PC-Compounds ::= {
  {
    id {
      id cid 57180719
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        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,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        2,
        3,
        4,
        15,
        46,
        6,
        7,
        11,
        9,
        16,
        12,
        23,
        24,
        10,
        11,
        13,
        13,
        15,
        14,
        25,
        26,
        27,
        17,
        28,
        29,
        30,
        18,
        31,
        32,
        19,
        20,
        33,
        21,
        34,
        35,
        22,
        36,
        37,
        20,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 29667, 10, -4 },
              { 35976, 10, -4 },
              { 33203, 10, -4 },
              { 32978, 10, -4 },
              { -15698, 10, -4 },
              { -8736, 10, -4 },
              { -30534, 10, -4 },
              { 4879, 10, -4 },
              { 5298, 10, -4 },
              { 12105, 10, -4 },
              { -8921, 10, -4 },
              { -38165, 10, -4 },
              { 11955, 10, -4 },
              { 13088, 10, -4 },
              { 12259, 10, -4 },
              { -15394, 10, -4 },
              { -53286, 10, -4 },
              { 20851, 10, -4 },
              { 5482, 10, -4 },
              { -8318, 10, -4 },
              { -60821, 10, -4 },
              { 22133, 10, -4 },
              { -33602, 10, -4 },
              { -33464, 10, -4 },
              { 7053, 10, -4 },
              { 22166, 10, -4 },
              { -14373, 10, -4 },
              { -35108, 10, -4 },
              { -35678, 10, -4 },
              { 22693, 10, -4 },
              { 3018, 10, -4 },
              { 18021, 10, -4 },
              { -26118, 10, -4 },
              { -56484, 10, -4 },
              { -55924, 10, -4 },
              { 15791, 10, -4 },
              { 30872, 10, -4 },
              { 10584, 10, -4 },
              { -13584, 10, -4 },
              { -58654, 10, -4 },
              { -71611, 10, -4 },
              { -58078, 10, -4 },
              { 2746, 10, -3 },
              { 27702, 10, -4 },
              { 12281, 10, -4 },
              { 34161, 10, -4 }
            },
            y {
              { 21068, 10, -4 },
              { 19329, 10, -4 },
              { 34361, 10, -4 },
              { 9268, 10, -4 },
              { -1889, 10, -4 },
              { 9727, 10, -4 },
              { -1949, 10, -4 },
              { -1451, 10, -3 },
              { 9129, 10, -4 },
              { -27385, 10, -4 },
              { -13921, 10, -4 },
              { -2141, 10, -4 },
              { -3068, 10, -4 },
              { -35702, 10, -4 },
              { 20744, 10, -4 },
              { 21923, 10, -4 },
              { -2586, 10, -4 },
              { -48683, 10, -4 },
              { 32776, 10, -4 },
              { 33365, 10, -4 },
              { -3182, 10, -4 },
              { -56673, 10, -4 },
              { 6583, 10, -4 },
              { -10752, 10, -4 },
              { -33229, 10, -4 },
              { -25384, 10, -4 },
              { -22896, 10, -4 },
              { -10955, 10, -4 },
              { 6571, 10, -4 },
              { -4173, 10, -4 },
              { -38026, 10, -4 },
              { -29796, 10, -4 },
              { 23022, 10, -4 },
              { 6287, 10, -4 },
              { -11351, 10, -4 },
              { -54794, 10, -4 },
              { -4642, 10, -3 },
              { 41928, 10, -4 },
              { 42744, 10, -4 },
              { 5607, 10, -4 },
              { -3484, 10, -4 },
              { -12125, 10, -4 },
              { -50948, 10, -4 },
              { -65918, 10, -4 },
              { -5936, 10, -3 },
              { 10758, 10, -4 }
            },
            z {
              { 3954, 10, -4 },
              { -10995, 10, -4 },
              { 8611, 10, -4 },
              { 11728, 10, -4 },
              { -7621, 10, -4 },
              { -3901, 10, -4 },
              { -9652, 10, -4 },
              { -7902, 10, -4 },
              { -2168, 10, -4 },
              { -10035, 10, -4 },
              { -9605, 10, -4 },
              { 3652, 10, -4 },
              { -4207, 10, -4 },
              { 2842, 10, -4 },
              { 1553, 10, -4 },
              { -186, 10, -3 },
              { 1455, 10, -4 },
              { 63, 10, -3 },
              { 3538, 10, -4 },
              { 1835, 10, -4 },
              { 14647, 10, -4 },
              { 13502, 10, -4 },
              { -15825, 10, -4 },
              { -15535, 10, -4 },
              { -17836, 10, -4 },
              { -13946, 10, -4 },
              { -1244, 10, -3 },
              { 9444, 10, -4 },
