PC-Compounds ::= {
  {
    id {
      id cid 52240695
    },
    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
      },
      element {
        br,
        f,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23
      },
      aid2 {
        21,
        22,
        15,
        9,
        11,
        30,
        9,
        12,
        10,
        15,
        31,
        8,
        9,
        24,
        25,
        10,
        26,
        27,
        28,
        29,
        12,
        13,
        14,
        16,
        32,
        17,
        33,
        18,
        17,
        34,
        35,
        19,
        20,
        21,
        36,
        22,
        37,
        23,
        23,
        38
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 30871, 10, -4 },
              { 37529, 10, -4 },
              { -7375, 10, -4 },
              { -21488, 10, -4 },
              { -18799, 10, -4 },
              { -15064, 10, -4 },
              { -39047, 10, -4 },
              { -37774, 10, -4 },
              { -26471, 10, -4 },
              { -28568, 10, -4 },
              { -9823, 10, -4 },
              { -8363, 10, -4 },
              { -701, 10, -4 },
              { 2802, 10, -4 },
              { -5423, 10, -4 },
              { 1035, 10, -3 },
              { 1209, 10, -3 },
              { 8138, 10, -4 },
              { 12378, 10, -4 },
              { 16635, 10, -4 },
              { 25116, 10, -4 },
              { 29374, 10, -4 },
              { 33613, 10, -4 },
              { -43168, 10, -4 },
              { -46476, 10, -4 },
              { -4777, 10, -3 },
              { -34168, 10, -4 },
              { -32171, 10, -4 },
              { -28585, 10, -4 },
              { -25632, 10, -4 },
              { -12802, 10, -4 },
              { -2069, 10, -4 },
              { 4234, 10, -4 },
              { 17729, 10, -4 },
              { 20789, 10, -4 },
              { 6081, 10, -4 },
              { 13494, 10, -4 },
              { 43565, 10, -4 }
            },
            y {
              { 615, 10, -4 },
              { -9646, 10, -4 },
              { -30929, 10, -4 },
              { 12553, 10, -4 },
              { 11339, 10, -4 },
              { -17709, 10, -4 },
              { 331, 10, -4 },
              { -14614, 10, -4 },
              { 801, 10, -3 },
              { -2262, 10, -3 },
              { 19262, 10, -4 },
              { 18363, 10, -4 },
              { 25837, 10, -4 },
              { 24321, 10, -4 },
              { -22338, 10, -4 },
              { 31709, 10, -4 },
              { 30977, 10, -4 },
              { -16442, 10, -4 },
              { -11546, 10, -4 },
              { -15804, 10, -4 },
              { -6016, 10, -4 },
              { -10273, 10, -4 },
              { -5379, 10, -4 },
              { 1008, 10, -4 },
              { 4977, 10, -4 },
              { -19115, 10, -4 },
              { -15371, 10, -4 },
              { -22123, 10, -4 },
              { -33141, 10, -4 },
              { 11205, 10, -4 },
              { -10514, 10, -4 },
              { 26384, 10, -4 },
              { 23813, 10, -4 },
              { 36932, 10, -4 },
              { 35627, 10, -4 },
              { -12211, 10, -4 },
              { -19514, 10, -4 },
              { -1094, 10, -4 }
            },
            z {
              { 29781, 10, -4 },
              { -2096, 10, -3 },
              { -10586, 10, -4 },
              { -10938, 10, -4 },
              { 11092, 10, -4 },
              { 6857, 10, -4 },
              { 1557, 10, -4 },
              { -2278, 10, -4 },
              { 955, 10, -4 },
              { 6912, 10, -4 },
              { -83, 10, -2 },
              { 5516, 10, -4 },
              { -16561, 10, -4 },
              { 11624, 10, -4 },
              { -2027, 10, -4 },
              { -10314, 10, -4 },
              { 3527, 10, -4 },
              { -622, 10, -4 },
              { 11733, 10, -4 },
              { -11665, 10, -4 },
              { 13044, 10, -4 },
              { -10353, 10, -4 },
              { 2002, 10, -4 },
              { 11704, 10, -4 },
              { -5049, 10, -4 },
              { -2033, 10, -4 },
              { -12616, 10, -4 },
              { 17243, 10, -4 },
              { 3862, 10, -4 },
              { -20066, 10, -4 },
              { 13631, 10, -4 },
              { -27301, 10, -4 },
              { 22369, 10, -4 },
              { -16354, 10, -4 },
              { 8094, 10, -4 },
              { 20562, 10, -4 },
              { -21384, 10, -4 },
              { 2849, 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 "031D213700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 371621, 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 { 40703, 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 17478916895159775864",
