PC-Compounds ::= {
  {
    id {
      id cid 60182284
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        7,
        12,
        9,
        12,
        8,
        19,
        5,
        9,
        12,
        9,
        10,
        11,
        8,
        20,
        21,
        13,
        14,
        22,
        15,
        23,
        17,
        24,
        16,
        25,
        16,
        26,
        27,
        18,
        28,
        19,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 1535, 10, -3 },
              { -9274, 10, -4 },
              { 40101, 10, -4 },
              { -22547, 10, -4 },
              { -943, 10, -3 },
              { -32529, 10, -4 },
              { 19659, 10, -4 },
              { 34533, 10, -4 },
              { -21975, 10, -4 },
              { -45866, 10, -4 },
              { -294, 10, -2 },
              { -2034, 10, -4 },
              { 41668, 10, -4 },
              { -56074, 10, -4 },
              { -39606, 10, -4 },
              { -52943, 10, -4 },
              { 55402, 10, -4 },
              { 61494, 10, -4 },
              { 53472, 10, -4 },
              { 15215, 10, -4 },
              { 1526, 10, -3 },
              { -48535, 10, -4 },
              { -19129, 10, -4 },
              { 3683, 10, -3 },
              { -6646, 10, -3 },
              { -37174, 10, -4 },
              { -6089, 10, -3 },
              { 61346, 10, -4 },
              { 72183, 10, -4 },
              { 57736, 10, -4 }
            },
            y {
              { 16206, 10, -4 },
              { 4511, 10, -4 },
              { -7997, 10, -4 },
              { 22496, 10, -4 },
              { 26855, 10, -4 },
              { -422, 10, -4 },
              { -1501, 10, -4 },
              { -3722, 10, -4 },
              { 9398, 10, -4 },
              { 3659, 10, -4 },
              { -13998, 10, -4 },
              { 16024, 10, -4 },
              { -1353, 10, -4 },
              { -5837, 10, -4 },
              { -23494, 10, -4 },
              { -19413, 10, -4 },
              { -3514, 10, -4 },
              { -7914, 10, -4 },
              { -9986, 10, -4 },
              { -5931, 10, -4 },
              { -6595, 10, -4 },
              { 14187, 10, -4 },
              { -17557, 10, -4 },
              { 2049, 10, -4 },
              { -2662, 10, -4 },
              { -34067, 10, -4 },
              { -26808, 10, -4 },
              { -178, 10, -3 },
              { -9665, 10, -4 },
              { -13415, 10, -4 }
            },
            z {
              { 743, 10, -4 },
              { 174, 10, -4 },
              { 11323, 10, -4 },
              { 106, 10, -3 },
              { 1254, 10, -4 },
              { -52, 10, -4 },
              { -129, 10, -4 },
              { -23, 10, -3 },
              { 425, 10, -4 },
              { 146, 10, -4 },
              { -71, 10, -3 },
              { 723, 10, -4 },
              { -11869, 10, -4 },
              { -314, 10, -4 },
              { -117, 10, -3 },
              { -971, 10, -4 },
              { -11636, 10, -4 },
              { 63, 10, -4 },
              { 11169, 10, -4 },
              { -9116, 10, -4 },
              { 852, 10, -3 },
              { 657, 10, -4 },
              { -883, 10, -4 },
              { -20963, 10, -4 },
              { -16, 10, -3 },
              { -1683, 10, -4 },
              { -1329, 10, -4 },
              { -20556, 10, -4 },
              { 475, 10, -4 },
              { 20539, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "03964F0C00000001"
              },
              {
                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 { 363531, 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 { 20298, 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 {
                  "10354089 29 13398628355851830378",
                  "10803635 8 18040426677538038159",
                  "11046707 91 18411138030369272097",
                  "11056379 131 18267873787210990860",
                  "11128504 68 17312823801031428028",
                  "11265709 11 18409732876268816313",
                  "11524674 6 16774077366902616631",
                  "11552529 35 13756916357039863980",
                  "12236239 1 17967253074823744270",
                  "12555020 224 18338506543756256031",
                  "12760667 363 18342173380305404447",
                  "12788726 201 18334854957580213217",
                  "13288520 33 18411983559522542189",
                  "13402501 40 18202569475047678830",
                  "13685833 64 18410577327237595691",
                  "13740256 8 18411982489759258745",
                  "13862211 1 18411979191599149239",
                  "14123256 34 18341341066608534375",
                  "14251751 18 18411978074611980424",
                  "14251752 14 17676760994705993485",
                  "14576447 43 18187083949603597296",
                  "15352361 1 18411701001881821951",
                  "15537594 2 18260834773904643275",
                  "15880784 105 16630237104094161351",
