PC-Compounds ::= {
  {
    id {
      id cid 60193316
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        15,
        42,
        23,
        28,
        7,
        8,
        10,
        16,
        7,
        8,
        14,
        29,
        15,
        30,
        16,
        31,
        10,
        11,
        12,
        32,
        13,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        17,
        18,
        39,
        40,
        19,
        20,
        21,
        41,
        22,
        43,
        23,
        24,
        22,
        44,
        45,
        25,
        26,
        46,
        27,
        47,
        27,
        48,
        49,
        50,
        51,
        52
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        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,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 14,
        bottom 8,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 15,
        bottom 6,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 6,
        bottom 16,
        below 31,
        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
        },
        conformers {
          {
            x {
              { -37125, 10, -4 },
              { -10508, 10, -4 },
              { 34534, 10, -4 },
              { -19952, 10, -4 },
              { -20185, 10, -4 },
              { -212, 10, -4 },
              { -7844, 10, -4 },
              { -13328, 10, -4 },
              { -42735, 10, -4 },
              { -33218, 10, -4 },
              { -44417, 10, -4 },
              { -57878, 10, -4 },
              { -59162, 10, -4 },
              { 717, 10, -3 },
              { -7177, 10, -4 },
              { -1713, 10, -3 },
              { 20692, 10, -4 },
              { 49, 10, -4 },
              { 27096, 10, -4 },
              { 28282, 10, -4 },
              { 6452, 10, -4 },
              { 19976, 10, -4 },
              { 34942, 10, -4 },
              { 28878, 10, -4 },
              { 42199, 10, -4 },
              { 36135, 10, -4 },
              { 42795, 10, -4 },
              { 41669, 10, -4 },
              { 6257, 10, -4 },
              { -6439, 10, -4 },
              { -14248, 10, -4 },
              { -41053, 10, -4 },
              { -43114, 10, -4 },
              { -38576, 10, -4 },
              { -63203, 10, -4 },
              { -60597, 10, -4 },
              { -60878, 10, -4 },
              { -66427, 10, -4 },
              { 3042, 10, -4 },
              { -13902, 10, -4 },
              { -10465, 10, -4 },
              { -9783, 10, -4 },
              { 37634, 10, -4 },
              { 914, 10, -4 },
              { 24961, 10, -4 },
              { 23738, 10, -4 },
              { 47628, 10, -4 },
              { 36595, 10, -4 },
              { 4844, 10, -3 },
              { 40253, 10, -4 },
              { 37565, 10, -4 },
              { 52442, 10, -4 }
            },
            y {
              { 16981, 10, -4 },
              { 278, 10, -2 },
              { 13613, 10, -4 },
              { 7201, 10, -4 },
              { -26607, 10, -4 },
              { 2497, 10, -4 },
              { 13862, 10, -4 },
              { -1656, 10, -4 },
              { -467, 10, -4 },
              { 8791, 10, -4 },
              { 2161, 10, -4 },
              { 2159, 10, -4 },
              { -2059, 10, -4 },
              { -7965, 10, -4 },
              { 146, 10, -2 },
              { -15493, 10, -4 },
              { -10743, 10, -4 },
              { -14716, 10, -4 },
              { -20271, 10, -4 },
              { -3855, 10, -4 },
              { -24245, 10, -4 },
              { -27021, 10, -4 },
              { 8068, 10, -4 },
              { -9294, 10, -4 },
              { 1455, 10, -3 },
              { -2811, 10, -4 },
              { 9112, 10, -4 },
              { 25811, 10, -4 },
              { 6975, 10, -4 },
              { 23543, 10, -4 },
              { 1937, 10, -4 },
              { -11011, 10, -4 },
              { 12637, 10, -4 },
              { -4178, 10, -4 },
              { -4161, 10, -4 },
              { 12626, 10, -4 },
              { -12794, 10, -4 },
              { 3537, 10, -4 },
              { 12931, 10, -4 },
              { 77, 10, -2 },
              { -12899, 10, -4 },
              { 2806, 10, -3 },
              { -22564, 10, -4 },
              { -295, 10, -2 },
              { -34438, 10, -4 },
              { -18575, 10, -4 },
              { 23828, 10, -4 },
              { -7044, 10, -4 },
              { 14151, 10, -4 },
              { 28774, 10, -4 },
              { 33893, 10, -4 },
              { 24472, 10, -4 }
            },
            z {
