PC-Compounds ::= {
  {
    id {
      id cid 41300548
    },
    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 {
        s,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 5,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        15,
        18,
        17,
        20,
        16,
        17,
        25,
        25,
        9,
        16,
        30,
        18,
        23,
        11,
        12,
        13,
        14,
        17,
        13,
        26,
        14,
        27,
        28,
        29,
        16,
        31,
        32,
        19,
        21,
        25,
        24,
        33,
        34,
        22,
        35,
        23,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 40876, 10, -4 },
              { -50632, 10, -4 },
              { 11953, 10, -4 },
              { -53518, 10, -4 },
              { 45038, 10, -4 },
              { 23272, 10, -4 },
              { 5849, 10, -4 },
              { 36007, 10, -4 },
              { -711, 10, -3 },
              { -33031, 10, -4 },
              { -14144, 10, -4 },
              { -13036, 10, -4 },
              { -27104, 10, -4 },
              { -25996, 10, -4 },
              { 27773, 10, -4 },
              { 14411, 10, -4 },
              { -46543, 10, -4 },
              { 36366, 10, -4 },
              { 33527, 10, -4 },
              { -63812, 10, -4 },
              { 301, 10, -2 },
              { 29623, 10, -4 },
              { 32636, 10, -4 },
              { -66472, 10, -4 },
              { 33969, 10, -4 },
              { -9648, 10, -4 },
              { -8225, 10, -4 },
              { -32408, 10, -4 },
              { -30216, 10, -4 },
              { 9416, 10, -4 },
              { 2833, 10, -3 },
              { 29138, 10, -4 },
              { -71126, 10, -4 },
              { -64552, 10, -4 },
              { 27777, 10, -4 },
              { 26973, 10, -4 },
              { 32401, 10, -4 },
              { -59106, 10, -4 },
              { -65574, 10, -4 },
              { -76484, 10, -4 }
            },
            y {
              { -5431, 10, -4 },
              { 8962, 10, -4 },
              { 657, 10, -4 },
              { -9278, 10, -4 },
              { 28535, 10, -4 },
              { 25624, 10, -4 },
              { -16588, 10, -4 },
              { -13872, 10, -4 },
              { -13136, 10, -4 },
              { -6257, 10, -4 },
              { -21278, 10, -4 },
              { -1556, 10, -4 },
              { -17836, 10, -4 },
              { 1885, 10, -4 },
              { -16639, 10, -4 },
              { -9731, 10, -4 },
              { -2671, 10, -4 },
              { -271, 10, -3 },
              { 10003, 10, -4 },
              { 13559, 10, -4 },
              { 11347, 10, -4 },
              { 96, 10, -4 },
              { -12173, 10, -4 },
              { 26454, 10, -4 },
              { 22034, 10, -4 },
              { -30329, 10, -4 },
              { 5249, 10, -4 },
              { -24315, 10, -4 },
              { 10991, 10, -4 },
              { -25153, 10, -4 },
              { -26047, 10, -4 },
              { -18936, 10, -4 },
              { 5964, 10, -4 },
              { 15294, 10, -4 },
              { 21097, 10, -4 },
              { 904, 10, -4 },
              { -21254, 10, -4 },
              { 34081, 10, -4 },
              { 24903, 10, -4 },
              { 30258, 10, -4 }
            },
            z {
              { -14637, 10, -4 },
              { -83, 10, -4 },
              { -24505, 10, -4 },
              { 13661, 10, -4 },
              { -2232, 10, -4 },
              { -7484, 10, -4 },
              { -9689, 10, -4 },
              { 10097, 10, -4 },
              { -5844, 10, -4 },
              { 1843, 10, -4 },
              { 3035, 10, -4 },
              { -10878, 10, -4 },
              { 688, 10, -3 },
              { -7035, 10, -4 },
              { -2012, 10, -3 },
              { -18426, 10, -4 },
              { 585, 10, -3 },
              { 2477, 10, -4 },
              { 7203, 10, -4 },
              { 3097, 10, -4 },
              { 20611, 10, -4 },
              { 28768, 10, -4 },
              { 23078, 10, -4 },
              { -4374, 10, -4 },
              { -1294, 10, -4 },
              { 7038, 10, -4 },
              { -17761, 10, -4 },
              { 1381, 10, -3 },
              { -11198, 10, -4 },
              { -5512, 10, -4 },
              { -14572, 10, -4 },
              { -30732, 10, -4 },
              { 125, 10, -4 },
              { 13888, 10, -4 },
              { 24813, 10, -4 },
              { 39247, 10, -4 },
              { 29011, 10, -4 },
              { -1637, 10, -4 },
              { -15177, 10, -4 },
