PC-Compounds ::= {
  {
    id {
      id cid 46948334
    },
    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
      },
      element {
        cl,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        26,
        19,
        8,
        10,
        12,
        10,
        15,
        12,
        18,
        32,
        8,
        9,
        27,
        28,
        12,
        29,
        10,
        11,
        13,
        14,
        16,
        17,
        15,
        30,
        31,
        19,
        33,
        20,
        34,
        22,
        23,
        21,
        21,
        35,
        36,
        24,
        37,
        25,
        38,
        26,
        39,
        26,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 12,
        below 29,
        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
        },
        conformers {
          {
            x {
              { -78195, 10, -4 },
              { 47864, 10, -4 },
              { 1244, 10, -4 },
              { -21837, 10, -4 },
              { 22926, 10, -4 },
              { -23744, 10, -4 },
              { 5588, 10, -4 },
              { -3711, 10, -4 },
              { 17528, 10, -4 },
              { 14469, 10, -4 },
              { 3033, 10, -3 },
              { -17439, 10, -4 },
              { 34175, 10, -4 },
              { 39593, 10, -4 },
              { 35456, 10, -4 },
              { 39266, 10, -4 },
              { 32796, 10, -4 },
              { -36747, 10, -4 },
              { 42975, 10, -4 },
              { 36505, 10, -4 },
              { 41597, 10, -4 },
              { -41559, 10, -4 },
              { -44754, 10, -4 },
              { -54375, 10, -4 },
              { -5757, 10, -3 },
              { -6238, 10, -3 },
              { 1834, 10, -4 },
              { 7374, 10, -4 },
              { -4338, 10, -4 },
              { 49842, 10, -4 },
              { 4241, 10, -3 },
              { -18599, 10, -4 },
              { 40402, 10, -4 },
              { 28839, 10, -4 },
              { 3543, 10, -3 },
              { 44487, 10, -4 },
              { -35422, 10, -4 },
              { -41721, 10, -4 },
              { -57993, 10, -4 },
              { -63707, 10, -4 }
            },
            y {
              { -16688, 10, -4 },
              { -32823, 10, -4 },
              { 27194, 10, -4 },
              { 2224, 10, -3 },
              { 34979, 10, -4 },
              { 1528, 10, -4 },
              { 3242, 10, -4 },
              { 14194, 10, -4 },
              { 11422, 10, -4 },
              { 2483, 10, -3 },
              { 7717, 10, -4 },
              { 13289, 10, -4 },
              { -6167, 10, -4 },
              { 17822, 10, -4 },
              { 31107, 10, -4 },
              { -12928, 10, -4 },
              { -12808, 10, -4 },
              { -282, 10, -3 },
              { -26327, 10, -4 },
              { -26207, 10, -4 },
              { -32968, 10, -4 },
              { -14999, 10, -4 },
              { 5071, 10, -4 },
              { -19287, 10, -4 },
              { 784, 10, -4 },
              { -11395, 10, -4 },
              { -1471, 10, -4 },
              { -4425, 10, -4 },
              { 13996, 10, -4 },
              { 15584, 10, -4 },
              { 39214, 10, -4 },
              { -4801, 10, -4 },
              { -7905, 10, -4 },
              { -7688, 10, -4 },
              { -3138, 10, -3 },
              { -43401, 10, -4 },
              { -21244, 10, -4 },
              { 146, 10, -2 },
              { -28799, 10, -4 },
              { 7027, 10, -4 }
            },
            z {
              { -7377, 10, -4 },
              { 17028, 10, -4 },
              { 5333, 10, -4 },
              { -3714, 10, -4 },
              { -527, 10, -4 },
              { 7288, 10, -4 },
              { 3926, 10, -4 },
              { 9246, 10, -4 },
              { 1073, 10, -4 },
              { 1872, 10, -4 },
              { -2465, 10, -4 },
              { 3428, 10, -4 },
              { -3606, 10, -4 },
              { -4988, 10, -4 },
              { -3907, 10, -4 },
              { 7483, 10, -4 },
              { -15796, 10, -4 },
              { 3788, 10, -4 },
              { 6382, 10, -4 },
              { -16896, 10, -4 },
              { -5808, 10, -4 },
              { 8596, 10, -4 },
              { -4469, 10, -4 },
              { 5145, 10, -4 },
              { -7921, 10, -4 },
              { -3115, 10, -4 },
              { -5221, 10, -4 },
              { 11525, 10, -4 },
              { 20204, 10, -4 },
              { -7795, 10, -4 },
              { -5836, 10, -4 },
              { 13376, 10, -4 },
              { 1706, 10, -3 },
              { -24537, 10, -4 },
              { -26385, 10, -4 },
              { -6661, 10, -4 },
              { 15038, 10, -4 },
              { -8574, 10, -4 },
              { 8962, 10, -4 },
              { -14366, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CC5FEE00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 806504, 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 { 30563, 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 {
                  "11088757 655 18116982301048089706",
                  "11719270 70 18339077224439917248",
                  "11963148 33 18193549197507011234",
                  "12107183 9 18055088575106314369",
                  "13533116 47 18272653489227196433",
                  "13540713 5 18199770079783666656",
