PC-Compounds ::= {
  {
    id {
      id cid 31899715
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        18,
        19,
        19,
        20,
        22,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        17,
        20,
        15,
        40,
        16,
        21,
        24,
        23,
        25,
        21,
        23,
        12,
        14,
        16,
        16,
        17,
        39,
        11,
        12,
        15,
        28,
        13,
        29,
        30,
        31,
        32,
        14,
        33,
        34,
        35,
        36,
        37,
        38,
        18,
        19,
        21,
        20,
        22,
        23,
        41,
        42,
        43,
        26,
        44,
        45,
        27,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 12,
        bottom 15,
        below 28,
        parity clockwise,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 16286, 10, -4 },
              { -65842, 10, -4 },
              { -9048, 10, -4 },
              { -5312, 10, -4 },
              { 53416, 10, -4 },
              { 12973, 10, -4 },
              { 44806, 10, -4 },
              { -2729, 10, -3 },
              { -7565, 10, -4 },
              { -46941, 10, -4 },
              { -55887, 10, -4 },
              { -34298, 10, -4 },
              { -48104, 10, -4 },
              { -35314, 10, -4 },
              { -54572, 10, -4 },
              { -14092, 10, -4 },
              { 6336, 10, -4 },
              { 13626, 10, -4 },
              { 27563, 10, -4 },
              { 30395, 10, -4 },
              { 749, 10, -3 },
              { 37827, 10, -4 },
              { 43002, 10, -4 },
              { -12475, 10, -4 },
              { 66596, 10, -4 },
              { -19979, 10, -4 },
              { 76404, 10, -4 },
              { -44041, 10, -4 },
              { -59944, 10, -4 },
              { -64449, 10, -4 },
              { -36915, 10, -4 },
              { -27958, 10, -4 },
              { -45527, 10, -4 },
              { -54423, 10, -4 },
              { -29688, 10, -4 },
              { -37686, 10, -4 },
              { -58001, 10, -4 },
              { -48278, 10, -4 },
              { -1309, 10, -3 },
              { -70528, 10, -4 },
              { 42205, 10, -4 },
              { 4585, 10, -3 },
              { 33698, 10, -4 },
              { -5816, 10, -4 },
              { -19563, 10, -4 },
              { 66853, 10, -4 },
              { 69186, 10, -4 },
              { -26582, 10, -4 },
              { -13061, 10, -4 },
              { -26001, 10, -4 },
              { 76084, 10, -4 },
              { 73803, 10, -4 },
              { 86603, 10, -4 }
            },
            y {
              { -15432, 10, -4 },
              { 13191, 10, -4 },
              { -26228, 10, -4 },
              { 23067, 10, -4 },
              { -5045, 10, -4 },
              { 33409, 10, -4 },
              { -23661, 10, -4 },
              { -16023, 10, -4 },
              { -3789, 10, -4 },
              { -1317, 10, -4 },
              { -13788, 10, -4 },
              { -46, 10, -2 },
              { -25777, 10, -4 },
              { -2826, 10, -3 },
              { 10272, 10, -4 },
              { -16084, 10, -4 },
              { -1534, 10, -4 },
              { 10121, 10, -4 },
              { 7608, 10, -4 },
              { -5872, 10, -4 },
              { 23157, 10, -4 },
              { 18268, 10, -4 },
              { -12437, 10, -4 },
              { 35462, 10, -4 },
              { -10579, 10, -4 },
              { 36746, 10, -4 },
              { -875, 10, -4 },
              { 1567, 10, -4 },
              { -16357, 10, -4 },
              { -11833, 10, -4 },
              { -7541, 10, -4 },
              { 4225, 10, -4 },
              { -23867, 10, -4 },
              { -34724, 10, -4 },
              { -36482, 10, -4 },
              { -31176, 10, -4 },
              { 7748, 10, -4 },
              { 19215, 10, -4 },
              { 4705, 10, -4 },
              { 20602, 10, -4 },
              { 2053, 10, -3 },
              { 15404, 10, -4 },
              { 2752, 10, -3 },
              { 43993, 10, -4 },
              { 35152, 10, -4 },
              { -20113, 10, -4 },
              { -12266, 10, -4 },
              { 28141, 10, -4 },
              { 36979, 10, -4 },
              { 45873, 10, -4 },
              { 8772, 10, -4 },
              { 1045, 10, -4 },
              { -4792, 10, -4 }
            },
            z {
              { -415, 10, -4 },
              { 1714, 10, -4 },
              { 7897, 10, -4 },
              { -4611, 10, -4 },
              { 1723, 10, -4 },
              { 4803, 10, -4 },
              { -8728, 10, -4 },
              { -1964, 10, -4 },
              { 2202, 10, -4 },
              { 14, 10, -4 },
              { 1124, 10, -4 },
              { -8027, 10, -4 },
              { 6598, 10, -4 },
              { -1376, 10, -4 },
              { -634, 10, -3 },
              { 3014, 10, -4 },
              { 624, 10, -4 },
              { -271, 10, -4 },
              { -1831, 10, -4 },
              { -2069, 10, -4 },
              { 345, 10, -4 },
              { -3057, 10, -4 },
              { -3454, 10, -4 },
              { -4541, 10, -4 },
