PC-Compounds ::= {
  {
    id {
      id cid 66651461
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        7,
        9,
        11,
        14,
        20,
        14,
        9,
        10,
        13,
        7,
        8,
        21,
        22,
        12,
        14,
        9,
        17,
        11,
        15,
        16,
        23,
        24,
        25,
        26,
        27,
        28,
        18,
        29,
        19,
        30,
        31,
        32,
        19,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 12,
        below 14,
        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
        },
        conformers {
          {
            x {
              { -38037, 10, -4 },
              { 10355, 10, -4 },
              { -15378, 10, -4 },
              { -18142, 10, -4 },
              { 8123, 10, -4 },
              { -23459, 10, -4 },
              { -30433, 10, -4 },
              { -1239, 10, -3 },
              { 1314, 10, -4 },
              { 20748, 10, -4 },
              { 23838, 10, -4 },
              { -41682, 10, -4 },
              { 2729, 10, -4 },
              { -20752, 10, -4 },
              { 29988, 10, -4 },
              { 36263, 10, -4 },
              { -14876, 10, -4 },
              { 42395, 10, -4 },
              { 45469, 10, -4 },
              { -6072, 10, -4 },
              { -31064, 10, -4 },
              { -19499, 10, -4 },
              { -49438, 10, -4 },
              { -37881, 10, -4 },
              { -46447, 10, -4 },
              { 7103, 10, -4 },
              { -8135, 10, -4 },
              { 5183, 10, -4 },
              { 27881, 10, -4 },
              { 38732, 10, -4 },
              { -2486, 10, -3 },
              { -703, 10, -3 },
              { 49734, 10, -4 },
              { 55181, 10, -4 },
              { -2319, 10, -4 },
              { 2373, 10, -4 },
              { -11067, 10, -4 }
            },
            y {
              { -6715, 10, -4 },
              { -7587, 10, -4 },
              { 19755, 10, -4 },
              { 13742, 10, -4 },
              { -8227, 10, -4 },
              { -8254, 10, -4 },
              { 1925, 10, -4 },
              { -16566, 10, -4 },
              { -11067, 10, -4 },
              { -3191, 10, -4 },
              { -2091, 10, -4 },
              { 9195, 10, -4 },
              { -10257, 10, -4 },
              { 12301, 10, -4 },
              { 611, 10, -4 },
              { 2844, 10, -4 },
              { -28461, 10, -4 },
              { 5539, 10, -4 },
              { 6633, 10, -4 },
              { 2987, 10, -3 },
              { -15079, 10, -4 },
              { -3011, 10, -4 },
              { 2212, 10, -4 },
              { 14354, 10, -4 },
              { 1678, 10, -3 },
              { -1933, 10, -3 },
              { -11127, 10, -4 },
              { -1717, 10, -4 },
              { -199, 10, -4 },
              { 3727, 10, -4 },
              { -32712, 10, -4 },
              { -34363, 10, -4 },
              { 8539, 10, -4 },
              { 10491, 10, -4 },
              { 34779, 10, -4 },
              { 25387, 10, -4 },
              { 37328, 10, -4 }
            },
            z {
              { 11978, 10, -4 },
              { -18643, 10, -4 },
              { -6312, 10, -4 },
              { 15705, 10, -4 },
              { 6328, 10, -4 },
              { -11265, 10, -4 },
              { -19, 10, -2 },
              { -505, 10, -3 },
              { -4558, 10, -4 },
              { 4146, 10, -4 },
              { -9354, 10, -4 },
              { -9389, 10, -4 },
              { 19613, 10, -4 },
              { 3825, 10, -4 },
              { 13984, 10, -4 },
              { -13569, 10, -4 },
              { 691, 10, -4 },
              { 9825, 10, -4 },
              { -3733, 10, -4 },
              { -2321, 10, -4 },
              { -15338, 10, -4 },
              { -20063, 10, -4 },
              { -1274, 10, -3 },
              { -18281, 10, -4 },
              { -3065, 10, -4 },
              { 23899, 10, -4 },
              { 19828, 10, -4 },
              { 26009, 10, -4 },
              { 24598, 10, -4 },
              { -241, 10, -2 },
              { 72, 10, -3 },
              { 5323, 10, -4 },
              { 17259, 10, -4 },
              { -6728, 10, -4 },
              { -11339, 10, -4 },
              { 2998, 10, -4 },
              { 3932, 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 "03F905450000000B"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 525313, 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 { 20367, 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 {
                  "10498660 4 18342166748527993333",
                  "11132069 177 18201715171602679236",
                  "11471102 22 15068620474696791782",
                  "11640471 11 17967529038967030468",
                  "12236239 1 17749102313898619902",
                  "12670546 56 18339907265460979018",
                  "128993 33 17698456433222316361",
                  "13538477 17 18187359956744250166",
                  "13764800 53 18411987978769894947",
                  "13965767 371 17538566508762653436",
                  "13994607 96 17677636274454488844",
                  "14142880 1 18271250400579210089",
                  "14251745 187 17489296512295302354",
                  "14341114 328 17822304474156244561",
                  "14787075 74 17677342752163032939",
                  "15775835 57 18186799158231808205",
                  "16945 1 18410569608669635806",
                  "17357779 13 17486750129692214911",
                  "18186145 218 17060622187686777766",