                  "10498660 4 18264493892513845823",
                  "12035758 1 18044352986633242649",
                  "12156800 1 15666377641563656869",
                  "12403259 226 18056475041614485130",
                  "12422481 6 18051106371454945496",
                  "12553582 1 18335143042675115473",
                  "128993 33 17040376617885869996",
                  "13140716 1 18337397157771527355",
                  "133893 2 17970642998079465825",
                  "14181834 199 18050832605743686951",
                  "14713325 29 17832746433096377678",
                  "14955137 171 17980519756497117465",
                  "17357779 13 18343293786606541591",
                  "17492 54 18115610225751188052",
                  "20600515 1 18338504331009140106",
                  "20691752 17 17314501733491221851",
                  "20905425 154 17763192731665791431",
                  "23419403 2 16973298024746624999",
                  "23557571 272 18267295439815118032",
                  "2748010 2 18271235028379268707",
                  "3524813 1 18059849537262725066",
                  "3797600 57 17459777863748000586",
                  "5845 1 15536355156346230170",
                  "6287921 2 17775278417401612868",
                  "81228 2 18337958891626945619",
                  "9925002 15 17123363842772438223"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45119, 10, -2 },
                  { 564, 10, -2 },
                  { 391, 10, -2 },
                  { 193, 10, -2 },
                  { 126, 10, -2 },
                  { 182, 10, -2 },
                  { -46, 10, -2 },
                  { -263, 10, -2 },
                  { -92, 10, -2 },
                  { 43, 10, -2 },
                  { 105, 10, -2 },
                  { -225, 10, -2 },
                  { 1, 10, -2 },
                  { 5, 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 { 964717, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2546, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              73,
              11,
              102,
              98,
              19,
              44,
              16,
              6,
              51,
              2,
              24,
              30,
              89,
              74,
              81,
              21,
              78,
              101,
              55,
              80,
              97,
              35,
              46,
              42,
              91,
              43,
              33,
              18,
              34,
              90,
              22,
              49,
              41,
              60,
              53,
              62,
              23,
              15,
              86,
              69,
              37,
              17,
              88,
              65,
              63,
              72,
              54,
              45,
              40,
              66,
              76,
              94,
              83,
              8,
              27,
              82,
              25,
              7,
              100,
              50,
              12,
              87,
              28,
              75,
              56,
              59,
              3,
              38,
              36,
              79,
              5,
              39,
              10,
              13,
              92,
              31,
              70,
              20,
              64,
              4,
              93,
              77,
              52,
              47,
              57,
              99,
              29,
              61,
              58,
              71,
              9,
              26,
              96,
              84,
              14,
              32,
              95,
              85,
              48,
              67,
              68
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.11",
          "10 0.3",
          "11 -0.15",
          "12 0.23",
          "13 -0.15",
          "14 -0.15",
          "15 0.54",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 0.11",
          "22 0.19",
          "23 -0.15",
          "3 -0.57",
          "30 0.27",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 0.03",
          "5 -0.57",
          "6 -0.73",
          "7 0.18",
          "9 0.01"
        }
      },
      {
        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 { 6, 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 1 hydrophobe",
          "1 3 acceptor",
          "1 4 donor",
          "1 6 donor",
          "3 4 5 9 cation",
          "5 4 5 9 11 12 rings",
          "6 11 12 13 14 16 17 rings",
          "6 18 19 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 4
    }
  }
}