PC-Compounds ::= {
  {
    id {
      id cid 25052857
    },
    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,
        47,
        48
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        16,
        19,
        8,
        9,
        36,
        12,
        14,
        41,
        13,
        43,
        44,
        7,
        8,
        24,
        25,
        11,
        26,
        27,
        28,
        29,
        10,
        30,
        31,
        12,
        32,
        33,
        13,
        34,
        35,
        37,
        38,
        39,
        40,
        16,
        18,
        16,
        17,
        20,
        19,
        21,
        19,
        42,
        22,
        45,
        23,
        46,
        23,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          47,
          48
        },
        conformers {
          {
            x {
              { 20413, 10, -4 },
              { 36304, 10, -4 },
              { -29542, 10, -4 },
              { 6944, 10, -4 },
              { -84817, 10, -4 },
              { -47686, 10, -4 },
              { -58189, 10, -4 },
              { -39541, 10, -4 },
              { -21635, 10, -4 },
              { -10987, 10, -4 },
              { -66617, 10, -4 },
              { -569, 10, -4 },
              { -76842, 10, -4 },
              { 1729, 10, -3 },
              { 35424, 10, -4 },
              { 2409, 10, -3 },
              { 39636, 10, -4 },
              { 21527, 10, -4 },
              { 3282, 10, -3 },
              { 41993, 10, -4 },
              { 50383, 10, -4 },
              { 5271, 10, -3 },
              { 56893, 10, -4 },
              { -52663, 10, -4 },
              { -41012, 10, -4 },
              { -53209, 10, -4 },
              { -64741, 10, -4 },
              { -3463, 10, -3 },
              { -46277, 10, -4 },
              { -16872, 10, -4 },
              { -28189, 10, -4 },
              { -1589, 10, -3 },
              { -5908, 10, -4 },
              { -60028, 10, -4 },
              { -71765, 10, -4 },
              { -34102, 10, -4 },
              { -5484, 10, -4 },
              { 6169, 10, -4 },
              { -71764, 10, -4 },
              { -83503, 10, -4 },
              { 4973, 10, -4 },
              { 16832, 10, -4 },
              { -91226, 10, -4 },
              { -78746, 10, -4 },
              { 38927, 10, -4 },
              { 53822, 10, -4 },
              { 57794, 10, -4 },
              { 65235, 10, -4 }
            },
            y {
              { -4261, 10, -4 },
              { 1422, 10, -4 },
              { -18354, 10, -4 },
              { -18203, 10, -4 },
              { 30952, 10, -4 },
              { -2016, 10, -4 },
              { 6132, 10, -4 },
              { -10747, 10, -4 },
              { -2665, 10, -3 },
              { -34695, 10, -4 },
              { 14618, 10, -4 },
              { -26209, 10, -4 },
              { 23014, 10, -4 },
              { -10174, 10, -4 },
              { 5941, 10, -4 },
              { -2936, 10, -4 },
              { 7499, 10, -4 },
              { -8507, 10, -4 },
              { 277, 10, -4 },
              { 12854, 10, -4 },
              { 15952, 10, -4 },
              { 21272, 10, -4 },
              { 2282, 10, -3 },
              { -8324, 10, -4 },
              { 4785, 10, -4 },
              { 12639, 10, -4 },
              { -623, 10, -4 },
              { -4332, 10, -4 },
              { -17545, 10, -4 },
              { -20464, 10, -4 },
              { -33748, 10, -4 },
              { -41279, 10, -4 },
              { -41253, 10, -4 },
              { 21186, 10, -4 },
              { 8064, 10, -4 },
              { -24201, 10, -4 },
              { -19839, 10, -4 },
              { -33011, 10, -4 },
              { 29689, 10, -4 },
              { 16509, 10, -4 },
              { -19019, 10, -4 },
              { -13587, 10, -4 },
              { 36872, 10, -4 },
              { 37254, 10, -4 },
              { 11826, 10, -4 },
              { 17312, 10, -4 },
              { 26629, 10, -4 },
              { 2938, 10, -3 }
            },
            z {
              { 21928, 10, -4 },
              { -28768, 10, -4 },
              { -801, 10, -4 },
              { 2739, 10, -4 },
              { -6536, 10, -4 },
              { -2931, 10, -4 },
              { 4648, 10, -4 },
              { 6599, 10, -4 },
              { 818, 10, -3 },
              { 659, 10, -4 },
              { -49, 10, -2 },
              { -6624, 10, -4 },
              { 2739, 10, -4 },
              { -831, 10, -4 },
              { 6995, 10, -4 },
              { 10299, 10, -4 },
              { -6214, 10, -4 },
              { -13421, 10, -4 },
              { -17082, 10, -4 },
              { 17247, 10, -4 },
              { -9207, 10, -4 },
              { 14241, 10, -4 },
              { 104, 10, -3 },
              { -10405, 10, -4 },
              { -8374, 10, -4 },
              { 1194, 10, -3 },
              { 10282, 10, -4 },
              { 14016, 10, -4 },
              { 1196, 10, -3 },
              { 1587, 10, -3 },
              { 13383, 10, -4 },
              { -6625, 10, -4 },
              { 7849, 10, -4 },
              { -10721, 10, -4 },
              { -12038, 10, -4 },
              { -7798, 10, -4 },
              { -14071, 10, -4 },
              { -11978, 10, -4 },
              { 9789, 10, -4 },
              { 8507, 10, -4 },
              { 1266, 10, -3 },
              { -21788, 10, -4 },
              { -127, 10, -3 },
              { -11762, 10, -4 },
              { 27622, 10, -4 },
              { -19425, 10, -4 },
              { 22206, 10, -4 },
              { -1273, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "017E46B900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 316346, 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 { 50767, 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 18272376394785221267",
