PC-Compounds ::= {
  {
    id {
      id cid 66815589
    },
    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 {
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        20,
        11,
        12,
        43,
        20,
        21,
        52,
        24,
        25,
        6,
        7,
        11,
        30,
        8,
        31,
        32,
        9,
        33,
        34,
        10,
        35,
        36,
        10,
        37,
        38,
        39,
        40,
        41,
        42,
        13,
        14,
        16,
        44,
        17,
        45,
        16,
        17,
        18,
        46,
        47,
        19,
        48,
        49,
        20,
        50,
        51,
        23,
        25,
        23,
        24,
        26,
        53,
        27,
        54,
        28,
        55,
        29,
        56,
        29,
        57,
        58
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -27434, 10, -4 },
              { 54325, 10, -4 },
              { -33268, 10, -4 },
              { -67716, 10, -4 },
              { 76794, 10, -4 },
              { 77317, 10, -4 },
              { 86851, 10, -4 },
              { 91466, 10, -4 },
              { 100985, 10, -4 },
              { 101448, 10, -4 },
              { 62661, 10, -4 },
              { 40891, 10, -4 },
              { 34722, 10, -4 },
              { 33564, 10, -4 },
              { 13898, 10, -4 },
              { 21226, 10, -4 },
              { 20067, 10, -4 },
              { -535, 10, -4 },
              { -10056, 10, -4 },
              { -24573, 10, -4 },
              { -47379, 10, -4 },
              { -68796, 10, -4 },
              { -54822, 10, -4 },
              { -74914, 10, -4 },
              { -54254, 10, -4 },
              { -76618, 10, -4 },
              { -88795, 10, -4 },
              { -90482, 10, -4 },
              { -96574, 10, -4 },
              { 79737, 10, -4 },
              { 7064, 10, -3 },
              { 73773, 10, -4 },
              { 83829, 10, -4 },
              { 86892, 10, -4 },
              { 91577, 10, -4 },
              { 94526, 10, -4 },
              { 104599, 10, -4 },
              { 107761, 10, -4 },
              { 111568, 10, -4 },
              { 99226, 10, -4 },
              { 63069, 10, -4 },
              { 58575, 10, -4 },
              { 58382, 10, -4 },
              { 40048, 10, -4 },
              { 38243, 10, -4 },
              { 16524, 10, -4 },
              { 1446, 10, -3 },
              { -2207, 10, -4 },
              { -3062, 10, -4 },
              { -7744, 10, -4 },
              { -8884, 10, -4 },
              { -29167, 10, -4 },
              { -49771, 10, -4 },
              { -49564, 10, -4 },
              { -71949, 10, -4 },
              { -93811, 10, -4 },
              { -96493, 10, -4 },
              { -107386, 10, -4 }
            },
            y {
              { -21709, 10, -4 },
              { -3963, 10, -4 },
              { 939, 10, -4 },
              { -11908, 10, -4 },
              { 2583, 10, -4 },
              { 1654, 10, -3 },
              { 1454, 10, -4 },
              { 20191, 10, -4 },
              { 5128, 10, -4 },
              { 18971, 10, -4 },
              { -618, 10, -4 },
              { -7313, 10, -4 },
              { -757, 10, -3 },
              { -10414, 10, -4 },
              { -14033, 10, -4 },
              { -1093, 10, -3 },
              { -13773, 10, -4 },
              { -17621, 10, -4 },
              { -5596, 10, -4 },
              { -986, 10, -3 },
              { 749, 10, -4 },
              { 11966, 10, -4 },
              { 12411, 10, -4 },
              { -576, 10, -4 },
              { -11049, 10, -4 },
              { 23595, 10, -4 },
              { -1011, 10, -4 },
              { 22869, 10, -4 },
              { 10549, 10, -4 },
              { -4771, 10, -4 },
              { 17047, 10, -4 },
              { 24059, 10, -4 },
              { 8052, 10, -4 },
              { -8769, 10, -4 },
              { 3043, 10, -3 },
              { 13604, 10, -4 },
              { -2335, 10, -4 },
              { 4816, 10, -4 },
              { 20998, 10, -4 },
              { 26571, 10, -4 },
              { -9205, 10, -4 },
              { 7913, 10, -4 },
              { -3983, 10, -4 },
              { -5228, 10, -4 },
              { -10245, 10, -4 },
              { -11078, 10, -4 },
              { -16148, 10, -4 },
              { -22903, 10, -4 },
              { -24955, 10, -4 },
              { 1711, 10, -4 },
              { -596, 10, -4 },
              { 10142, 10, -4 },
              { 21921, 10, -4 },
              { -20735, 10, -4 },
              { 33292, 10, -4 },
              { -1054, 10, -3 },
              { 31874, 10, -4 },
              { 9889, 10, -4 }
            },
            z {
              { -1283, 10, -4 },
              { 5037, 10, -4 },
              { 1055, 10, -4 },
              { -2905, 10, -4 },
              { -137, 10, -3 },
              { 4987, 10, -4 },
              { -12908, 10, -4 },
              { 9419, 10, -4 },
