PC-Compounds ::= {
  {
    id {
      id cid 115237
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        25,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        7,
        26,
        19,
        56,
        24,
        12,
        13,
        14,
        18,
        22,
        24,
        15,
        22,
        25,
        10,
        11,
        15,
        32,
        12,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        41,
        42,
        23,
        17,
        43,
        44,
        24,
        25,
        20,
        45,
        46,
        21,
        22,
        47,
        21,
        48,
        49,
        50,
        51,
        26,
        27,
        28,
        29,
        30,
        52,
        53,
        54,
        55,
        31,
        57,
        31,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 3,
        top 21,
        bottom 22,
        below 47,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -96854, 10, -4 },
              { -61424, 10, -4 },
              { 76649, 10, -4 },
              { 39012, 10, -4 },
              { -2099, 10, -4 },
              { 56875, 10, -4 },
              { -47621, 10, -4 },
              { 5267, 10, -3 },
              { -31092, 10, -4 },
              { -22383, 10, -4 },
              { -24314, 10, -4 },
              { -8006, 10, -4 },
              { -9866, 10, -4 },
              { 11812, 10, -4 },
              { -45322, 10, -4 },
              { 1986, 10, -3 },
              { 34176, 10, -4 },
              { 66202, 10, -4 },
              { 75579, 10, -4 },
              { 8078, 10, -3 },
              { 84021, 10, -4 },
              { 60794, 10, -4 },
              { -57039, 10, -4 },
              { 43437, 10, -4 },
              { 39388, 10, -4 },
              { -67017, 10, -4 },
              { -60569, 10, -4 },
              { 31066, 10, -4 },
              { -80589, 10, -4 },
              { -74159, 10, -4 },
              { -83965, 10, -4 },
              { -31462, 10, -4 },
              { -22316, 10, -4 },
              { -26644, 10, -4 },
              { -29936, 10, -4 },
              { -24388, 10, -4 },
              { -2868, 10, -4 },
              { -7785, 10, -4 },
              { -9802, 10, -4 },
              { -5377, 10, -4 },
              { 16116, 10, -4 },
              { 12429, 10, -4 },
              { 19213, 10, -4 },
              { 16191, 10, -4 },
              { 63413, 10, -4 },
              { 64672, 10, -4 },
              { 79399, 10, -4 },
              { 82663, 10, -4 },
              { 87171, 10, -4 },
              { 82259, 10, -4 },
              { 94654, 10, -4 },
              { -5308, 10, -3 },
              { 33505, 10, -4 },
              { 20302, 10, -4 },
              { 33195, 10, -4 },
              { 73494, 10, -4 },
              { -88112, 10, -4 },
              { -77118, 10, -4 }
            },
            y {
              { -12615, 10, -4 },
              { 18578, 10, -4 },
              { -21947, 10, -4 },
              { 21691, 10, -4 },
              { 5872, 10, -4 },
              { 6737, 10, -4 },
              { 17853, 10, -4 },
              { -16236, 10, -4 },
              { 1449, 10, -4 },
              { 1041, 10, -4 },
              { 10146, 10, -4 },
              { -3066, 10, -4 },
              { 5709, 10, -4 },
              { 2165, 10, -4 },
              { 5704, 10, -4 },
              { 2908, 10, -4 },
              { -913, 10, -4 },
              { 17394, 10, -4 },
              { -9944, 10, -4 },
              { 14227, 10, -4 },
              { 754, 10, -4 },
              { -6511, 10, -4 },
              { -1754, 10, -4 },
              { 10317, 10, -4 },
              { -13307, 10, -4 },
              { 6869, 10, -4 },
              { -14495, 10, -4 },
              { -25515, 10, -4 },
              { 3784, 10, -4 },
              { -17941, 10, -4 },
              { -8953, 10, -4 },
              { -8802, 10, -4 },
              { 10874, 10, -4 },
              { -6016, 10, -4 },
              { 9575, 10, -4 },
              { 20698, 10, -4 },
              { -2539, 10, -4 },
              { -13516, 10, -4 },
              { -4295, 10, -4 },
              { 12594, 10, -4 },
              { 9119, 10, -4 },
              { -789, 10, -3 },
              { 12962, 10, -4 },
              { -3766, 10, -4 },
              { 26632, 10, -4 },
              { 19226, 10, -4 },
              { -12012, 10, -4 },
              { 14054, 10, -4 },
              { 22003, 10, -4 },
              { 929, 10, -4 },
              { -1591, 10, -4 },
              { -21581, 10, -4 },
              { -3352, 10, -3 },
              { -2383, 10, -3 },
              { -29147, 10, -4 },
              { -20148, 10, -4 },
              { 10808, 10, -4 },
              { -27766, 10, -4 }
            },
            z {
              { -205, 10, -3 },
              { 7163, 10, -4 },
              { -7594, 10, -4 },