                  "10981352 41 11242260675327043601",
                  "12633257 1 15647327606270079450",
                  "12661589 4 10447630406171330557",
                  "12778500 126 18333724711699067498",
                  "13383661 66 11964210914593776992",
                  "14123256 34 9583517629633011557",
                  "14251740 57 8790878580050859759",
                  "14251764 30 9223231854081963481",
                  "14341114 328 16950567730872206795",
                  "14429114 114 18194401096714089521",
                  "14565420 104 18041278748037867731",
                  "14931854 50 17560803208738719081",
                  "14950920 106 15430315888489246959",
                  "15238133 3 17895479223383933446",
                  "15510800 12 8430317910066613257",
                  "15803439 3 16773794818632332319",
                  "17134984 74 13830119599143761437",
                  "21033648 29 18334867125565667755",
                  "21095086 4 10665218225068862761",
                  "21585481 104 16271379483338508801",
                  "21585482 310 9943512052025804585",
                  "21968339 14 16988846077405555058",
                  "229767 8 11094723828973669109",
                  "23522609 53 17242460649692721772",
                  "270888 7 18410290307568758659",
                  "2748736 6 18408878526159704933",
                  "2838139 119 18271516589598314099",
                  "3862424 121 13685428332259849373",
                  "3918712 181 18340199701358487097",
                  "4756326 101 15912174617764165954",
                  "5219985 13 18408602548741419039",
                  "56633871 153 11386375859287267657",
                  "5718773 13 9295287240622999185",
                  "59682541 52 16343706495730665613",
                  "6712543 237 14923948934433854577",
                  "7808743 9 18337388348398210971",
                  "7970288 3 9367350331992329569",
                  "9849439 229 18408880729367313987"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44665, 10, -2 },
                  { 1954, 10, -2 },
                  { 355, 10, -2 },
                  { 172, 10, -2 },
                  { 4123, 10, -2 },
                  { 101, 10, -2 },
                  { -43, 10, -2 },
                  { -2548, 10, -2 },
                  { -12, 10, -1 },
                  { 443, 10, -2 },
                  { 21, 10, -2 },
                  { -291, 10, -2 },
                  { -19, 10, -2 },
                  { 184, 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 { 917699, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2562, 10, -1 }
              }
            }
          }
        },
        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 {
              1,
              47,
              80,
              91,
              54,
              4,
              115,
              60,
              42,
              131,
              97,
              36,
              39,
              133,
              37,
              128,
              27,
              114,
              132,
              118,
              68,
              102,
              40,
              98,
              86,
              10,
              25,
              53,
              33,
              100,
              30,
              32,
              18,
              108,
              130,
              57,
              121,
              129,
              117,
              109,
              88,
              17,
              71,
              67,
              41,
              14,
              92,
              126,
              89,
              28,
              26,
              44,
              46,
              34,
              43,
              35,
              11,
              125,
              123,
              64,
              119,
              122,
              65,
              87,
              112,
              16,
              56,
              20,
              95,
              90,
              75,
              73,
              94,
              70,
              38,
              85,
              61,
              23,
              77,
              99,
              19,
              103,
              113,
              48,
              22,
              6,
              105,
              15,
              21,
              55,
              110,
              76,
              51,
              8,
              58,
              24,
              66,
              93,
              101,
              79,
              82,
              127,
              63,
              2,
              107,
              45,
              29,
              69,
              7,
              81,
              5,
              13,
              31,
              120,
              83,
              62,
              104,
              12,
              111,
              9,
              3,
              50,
              74,
              72,
              116,
              59,
              52,
              78,
              106,
              96,
              84,
              49,
              124
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.57",
          "12 0.37",
          "13 0.27",
          "14 0.11",
          "15 0.09",
          "16 0.47",
          "17 0.09",
          "18 -0.14",
          "19 0.47",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "3 -0.9",
          "36 0.36",
          "4 -0.87",
          "41 0.4",
          "42 0.15",
          "43 0.36",
          "44 0.36",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.99",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 1, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 14 15 16 17 18 19 rings",
          "6 15 17 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 3
    }
  }
}