                  "1361 4 18267582602057412183",
                  "1361 87 18115896072984357811",
                  "13782708 43 18259984890788723195",
                  "13955234 65 18128253587279451833",
                  "13968360 50 18263364862415159932",
                  "14251740 57 17846224310921887190",
                  "14344974 204 17761201121589427906",
                  "14347332 77 18341892979345103589",
                  "14848178 5 18201155451675797451",
                  "14866123 147 18124600787025674465",
                  "14910302 57 17821720646456468271",
                  "15003188 105 18334861602258850118",
                  "15183329 4 18343589547287894313",
                  "15250474 111 17986663973444586831",
                  "15537594 2 17845940752832933357",
                  "16991971 28 18340778044648420014",
                  "17134984 74 18269274732607668831",
                  "17492 89 18270404884463029972",
                  "1979834 28 17203332182485545415",
                  "19958102 18 17968087626120279375",
                  "20028762 73 18201156555261567918",
                  "20567600 70 18408038494807219098",
                  "20626108 58 18268427941403244792",
                  "20645477 70 18411140263736448209",
                  "20775438 99 18265041612487777714",
                  "21033650 10 16515679992935337461",
                  "21049683 118 17483937639574155448",
                  "21279426 13 18335134255567569565",
                  "21285901 2 18041273356946790205",
                  "21307412 95 17766568949400783804",
                  "21315763 87 17561072592892348115",
                  "21315764 119 17095520648335527047",
                  "21641784 216 15430304816517337165",
                  "21703447 108 18202281428934776232",
                  "22393880 68 17968085388083374933",
                  "2303208 19 17749400303926612307",
                  "23559900 14 18408598150098627185",
                  "23569914 152 17832674926675944823",
                  "239999 70 18261108638093829560",
                  "24771750 20 17103136145375103837",
                  "25222932 49 17913775182785608831",
                  "255183 451 18272101448353745894",
                  "3004659 81 18407761438718411222",
                  "314194 84 18129946801231929185",
                  "3421961 26 18413107268790575968",
                  "345986 75 17489878137135941889",
                  "34797466 226 17095807737008092989",
                  "4073 2 18117281574120568651",
                  "44062 13 18192152594749004917",
                  "46194498 28 17968658336483714029",
                  "50009960 94 18116129195097892178",
                  "5104073 3 18202285784289655145",
                  "57359948 33 17749103422200682301",
                  "59682541 52 18339633534484110317",
                  "59755656 215 18262520407056097492",
                  "6025842 7 18339081617721884668",
                  "613672 6 18125992772455596894",
                  "6433294 58 18338804519206072258",
                  "6695519 79 17477224076786739153",
                  "7970288 3 18195247707091628278",
                  "960060 61 17748837297310440646"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50796, 10, -2 },
                  { 1594, 10, -2 },
                  { 42, 10, -1 },
                  { 115, 10, -2 },
                  { 2954, 10, -2 },
                  { 6, 10, -2 },
                  { -8, 10, -2 },
                  { 1255, 10, -2 },
                  { -251, 10, -2 },
                  { -703, 10, -2 },
                  { 3, 10, -2 },
                  { -74, 10, -2 },
                  { 78, 10, -2 },
                  { -36, 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 { 1122267, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2745, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              39,
              35,
              28,
              42,
              25,
              3,
              20,
              21,
              11,
              26,
              33,
              16,
              27,
              9,
              37,
              7,
              24,
              19,
              10,
              18,
              22,
              5,
              38,
              36,
              1,
              40,
              8,
              32,
              17,
              31,
              23,
              4,
              6,
              34,
              30,
              41,
              14,
              29,
              12,
              15,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.18",
          "10 0.39",
          "12 0.57",
          "14 -0.15",
          "15 0.16",
          "16 -0.15",
          "17 -0.15",
          "18 0.12",
          "19 0.19",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.18",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "5 -0.62",
          "6 -0.55",
          "7 0.14",
          "8 0.34",
          "9 -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 { 46, 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 {
          "6",
          "1 4 acceptor",
          "1 6 donor",
          "5 3 7 8 9 10 rings",
          "6 13 16 17 19 20 21 rings",
          "6 18 22 23 24 25 26 rings",
          "6 5 9 10 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}