              { 11643, 10, -4 },
              { 23653, 10, -4 },
              { 9192, 10, -4 },
              { 145, 10, -4 },
              { -6233, 10, -4 },
              { -2442, 10, -4 },
              { 4473, 10, -4 },
              { -9213, 10, -4 },
              { -4536, 10, -4 },
              { 3251, 10, -4 },
              { -19646, 10, -4 },
              { -3171, 10, -4 },
              { -17959, 10, -4 },
              { 6132, 10, -4 },
              { 19552, 10, -4 },
              { -756, 10, -3 },
              { 414, 10, -3 },
              { 16046, 10, -4 },
              { 12063, 10, -4 },
              { -6098, 10, -4 },
              { 23971, 10, -4 },
              { 2198, 10, -3 },
              { -3262, 10, -4 },
              { -18928, 10, -4 },
              { -13255, 10, -4 },
              { -28923, 10, -4 },
              { -26087, 10, -4 },
              { 11073, 10, -4 },
              { -10124, 10, -4 },
              { -508, 10, -4 },
              { -19535, 10, -4 },
              { -2043, 10, -4 },
              { -22601, 10, -4 },
              { -26364, 10, -4 },
              { 3986, 10, -4 },
              { -1373, 10, -4 },
              { -19363, 10, -4 },
              { -23899, 10, -4 },
              { 23105, 10, -4 },
              { 24724, 10, -4 },
              { 17999, 10, -4 },
              { 33347, 10, -4 },
              { 10656, 10, -4 },
              { 31695, 10, -4 },
              { 28152, 10, -4 },
              { -21323, 10, -4 },
              { -11834, 10, -4 },
              { -38914, 10, -4 },
              { -33879, 10, -4 },
              { 2152, 10, -3 },
              { 4923, 10, -4 },
              { 9608, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03967A2400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1031765, 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 { 45674, 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 {
                  "10165383 225 17029996369664074004",
                  "10554248 39 18046608029494675823",
                  "12788726 201 18130788919590777577",
                  "133893 2 17533229552688599114",
                  "13911987 19 17532112611788514029",
                  "14022347 108 17989480814754835619",
                  "15324115 91 18040709251625352402",
                  "15664445 248 17346023589039745280",
                  "16752209 62 18200871756443340951",
                  "1813 80 17346303900428315297",
                  "19319366 153 18188474840076511379",
                  "23559900 14 16988284144826496756",
                  "238 59 17458916916110550498",
                  "4340502 62 17821442465735556315",
                  "469060 322 17243321558116608915",
                  "474 4 17748826319537484230",
                  "495365 180 17023185989734914338",
                  "57527295 17 17913519886261918236",
                  "6034566 193 16879655870609600654",
                  "621550 5 15554171384806361065",
                  "633830 44 18117865225236315549",
                  "70251023 43 17606959486537676979"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54866, 10, -2 },
                  { 1036, 10, -2 },
                  { 28, 10, -1 },
                  { 255, 10, -2 },
                  { 1019, 10, -2 },
                  { 223, 10, -2 },
                  { 192, 10, -2 },
                  { -762, 10, -2 },
                  { -139, 10, -2 },
                  { -319, 10, -2 },
                  { -137, 10, -2 },
                  { -41, 10, -2 },
                  { -38, 10, -2 },
                  { 2, 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 { 1191871, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2985, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              4,
              11,
              7,
              5,
              10,
              8,
              12,
              9,
              3,
              2,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.57",
          "10 0.58",
          "14 -0.11",
          "15 0.28",
          "16 0.38",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "3 -0.36",
          "4 -0.51",
          "41 0.15",
          "42 0.4",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.56",
          "6 0.11",
          "7 0.22",
          "8 0.41",
          "9 0.05"
        }
      },
      {
        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 { 76, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "4 4 6 7 8 rings",
          "4 9 11 12 13 rings",
          "6 14 17 18 19 21 22 rings",
          "6 20 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}