              { 16, 10, -3 },
              { -2716, 10, -4 },
              { 382, 10, -4 },
              { 5732, 10, -4 },
              { 4143, 10, -4 },
              { -2045, 10, -4 },
              { 10617, 10, -4 },
              { -12758, 10, -4 },
              { 7336, 10, -4 },
              { -15186, 10, -4 },
              { -5309, 10, -4 },
              { 79, 10, -3 },
              { 759, 10, -3 },
              { 5194, 10, -4 },
              { -3401, 10, -4 },
              { -82, 10, -4 },
              { -672, 10, -4 },
              { -6736, 10, -4 },
              { 1391, 10, -4 },
              { -1145, 10, -4 },
              { 1741, 10, -4 },
              { 602, 10, -3 },
              { 3054, 10, -4 },
              { -5826, 10, -4 },
              { 8961, 10, -4 },
              { 2987, 10, -4 },
              { -6035, 10, -4 },
              { -1704, 10, -4 },
              { -6007, 10, -4 },
              { 15512, 10, -4 },
              { 17858, 10, -4 },
              { -22162, 10, -4 },
              { -9716, 10, -4 },
              { 16957, 10, -4 },
              { 3976, 10, -4 },
              { -19713, 10, -4 },
              { -22449, 10, -4 },
              { -12632, 10, -4 },
              { -9682, 10, -4 },
              { 1195, 10, -3 },
              { 15423, 10, -4 },
              { 1804, 10, -4 },
              { -14113, 10, -4 },
              { 9986, 10, -4 },
              { 10131, 10, -4 },
              { -499, 10, -3 },
              { -17569, 10, -4 },
              { -5457, 10, -4 },
              { -9219, 10, -4 },
              { 1882, 10, -4 },
              { 8149, 10, -4 },
              { 1907, 10, -3 },
              { -16616, 10, -4 },
              { 636, 10, -3 },
              { -9623, 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 "0001C22500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 532408, 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 { 50874, 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 {
                  "10 15 17704353286349873293",
                  "10299344 5 18413388739303338751",
                  "10391435 84 17313106397089562051",
                  "10595046 47 18410572851670566497",
                  "11135926 11 13758072970627429693",
                  "11315181 36 18410575085881832657",
                  "11456790 92 11600007652105970150",
                  "11497681 19 18336823182368181247",
                  "11524674 6 16128653081516914207",
                  "12013929 94 18339926017378071843",
                  "12082328 90 18201719531432393013",
                  "12089408 11 18344146986312958745",
                  "12236239 1 18131069325226145808",
                  "12592606 108 18343303656488600484",
                  "12664476 115 17894347792393222532",
                  "12838862 33 15936402377218151416",
                  "13617811 41 16153428333627479078",
                  "14118638 360 16443619104388077848",
                  "14251764 18 18410573993741392229",
                  "14251764 46 18410292523064923632",
                  "14856354 85 17846493769117738751",
                  "14933364 13 18411418401518431616",
                  "15183329 4 18334857203700207971",
                  "15198563 99 16660635207730882189",
                  "15419008 47 16081079403193986237",
                  "15461852 350 18412267242318138789",
                  "1577012 14 18336826399277606481",
                  "15840311 113 18409452514601310988",
                  "15849732 13 17821446876619593919",
                  "16120349 18 18187085092044397060",
                  "1754911 235 18333447634473429471",
                  "19301679 30 17488470676864381342",
                  "20105231 36 16415482657599293926",
                  "20771845 140 17060332978260587838",
                  "21095086 128 18412262835027682399",
                  "21150785 3 18333731333958414707",
                  "21315763 28 18413671300849012961",
                  "21360443 126 17676212411761536434",
                  "21772524 286 17773046259265957113",
                  "21781055 127 13541918961023717417",
                  "21792938 703 17823142379880370819",
                  "21792961 116 16988565671875649337",
                  "22224240 67 18040152929218055370",
                  "232437 2 18412545401749103334",
                  "23516275 137 18128556902276262163",
                  "24771293 8 17821451239910818861",
                  "3178227 256 15913326905469720538",
                  "335507 130 18202562890988992423",
                  "3663271 9 18341331111390956545",
                  "4073 2 18113623421188320610",
                  "4098825 35 18410010996781214464",
                  "4325135 7 18411980278209849503",
                  "4625314 4 18408321103454562901",
                  "59520757 100 16298959765784435354",
