PC-Compounds ::= {
  {
    id {
      id cid 53299493
    },
    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
      },
      element {
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        10,
        12,
        13,
        11,
        12,
        4,
        5,
        8,
        25,
        6,
        26,
        27,
        7,
        28,
        29,
        9,
        30,
        31,
        9,
        32,
        33,
        10,
        34,
        35,
        36,
        37,
        11,
        14,
        15,
        16,
        38,
        18,
        19,
        17,
        39,
        17,
        20,
        40,
        21,
        41,
        22,
        42,
        43,
        44,
        45,
        23,
        46,
        23,
        47,
        24,
        48,
        49,
        50
      },
      order {
        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,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -17865, 10, -4 },
              { -3114, 10, -4 },
              { -5679, 10, -4 },
              { 6299, 10, -4 },
              { -8665, 10, -4 },
              { 4271, 10, -4 },
              { -10669, 10, -4 },
              { -3187, 10, -4 },
              { 1218, 10, -4 },
              { -5417, 10, -4 },
              { 3442, 10, -4 },
              { -15934, 10, -4 },
              { -30406, 10, -4 },
              { 177, 10, -2 },
              { -2761, 10, -3 },
              { -41454, 10, -4 },
              { -39788, 10, -4 },
              { 24187, 10, -4 },
              { 2511, 10, -3 },
              { -55373, 10, -4 },
              { 38083, 10, -4 },
              { 39006, 10, -4 },
              { 45493, 10, -4 },
              { 6035, 10, -3 },
              { -14479, 10, -4 },
              { 7848, 10, -4 },
              { 15469, 10, -4 },
              { -417, 10, -4 },
              { -17676, 10, -4 },
              { -398, 10, -3 },
              { 13249, 10, -4 },
              { -12155, 10, -4 },
              { -19788, 10, -4 },
              { 6882, 10, -4 },
              { -9961, 10, -4 },
              { 10042, 10, -4 },
              { -842, 10, -4 },
              { -30902, 10, -4 },
              { -26559, 10, -4 },
              { -48714, 10, -4 },
              { 18622, 10, -4 },
              { 2021, 10, -3 },
              { -55447, 10, -4 },
              { -60874, 10, -4 },
              { -60771, 10, -4 },
              { 43026, 10, -4 },
              { 4467, 10, -3 },
              { 63549, 10, -4 },
              { 64226, 10, -4 },
              { 64885, 10, -4 }
            },
            y {
              { -8999, 10, -4 },
              { -23728, 10, -4 },
              { 21072, 10, -4 },
              { 23289, 10, -4 },
              { 33724, 10, -4 },
              { 35478, 10, -4 },
              { 45893, 10, -4 },
              { 9163, 10, -4 },
              { 48015, 10, -4 },
              { -3909, 10, -4 },
              { -13125, 10, -4 },
              { -21097, 10, -4 },
              { -3721, 10, -4 },
              { -12016, 10, -4 },
              { -28295, 10, -4 },
              { -10516, 10, -4 },
              { -23272, 10, -4 },
              { -11186, 10, -4 },
              { -11754, 10, -4 },
              { -5771, 10, -4 },
              { -10093, 10, -4 },
              { -10659, 10, -4 },
              { -9829, 10, -4 },
              { -8665, 10, -4 },
              { 19152, 10, -4 },
              { 14536, 10, -4 },
              { 24638, 10, -4 },
              { 35698, 10, -4 },
              { 32236, 10, -4 },
              { 33547, 10, -4 },
              { 37119, 10, -4 },
              { 5483, 10, -3 },
              { 44566, 10, -4 },
              { 9734, 10, -4 },
              { 9554, 10, -4 },
              { 50766, 10, -4 },
              { 56391, 10, -4 },
              { 5775, 10, -4 },
              { -37773, 10, -4 },
              { -28721, 10, -4 },
              { -115, 10, -2 },
              { -12371, 10, -4 },
              { 3853, 10, -4 },
              { -449, 10, -3 },
              { -12978, 10, -4 },
              { -9498, 10, -4 },
              { -10477, 10, -4 },
              { -2976, 10, -4 },
              { -3407, 10, -4 },
              { -18617, 10, -4 }
            },
            z {
              { 2252, 10, -4 },
              { -5848, 10, -4 },
              { 2799, 10, -4 },
              { -6536, 10, -4 },
              { 10956, 10, -4 },
              { -1551, 10, -3 },
              { 1952, 10, -4 },
              { 12034, 10, -4 },
              { -7371, 10, -4 },
              { 4941, 10, -4 },
              { -125, 10, -4 },
              { -4338, 10, -4 },
              { 5202, 10, -4 },
              { 389, 10, -4 },
              { -8179, 10, -4 },
              { 1577, 10, -4 },
              { -5369, 10, -4 },
              { 1271, 10, -3 },
              { -11425, 10, -4 },
              { 4249, 10, -4 },
              { 13216, 10, -4 },
              { -10921, 10, -4 },
              { 1401, 10, -4 },
              { 1944, 10, -4 },
              { -3489, 10, -4 },
              { -12932, 10, -4 },
              { -659, 10, -4 },
              { 17923, 10, -4 },
              { 17025, 10, -4 },
              { -22476, 10, -4 },
              { -21575, 10, -4 },
              { 8118, 10, -4 },
              { -3999, 10, -4 },
              { 16294, 10, -4 },
              { 20666, 10, -4 },
              { -1463, 10, -4 },
              { -1413, 10, -3 },
              { 10389, 10, -4 },
              { -1334, 10, -3 },
              { -8276, 10, -4 },