              { -8445, 10, -4 },
              { -2052, 10, -4 },
              { -6202, 10, -4 },
              { 3987, 10, -4 },
              { -8521, 10, -4 },
              { 15444, 10, -4 },
              { 1885, 10, -4 },
              { -9572, 10, -4 },
              { 14392, 10, -4 },
              { 765, 10, -4 },
              { 1729, 10, -4 },
              { 199, 10, -4 },
              { 92, 10, -4 },
              { 177, 10, -4 },
              { 1146, 10, -4 },
              { -1879, 10, -4 },
              { -1912, 10, -4 },
              { 1203, 10, -4 },
              { -2845, 10, -4 },
              { 202, 10, -4 },
              { -1826, 10, -4 },
              { 6257, 10, -4 },
              { 13666, 10, -4 },
              { -2182, 10, -4 },
              { -21142, 10, -4 },
              { -16874, 10, -4 },
              { 13323, 10, -4 },
              { 17641, 10, -4 },
              { -1262, 10, -4 },
              { -17051, 10, -4 },
              { 163, 10, -3 },
              { -9645, 10, -4 },
              { -13018, 10, -4 },
              { -11758, 10, -4 },
              { 14335, 10, -4 },
              { -1769, 10, -3 },
              { 25255, 10, -4 },
              { -1937, 10, -3 },
              { 23394, 10, -4 },
              { -8723, 10, -4 },
              { 8546, 10, -4 },
              { -6116, 10, -4 },
              { 11419, 10, -4 },
              { 2495, 10, -4 },
              { 2733, 10, -4 },
              { -2898, 10, -4 },
              { 2789, 10, -4 },
              { -4433, 10, -4 },
              { 1, 10, -1 },
              { -2621, 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 "03FB866500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 798482, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45703, 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 17748825206834993106",
                  "10162869 55 16805324427208707415",
                  "10533779 47 14635147872322494536",
                  "106641 1 13695870333494389958",
                  "11061554 47 18408036321691346124",
                  "11181472 205 18200036123195525106",
                  "11211813 74 18412826885626712140",
                  "11315181 36 18131635570157753835",
                  "11409948 35 18262519179761489926",
                  "11409948 41 15338851816149222852",
                  "11456790 92 14851606578724430868",
                  "11463208 3 9871459938049966829",
                  "11607047 141 18114738215354435602",
                  "11638347 137 11530478931059608968",
                  "11973864 220 17917155979663906801",
                  "12013929 2 18341618106139367598",
                  "12089408 11 18408317778886527875",
                  "12498461 61 11674883320516411041",
                  "12522641 33 17917997161613492334",
                  "12592606 108 10592042461948530417",
                  "14026016 60 15841003166058383092",
                  "14118638 360 16128383622935777587",
                  "14251764 46 18341895194693588766",
                  "14251920 17 18410292507204112877",
                  "14344974 52 18201435917545943335",
                  "14428016 248 18113622287084488221",
                  "150020 25 17775566463878805250",
                  "15183329 4 13973957685126339983",
                  "15247644 1 11167941363821639573",
                  "15347590 135 15502369011603811516",
                  "15399244 5 17703504407860415872",
                  "15461852 350 17846494868223606847",
                  "155225 1 18335421261887319773",
                  "15530121 191 18201994447773296401",
                  "15690457 1 10303814276847175190",
                  "15706992 2 18041007236772827250",
                  "1577012 14 18335414660327783827",
                  "15840311 113 18260832579946410126",
                  "16989713 51 17416672731081002023",
                  "1754911 235 18131349721712365172",
                  "17686467 74 18187363264470448401",
                  "1818759 1 10375870788099975788",
                  "18643901 69 11672066345797365819",
                  "19841028 212 9582981055217005212",
                  "2026 5 10087654688831584140",
                  "20505436 4 18408597063536029762",
                  "21102433 48 12107798423926455161",
                  "21362267 2 17560505301507908376",
                  "21362267 313 18335415713438426698",
                  "21792961 116 17131843058024844058",
                  "21895431 317 11815628445988197484",
                  "22224240 67 16515402980466414714",
                  "23524908 199 17989213612845889878",
                  "23576562 1 16486114249438385176",
                  "24771293 8 18187365420116646637",
                  "249057 3 15195278746506824430",
                  "2835820 33 18188213204270970907",
                  "3178227 256 14779266428332899454",
                  "3711267 37 18410867563352140904",
                  "395649 100 18336543924022558151",
                  "4073 2 18261115150013960475",