                  "67123 10 18413671327003646120",
                  "9663363 56 15936405658562752597",
                  "9831232 110 18126287441688496254"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59316, 10, -2 },
                  { 3131, 10, -2 },
                  { 198, 10, -2 },
                  { 96, 10, -2 },
                  { 1234, 10, -2 },
                  { 48, 10, -2 },
                  { -11, 10, -2 },
                  { 491, 10, -2 },
                  { -278, 10, -2 },
                  { -155, 10, -2 },
                  { 7, 10, -2 },
                  { 22, 10, -2 },
                  { -1, 10, -2 },
                  { -104, 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 { 1288803, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3242, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              132,
              44,
              18,
              160,
              78,
              17,
              106,
              66,
              113,
              147,
              37,
              29,
              122,
              120,
              41,
              142,
              10,
              158,
              140,
              43,
              100,
              47,
              152,
              92,
              3,
              116,
              139,
              101,
              125,
              157,
              38,
              137,
              133,
              59,
              4,
              141,
              55,
              103,
              36,
              48,
              138,
              162,
              60,
              95,
              15,
              63,
              104,
              167,
              33,
              151,
              42,
              61,
              146,
              62,
              127,
              7,
              153,
              135,
              51,
              73,
              168,
              46,
              91,
              71,
              128,
              118,
              65,
              111,
              58,
              149,
              23,
              83,
              123,
              31,
              39,
              166,
              84,
              129,
              25,
              136,
              161,
              12,
              164,
              52,
              5,
              35,
              85,
              143,
              77,
              126,
              21,
              88,
              40,
              2,
              81,
              98,
              70,
              76,
              163,
              74,
              97,
              14,
              107,
              56,
              27,
              93,
              156,
              30,
              90,
              105,
              54,
              108,
              115,
              124,
              109,
              148,
              53,
              159,
              145,
              64,
              86,
              67,
              19,
              165,
              45,
              68,
              114,
              155,
              144,
              57,
              96,
              154,
              24,
              119,
              16,
              20,
              75,
              50,
              117,
              13,
              150,
              131,
              80,
              112,
              134,
              49,
              69,
              94,
              79,
              9,
              11,
              130,
              34,
              99,
              28,
              32,
              102,
              72,
              26,
              6,
              121,
              87,
              110,
              22,
              82,
              89,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.19",
          "12 0.27",
          "13 0.27",
          "14 0.27",
          "15 0.11",
          "16 0.14",
          "17 -0.12",
          "18 0.3",
          "19 0.34",
          "2 -0.02",
          "22 0.45",
          "24 0.62",
          "25 0.03",
          "26 0.14",
          "27 -0.15",
          "28 0.14",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 0.19",
          "4 -0.57",
          "5 -0.81",
          "52 0.15",
          "56 0.4",
          "57 0.15",
          "58 0.15",
          "6 -0.42",
          "7 -0.41",
          "8 -0.62",
          "9 0.18"
        }
      },
      {
        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 {
          "10",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 cation",
          "1 7 acceptor",
          "5 2 7 15 23 26 rings",
          "6 23 26 27 29 30 31 rings",
          "6 5 9 10 11 12 13 rings",
          "6 6 18 19 20 21 22 rings",
          "6 6 8 17 22 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}