              { 22049, 10, -4 },
              { -21114, 10, -4 },
              { 9479, 10, -4 },
              { -5134, 10, -4 },
              { 10483, 10, -4 },
              { 22876, 10, -4 },
              { -20194, 10, -4 },
              { 10741, 10, -4 },
              { -6849, 10, -4 },
              { 2362, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032D492500000001"
              },
              {
                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 { 479959, 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 { 25489, 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 {
                  "10006869 2 17976814295137919539",
                  "10165383 225 17263315850692385392",
                  "10369192 42 17058915858090582280",
                  "10871710 139 18263103053766273324",
                  "10940486 97 17914894472537706014",
                  "1100329 8 18338803428637794083",
                  "11045515 52 18261106387446232604",
                  "11265709 11 18409169917482575024",
                  "11421498 54 18113892715616713450",
                  "11595378 159 18263912277281708202",
                  "11833330 49 18410293588253833896",
                  "12236239 1 18113617889508053410",
                  "12422481 6 17981291742419593592",
                  "12788726 201 18261387789482580042",
                  "13004483 165 18409440371810574538",
                  "13009979 54 18058741333016631651",
                  "133893 2 17759500545812953479",
                  "13540713 5 17841438339239638735",
                  "13590594 115 18408608076174191161",
                  "13681431 1 18266461103573312192",
                  "138480 1 15240322009749448316",
                  "14022347 108 18410022021751533035",
                  "14347332 77 18265331708286634398",
                  "14415361 192 17242422089419068852",
                  "14910302 57 17916036676825979166",
                  "14955137 171 18338250344124141923",
                  "15961568 22 18339639075124388248",
                  "16087824 20 18266178336767039325",
                  "167882 2 18047475813613037997",
                  "17357779 13 18200857509651737469",
                  "17876694 64 18041291962776128468",
                  "17980427 23 17916299610022372455",
                  "1813 80 18411982489627533011",
                  "18769570 83 18335139752693100763",
                  "18785283 64 18120664784263336899",
                  "20600515 1 18271528701295351582",
                  "21033648 29 17703780410812031563",
                  "21285901 2 17916596340364469383",
                  "21304303 282 17398906572088382532",
                  "22907989 373 18191296088049541252",
                  "23366157 5 17903065973837995715",
                  "23402539 116 18342171176782193894",
                  "23419403 2 18056733589844539344",
                  "23557571 272 18341613681468503662",
                  "23558518 356 17901108512296574458",
                  "23559900 14 17917998265552052974",
                  "23566358 27 17906453582417717303",
                  "25147074 1 17913497011224635191",
                  "3178227 256 18337688481493857083",
                  "340366 18 18270959163347401487",
                  "345986 75 17823395155236444650",
                  "4409770 3 18119792643592466437",
                  "469060 322 18337123262789543785",
                  "6442390 28 17693101759960656505",
                  "6443956 14 18266176325899158668",
                  "7164475 11 18263359188425589234",
                  "7399639 24 18130209529019583250",
                  "7495541 125 17895768416765567619",
                  "7808743 9 18121223078788941152",
                  "81228 2 18339375049618301346",
                  "84936 182 17691692607313823653",
                  "90316 7 18410284783528932602",
                  "9925002 15 18338535069948126709"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48395, 10, -2 },
                  { 873, 10, -2 },
                  { 541, 10, -2 },
                  { 121, 10, -2 },
                  { 397, 10, -2 },
                  { 994, 10, -2 },
                  { -1, 10, -2 },
                  { -853, 10, -2 },
                  { 76, 10, -2 },
                  { -271, 10, -2 },
                  { -145, 10, -2 },
                  { 54, 10, -2 },
                  { 31, 10, -2 },
                  { -88, 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 { 1049605, 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 { 2651, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.04.04"
            },
            value ivec {
              1,
              5,
              3,
              6,
              2,
              4
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 0.33",
          "10 -0.33",
          "11 0.17",
          "12 0.14",
          "13 -0.18",
          "14 0.05",
          "15 -0.11",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 0.14",
          "38 0.15",
          "39 0.15",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "46 0.15",
          "47 0.15",
          "8 0.18"
        }
      },
      {
        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 { 42, 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 {
          "5",
          "3 1 2 12 cation",
          "5 1 2 10 11 12 rings",
          "6 1 12 13 15 16 17 rings",
          "6 14 18 19 21 22 23 rings",
          "6 3 4 5 6 7 9 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 1
    }
  }
}