                  "44280117 145 18195527214693775375",
                  "44389302 135 8214150646638632172",
                  "4516262 110 18188199906719880223",
                  "45270241 37 18341899572373520502",
                  "54039377 194 10952051156174126866",
                  "5719381 82 9871748001062663653",
                  "5758199 1 17822008718508519106",
                  "57828716 8 12757439384888313785",
                  "5937810 71 17845943927141430073",
                  "636775 72 18410012105489658921",
                  "6438161 24 9583518728680357520",
                  "6673363 416 18273495681297093561",
                  "67123 10 18341895198941057287",
                  "9663363 56 16702300149743170458",
                  "9937071 3 8286201660686085092",
                  "9953998 17 15864075394468428331",
                  "9962374 69 10087630499379938498"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57599, 10, -2 },
                  { 4164, 10, -2 },
                  { 214, 10, -2 },
                  { 99, 10, -2 },
                  { 1582, 10, -2 },
                  { 73, 10, -2 },
                  { 12, 10, -2 },
                  { 3086, 10, -2 },
                  { -53, 10, -1 },
                  { -95, 10, -2 },
                  { 28, 10, -2 },
                  { 18, 10, -1 },
                  { -15, 10, -2 },
                  { 5, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1233662, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3158, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              137,
              4,
              45,
              61,
              63,
              104,
              58,
              111,
              119,
              12,
              141,
              32,
              129,
              80,
              78,
              8,
              138,
              114,
              97,
              38,
              139,
              79,
              90,
              109,
              142,
              16,
              24,
              70,
              43,
              84,
              23,
              77,
              101,
              121,
              116,
              122,
              44,
              36,
              144,
              53,
              82,
              49,
              56,
              15,
              11,
              27,
              99,
              42,
              54,
              5,
              124,
              40,
              145,
              86,
              67,
              87,
              13,
              72,
              125,
              60,
              2,
              37,
              135,
              128,
              35,
              83,
              133,
              3,
              30,
              75,
              73,
              123,
              146,
              39,
              9,
              132,
              21,
              107,
              22,
              117,
              48,
              62,
              89,
              10,
              50,
              65,
              20,
              33,
              18,
              127,
              102,
              85,
              68,
              19,
              41,
              81,
              147,
              14,
              91,
              93,
              57,
              7,
              26,
              71,
              100,
              110,
              66,
              28,
              131,
              47,
              74,
              120,
              103,
              64,
              115,
              76,
              140,
              92,
              29,
              136,
              52,
              17,
              113,
              69,
              134,
              112,
              98,
              34,
              130,
              95,
              55,
              143,
              108,
              46,
              31,
              59,
              105,
              106,
              25,
              6,
              126,
              88,
              94,
              96,
              51,
              118
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "34",
          "1 -0.57",
          "11 0.37",
          "12 0.1",
          "13 -0.15",
          "14 -0.15",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.14",
          "19 0.06",
          "2 -0.87",
          "20 0.57",
          "21 0.12",
          "23 -0.15",
          "24 0.31",
          "25 0.16",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.55",
          "4 -0.62",
          "43 0.4",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 92, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "9",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 donor",
          "1 4 acceptor",
          "6 12 13 14 15 16 17 rings",
          "6 22 24 26 27 28 29 rings",
          "6 4 21 22 23 24 25 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}