                  "18981168 100 18122336887539484548",
                  "200 152 16153704384002764483",
                  "20715895 44 17462546335638697645",
                  "21524375 3 18200309901258570758",
                  "21623110 236 17984416605646910136",
                  "22802520 49 17917161497962638143",
                  "23114952 82 17345489106271655422",
                  "23227448 37 18267016344139935132",
                  "23402539 116 18271234001982279543",
                  "23419403 2 17557698355025601011",
                  "23557571 272 18129384963206013614",
                  "23559900 14 18272374166171798958",
                  "238 59 16985442951035861557",
                  "25 1 16845580794200361574",
                  "296302 2 16950566566803889069",
                  "3323516 105 16128367177431738944",
                  "350125 39 18051980220699229599",
                  "3797600 57 16810723024182862789",
                  "4028521 119 18202276987906176701",
                  "4340502 62 16805888395079466409",
                  "9925002 15 16478513510381465342"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40059, 10, -2 },
                  { 744, 10, -2 },
                  { 225, 10, -2 },
                  { 167, 10, -2 },
                  { 33, 10, -1 },
                  { 55, 10, -2 },
                  { 2, 10, -1 },
                  { 177, 10, -2 },
                  { 1, 10, -1 },
                  { -175, 10, -2 },
                  { -9, 10, -2 },
                  { 4, 10, -1 },
                  { -22, 10, -2 },
                  { 18, 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 { 823897, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2351, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              11,
              146,
              115,
              94,
              131,
              162,
              163,
              133,
              156,
              152,
              93,
              158,
              64,
              168,
              141,
              110,
              164,
              92,
              154,
              90,
              122,
              129,
              143,
              159,
              166,
              137,
              124,
              127,
              169,
              97,
              104,
              125,
              55,
              85,
              157,
              167,
              128,
              103,
              84,
              165,
              26,
              135,
              41,
              118,
              161,
              72,
              155,
              160,
              76,
              134,
              82,
              47,
              102,
              32,
              144,
              61,
              23,
              116,
              6,
              149,
              44,
              150,
              114,
              88,
              140,
              126,
              139,
              39,
              95,
              38,
              151,
              148,
              109,
              67,
              31,
              136,
              145,
              138,
              7,
              45,
              62,
              119,
              74,
              123,
              21,
              147,
              75,
              42,
              132,
              1,
              105,
              71,
              96,
              29,
              68,
              18,
              153,
              50,
              63,
              101,
              111,
              70,
              113,
              60,
              117,
              86,
              13,
              57,
              120,
              66,
              65,
              22,
              73,
              142,
              81,
              48,
              3,
              51,
              69,
              46,
              34,
              8,
              35,
              78,
              58,
              91,
              40,
              106,
              54,
              4,
              33,
              17,
              107,
              83,
              121,
              59,
              14,
              80,
              100,
              30,
              56,
              52,
              27,
              9,
              12,
              28,
              112,
              20,
              99,
              36,
              37,
              87,
              16,
              108,
              19,
              49,
              10,
              77,
              98,
              43,
              2,
              130,
              25,
              79,
              89,
              15,
              24,
              53,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.29",
          "10 0.33",
          "11 0.04",
          "13 0.51",
          "14 0.66",
          "15 -0.15",
          "16 -0.15",
          "17 -0.3",
          "18 -0.15",
          "19 -0.15",
          "2 -0.08",
          "20 0.28",
          "29 0.15",
          "3 -0.43",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.57",
          "5 -0.18",
          "6 0.14",
          "7 0.35",
          "8 -0.09",
          "9 0.33"
        }
      },
      {
        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 { 5, 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 {
          "4",
          "1 17 hydrophobe",
          "1 4 acceptor",
          "5 2 5 9 10 11 rings",
          "6 10 11 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}