              { -217, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0276324400000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 69659, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45735, 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 16701458017085865122",
                  "10730089 43 18342457066599701621",
                  "11421498 54 16732987497055718724",
                  "11595378 159 17458626670937202573",
                  "12422481 6 16660919951631163879",
                  "12553582 1 15430310386615594102",
                  "12596602 18 17603881021514984689",
                  "12633257 1 18188470467793931474",
                  "12778500 126 17968375646210066888",
                  "13134695 92 16845020013880645254",
                  "13150687 139 10878841352252037250",
                  "13583140 156 17460015469749486767",
                  "13965767 371 18129362947846887932",
                  "14251751 18 9006791864224239552",
                  "14251758 9 15430309197452576047",
                  "14251764 38 18200882760208290433",
                  "14341114 328 17824251833898104264",
                  "14848160 33 12974150922249159738",
                  "14848178 96 17988932171221205499",
                  "16067690 210 18113618946302351329",
                  "20775530 9 15648711754265512386",
                  "21033648 29 18342453742432034575",
                  "22956985 138 11185578389408587102",
                  "23559900 14 18270412598119364039",
                  "238 59 12606281918534002312",
                  "3060560 45 14764358132627902158",
                  "345986 75 16081636782189831525",
                  "427121 178 17168986854512901442",
                  "439807 62 9655580712497089217",
                  "44317340 157 17418095391504409431",
                  "474 4 16917064477507379078",
                  "495365 180 17918277532498368111",
                  "508706 21 18127701435364364417",
                  "5104073 3 17967822643759547609",
                  "8509985 295 18260542299579938597"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47903, 10, -2 },
                  { 1341, 10, -2 },
                  { 261, 10, -2 },
                  { 227, 10, -2 },
                  { 228, 10, -1 },
                  { 135, 10, -2 },
                  { -82, 10, -2 },
                  { 828, 10, -2 },
                  { -148, 10, -2 },
                  { -61, 10, -2 },
                  { 64, 10, -2 },
                  { -291, 10, -2 },
                  { -3, 10, -1 },
                  { 135, 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 { 999038, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 272, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              66,
              33,
              17,
              61,
              65,
              73,
              64,
              54,
              70,
              6,
              9,
              36,
              43,
              21,
              3,
              46,
              26,
              56,
              55,
              34,
              25,
              14,
              59,
              28,
              29,
              71,
              62,
              69,
              22,
              1,
              38,
              49,
              5,
              67,
              32,
              57,
              75,
              48,
              47,
              30,
              44,
              18,
              7,
              11,
              31,
              41,
              8,
              23,
              2,
              40,
              42,
              10,
              12,
              53,
              52,
              39,
              13,
              60,
              24,
              15,
              45,
              74,
              50,
              72,
              35,
              20,
              16,
              19,
              68,
              27,
              63,
              37,
              51,
              58
            }
          }
        }
      }
    },
    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 -0.33",
          "10 0.09",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.29",
          "16 0.57",
          "17 0.63",
          "18 0.41",
          "19 -0.18",
          "2 -0.43",
          "20 0.28",
          "21 -0.15",
          "22 -0.15",
          "23 0.16",
          "25 0.98",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "5 -0.9",
          "6 -0.9",
          "7 -0.55",
          "8 -0.62",
          "9 0.12"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "3 5 6 25 anion",
          "6 8 18 19 21 22 23 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}