              { 9808, 10, -4 },
              { -3413, 10, -4 },
              { 6534, 10, -4 },
              { 10669, 10, -4 },
              { -3158, 10, -4 },
              { -4131, 10, -4 },
              { -4576, 10, -4 },
              { -6933, 10, -4 },
              { -3193, 10, -4 },
              { 6379, 10, -4 },
              { 3349, 10, -4 },
              { 20803, 10, -4 },
              { 12837, 10, -4 },
              { 20333, 10, -4 },
              { 21162, 10, -4 },
              { 11685, 10, -4 },
              { 17447, 10, -4 },
              { -15503, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0368822F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 429423, 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 { 40678, 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 18272662250812761045",
                  "10411042 1 17980196392636485519",
                  "10493431 412 18055914544155786273",
                  "10967382 1 18342171219309581509",
                  "12553582 1 18126848201377317247",
                  "12592029 89 18341054107301153473",
                  "12788726 201 17328611435076483411",
                  "13140716 1 18339637961841453350",
                  "14790565 3 18196664101459451957",
                  "14844126 61 17544467558226752379",
                  "14863182 85 18263095447067851933",
                  "15420108 30 17917988399900969239",
                  "15475509 84 17842008693442281769",
                  "16945 1 18270389620039062029",
                  "19591789 44 18341332279194819012",
                  "19784866 9 18201726206027849057",
                  "20028762 73 17696193986628388151",
                  "20101258 96 17908423545891857154",
                  "20739085 24 18336835285386100061",
                  "21421861 104 18337675213590156593",
                  "21650355 55 17329985798619522310",
                  "21796203 349 17979103529660710691",
                  "22956985 138 18262235495857831826",
                  "2748010 2 16973631318778646916",
                  "3091708 16 9473320197140304295",
                  "3421961 26 18337961082608944379",
                  "43471831 8 18412259532335176724",
                  "5104073 3 17836067250254252432",
                  "58807428 26 18269825579094777960",
                  "633830 44 17916588794328580293",
                  "79837 15 17836084846671563731",
                  "81228 2 17047387104013877535",
                  "9841814 1 18198073482218898039"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43899, 10, -2 },
                  { 759, 10, -2 },
                  { 665, 10, -2 },
                  { 114, 10, -2 },
                  { 1004, 10, -2 },
                  { 177, 10, -2 },
                  { 12, 10, -2 },
                  { 802, 10, -2 },
                  { 318, 10, -2 },
                  { -913, 10, -2 },
                  { 234, 10, -2 },
                  { -1, 10, -2 },
                  { 5, 10, -1 },
                  { 1, 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 { 903408, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2538, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              30,
              9,
              41,
              27,
              8,
              12,
              32,
              37,
              40,
              13,
              15,
              19,
              31,
              18,
              2,
              39,
              35,
              16,
              17,
              7,
              34,
              38,
              11,
              33,
              23,
              36,
              3,
              28,
              26,
              24,
              42,
              14,
              20,
              21,
              29,
              25,
              6,
              5,
              22,
              4,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 1.49",
          "10 0.14",
          "11 -0.15",
          "13 -0.15",
          "15 -0.01",
          "16 -0.15",
          "19 -0.15",
          "2 -0.68",
          "20 -0.15",
          "27 0.15",
          "3 -0.65",
          "30 0.15",
          "33 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "46 0.5",
          "5 -0.14",
          "7 0.14",
          "8 -0.14"
        }
      },
      {
        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 { 7, 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 {
          "8",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "4 1 2 3 4 anion",
          "6 5 6 8 9 11 13 rings",
          "6 6 9 15 16 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}