              { 928, 10, -4 },
              { 8543, 10, -4 },
              { 7157, 10, -4 },
              { 10214, 10, -4 },
              { -8746, 10, -4 },
              { 7684, 10, -4 },
              { -18273, 10, -4 },
              { -8925, 10, -4 },
              { 17091, 10, -4 },
              { 6388, 10, -4 },
              { 3147, 10, -4 },
              { -11675, 10, -4 },
              { -1643, 10, -3 },
              { -6897, 10, -4 },
              { 2549, 10, -4 },
              { -2489, 10, -4 },
              { 6717, 10, -4 },
              { -9936, 10, -4 },
              { -7181, 10, -4 },
              { -6236, 10, -4 },
              { -12878, 10, -4 },
              { 6314, 10, -4 },
              { -9581, 10, -4 },
              { 10063, 10, -4 },
              { 17024, 10, -4 },
              { 8692, 10, -4 },
              { 1985, 10, -4 },
              { 1762, 10, -3 },
              { 671, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "01E6C04300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 565392, 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 { 40598, 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 18339380612086239606",
                  "11578080 2 16987130907510850808",
                  "116883 192 18412550881573303452",
                  "12166972 35 17749392615212251508",
                  "12403259 226 18119247513885974703",
                  "12516196 113 18413108381551212754",
                  "12645989 146 18268991054792913487",
                  "12788726 201 18335697187818928082",
                  "12838862 33 18264753399413780349",
                  "13402501 40 18409446981854784103",
                  "138480 1 15312100332445613893",
                  "14028597 1 17677038058809333522",
                  "14866123 147 18123475973143871963",
                  "15183329 4 18187357731729982595",
                  "15196674 1 18337110163397727207",
                  "16087824 20 18265895757899506621",
                  "17492 89 17978227493755169479",
                  "17844677 252 18338243777203425139",
                  "17980427 23 17274556376731711377",
                  "20642791 13 18339646642460546726",
                  "20775438 99 16905480208577700271",
                  "21236236 1 18269554953321865104",
                  "21267235 1 18408891758231465162",
                  "21279426 13 18408885122654212095",
                  "221357 26 18336824307908075463",
                  "23402539 116 18412541020191553551",
                  "23559900 14 18341887519613216296",
                  "25147074 1 18188505618270817468",
                  "3004659 81 18114180865441690446",
                  "335352 9 18410009936192791709",
                  "350125 39 18411698794954719828",
                  "4073 2 17968381263685042082",
                  "5104073 3 18335982072968055915",
                  "59755656 215 18337671901769873414",
                  "59755656 520 16732986427297917987",
                  "7226269 152 18334572425756658515",
                  "9709674 26 17975416025232190531"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51432, 10, -2 },
                  { 154, 10, -1 },
                  { 407, 10, -2 },
                  { 78, 10, -2 },
                  { 886, 10, -2 },
                  { 308, 10, -2 },
                  { 1, 10, -2 },
                  { -638, 10, -2 },
                  { 82, 10, -2 },
                  { -286, 10, -2 },
                  { 42, 10, -2 },
                  { -5, 10, -2 },
                  { 2, 10, -2 },
                  { 52, 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 { 104419, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2998, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              17,
              15,
              33,
              16,
              31,
              9,
              10,
              7,
              34,
              29,
              22,
              20,
              35,
              32,
              40,
              8,
              6,
              14,
              25,
              12,
              28,
              18,
              5,
              23,
              36,
              39,
              3,
              11,
              30,
              26,
              37,
              4,
              38,
              21,
              19,
              13,
              2,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.08",
          "12 0.3",
          "14 0.3",
          "15 0.28",
          "16 0.69",
          "17 0.1",
          "18 -0.09",
          "19 -0.18",
          "2 -0.68",
          "20 -0.05",
          "21 0.81",
          "22 0.18",
          "23 0.81",
          "24 0.28",
          "25 0.28",
          "3 -0.57",
          "39 0.37",
          "4 -0.43",
          "40 0.4",
          "5 -0.43",
          "6 -0.57",
          "7 -0.57",
          "8 -0.66",
          "9 -0.49"
        }
      },
      {
        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 { 112, 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 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 1 17 18 19 20 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 14
    }
  }
}