                  "17138139 8 17895185675212599714",
                  "17834072 33 18114184133779843036",
                  "17857418 61 18334857216690571864",
                  "1813 80 17750222755113383381",
                  "193927 3 18271816743065593357",
                  "200 152 17385725772839438564",
                  "20374829 77 18410574002700552977",
                  "20403669 9 18341897410944264199",
                  "20621476 21 17846229830118276278",
                  "21033648 29 16486396695135474098",
                  "21054139 6 18186520986955672130",
                  "21267235 1 18409736196800645747",
                  "21623969 137 16845577483429325894",
                  "2297311 6 18201446852453590204",
                  "23016692 55 18412269445129992108",
                  "23198884 109 15357695275989430621",
                  "23402539 116 18335417954477489918",
                  "23522609 53 18119844419171116405",
                  "23557571 272 17988090984638827740",
                  "23559900 14 18339917233858864777",
                  "239999 70 18272653472253009934",
                  "25147074 1 18336565866129433773",
                  "2767999 5 9367349210583716267",
                  "3004659 81 18260267473133208180",
                  "314173 85 18131354106995300009",
                  "329604 57 18408327709188065132",
                  "335352 9 18410572891058514637",
                  "351380 3 18335137600529688290",
                  "4325135 7 18409732898397728876",
                  "465052 167 18270970140571406766",
                  "5104073 3 18200601418522648945",
                  "559249 180 18409727353462775287",
                  "59682541 35 18200020868220588024",
                  "59682541 52 14129320876573972826",
                  "7495541 125 18272930531940342408",
                  "7970288 3 18338512040539480091",
                  "8863177 126 17898583226709799987"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 37405, 10, -2 },
                  { 155, 10, -1 },
                  { 226, 10, -2 },
                  { 88, 10, -2 },
                  { 792, 10, -2 },
                  { 75, 10, -2 },
                  { -3, 10, -2 },
                  { -947, 10, -2 },
                  { -56, 10, -2 },
                  { -246, 10, -2 },
                  { 13, 10, -2 },
                  { 131, 10, -2 },
                  { -17, 10, -2 },
                  { -49, 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 { 798792, 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 { 2097, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              10,
              27,
              99,
              18,
              91,
              52,
              34,
              70,
              15,
              50,
              97,
              16,
              13,
              28,
              57,
              40,
              42,
              96,
              54,
              86,
              3,
              67,
              88,
              58,
              73,
              4,
              7,
              43,
              30,
              94,
              95,
              45,
              66,
              72,
              75,
              62,
              35,
              19,
              78,
              71,
              92,
              56,
              77,
              59,
              20,
              5,
              61,
              98,
              26,
              14,
              29,
              64,
              53,
              84,
              22,
              8,
              23,
              48,
              9,
              74,
              89,
              44,
              81,
              41,
              76,
              17,
              11,
              38,
              87,
              51,
              2,
              93,
              46,
              55,
              79,
              68,
              33,
              63,
              65,
              90,
              25,
              37,
              49,
              21,
              80,
              32,
              85,
              31,
              69,
              39,
              82,
              60,
              12,
              24,
              83,
              6,
              47,
              36
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.29",
          "10 -0.15",
          "11 -0.15",
          "12 0.53",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.16",
          "2 -0.28",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "4 -0.34",
          "5 -0.34",
          "6 0.05",
          "7 0.37",
          "8 0.17",
          "9 0.43"
        }
      },
      {
        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 { 4, 10, 0 }
      },
      {
        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 {
          "4",
          "1 3 acceptor",
          "5 2 4 5 9 12 rings",
          "6 3 8 13 17 18 19 rings",
          "6 6 10 11 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}