -7322, 10, -4 },
              { -20621, 10, -4 }
            },
            z {
              { 14257, 10, -4 },
              { -604, 10, -3 },
              { 23712, 10, -4 },
              { 12208, 10, -4 },
              { -19296, 10, -4 },
              { -16389, 10, -4 },
              { 8699, 10, -4 },
              { -4024, 10, -4 },
              { -14421, 10, -4 },
              { 8396, 10, -4 },
              { 6879, 10, -4 },
              { 4881, 10, -4 },
              { 10871, 10, -4 },
              { -3164, 10, -4 },
              { 10359, 10, -4 },
              { -3135, 10, -4 },
              { -8434, 10, -4 },
              { 1257, 10, -4 },
              { 17408, 10, -4 },
              { -8975, 10, -4 },
              { -2137, 10, -4 },
              { -15242, 10, -4 },
              { -17671, 10, -4 },
              { 17395, 10, -4 },
              { 16178, 10, -4 },
              { 3562, 10, -4 },
              { 18579, 10, -4 },
              { -2199, 10, -4 },
              { -1061, 10, -3 },
              { -13373, 10, -4 },
              { -168, 10, -4 },
              { -8122, 10, -4 },
              { 16305, 10, -4 },
              { 26546, 10, -4 },
              { 18916, 10, -4 },
              { 3041, 10, -3 },
              { 11768, 10, -4 },
              { -22825, 10, -4 },
              { -23555, 10, -4 },
              { -18346, 10, -4 },
              { -27015, 10, -4 },
              { -9498, 10, -4 },
              { -13667, 10, -4 },
              { -23063, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342B25300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 545194, 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 { 60925, 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 {
                  "10906281 52 18341046337726745368",
                  "11582403 64 16609618022821364821",
                  "11640471 11 14996556343370278492",
                  "12035759 4 16466700864048069765",
                  "12553582 1 18198071291584876330",
                  "12788726 201 17911242711100972330",
                  "13149001 5 18338230445239881628",
                  "16945 1 18187920630185533241",
                  "18915476 22 18129099090219266652",
                  "18981168 100 11386372573072666500",
                  "20600515 1 18044073697699550400",
                  "20905425 154 18190161563763751400",
                  "21285901 2 18262226841803925733",
                  "22182313 1 18189893291764492979",
                  "22802520 49 18408603699296301317",
                  "23419403 2 18338813315377923423",
                  "23526113 38 18341320128763863608",
                  "23557571 272 18115589386390298252",
                  "23558518 356 18336531760237072725",
                  "23559900 14 18261096479684583736",
                  "238 59 17982424273344061789",
                  "2748010 2 18189330350321807123",
                  "3060560 45 16893445039428561311",
                  "484985 159 14042925479158705084",
                  "568465 68 17839179958575824312",
                  "5845 1 12363802186179338199",
                  "81228 2 17983297028094866256",
                  "84936 31 17841734085511355203",
                  "9709674 26 18337942484730347380"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43002, 10, -2 },
                  { 546, 10, -2 },
                  { 395, 10, -2 },
                  { 192, 10, -2 },
                  { 99, 10, -2 },
                  { 17, 10, -2 },
                  { 14, 10, -2 },
                  { -278, 10, -2 },
                  { -133, 10, -2 },
                  { 174, 10, -2 },
                  { -2, 10, -1 },
                  { -47, 10, -2 },
                  { -39, 10, -2 },
                  { 29, 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 { 886656, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2455, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              10,
              8,
              11,
              6,
              12,
              5,
              9,
              4,
              3,
              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 {
          "27",
          "1 -0.29",
          "10 0.14",
          "11 0.3",
          "12 0.28",
          "13 0.28",
          "14 -0.12",
          "15 0.28",
          "16 0.14",
          "17 -0.06",
          "18 0.29",
          "2 -0.43",
          "20 0.71",
          "21 0.57",
          "22 0.33",
          "3 -0.68",
          "30 0.37",
          "36 0.4",
          "37 0.4",
          "38 0.45",
          "4 -0.68",
          "43 0.36",
          "44 0.36",
          "5 -0.53",
          "6 -0.57",
          "7 -0.57",
          "8 -0.73",
          "9 -0.99"
        }
      },
      {
        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 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "6 10 13 14 15 16 17 rings",
          "6 2 10 11 12 14 20 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 6,
      atom-chiral-def 5,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}