PC-Compounds ::= {
  {
    id {
      id cid 21377539
    },
    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
      },
      element {
        br,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        20,
        10,
        11,
        13,
        7,
        10,
        11,
        11,
        13,
        27,
        8,
        12,
        15,
        16,
        10,
        13,
        14,
        18,
        25,
        17,
        26,
        19,
        28,
        29,
        30,
        31,
        20,
        21,
        19,
        32,
        33,
        22,
        23,
        34,
        24,
        35,
        24,
        36,
        37
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 10,
        lbottom 13,
        right 14,
        rtop 26,
        rbottom 17,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 30163, 10, -4 },
              { -9085, 10, -4 },
              { -22222, 10, -4 },
              { 22231, 10, -4 },
              { -16631, 10, -4 },
              { -381, 10, -4 },
              { -3052, 10, -3 },
              { -35157, 10, -4 },
              { 7209, 10, -4 },
              { -683, 10, -3 },
              { -13855, 10, -4 },
              { -39289, 10, -4 },
              { 10691, 10, -4 },
              { 17207, 10, -4 },
              { -4856, 10, -3 },
              { -25994, 10, -4 },
              { 31559, 10, -4 },
              { -52692, 10, -4 },
              { -57328, 10, -4 },
              { 38557, 10, -4 },
              { 38175, 10, -4 },
              { 52173, 10, -4 },
              { 5179, 10, -3 },
              { 58789, 10, -4 },
              { -35822, 10, -4 },
              { 15184, 10, -4 },
              { 1582, 10, -4 },
              { -52308, 10, -4 },
              { -21371, 10, -4 },
              { -1826, 10, -3 },
              { -31593, 10, -4 },
              { -59515, 10, -4 },
              { -67762, 10, -4 },
              { 32886, 10, -4 },
              { 57804, 10, -4 },
              { 56943, 10, -4 },
              { 69389, 10, -4 }
            },
            y {
              { -17436, 10, -4 },
              { -13905, 10, -4 },
              { 23792, 10, -4 },
              { 16883, 10, -4 },
              { 4551, 10, -4 },
              { 20339, 10, -4 },
              { 657, 10, -4 },
              { -11375, 10, -4 },
              { 202, 10, -4 },
              { -4015, 10, -4 },
              { 16735, 10, -4 },
              { 9119, 10, -4 },
              { 13073, 10, -4 },
              { -7943, 10, -4 },
              { -14948, 10, -4 },
              { -20631, 10, -4 },
              { -5204, 10, -4 },
              { 5547, 10, -4 },
              { -6487, 10, -4 },
              { -8735, 10, -4 },
              { 1169, 10, -4 },
              { -5889, 10, -4 },
              { 4015, 10, -4 },
              { 487, 10, -4 },
              { 18488, 10, -4 },
              { -17527, 10, -4 },
              { 29196, 10, -4 },
              { -24303, 10, -4 },
              { -27801, 10, -4 },
              { -1531, 10, -3 },
              { -26393, 10, -4 },
              { 12124, 10, -4 },
              { -9272, 10, -4 },
              { 3992, 10, -4 },
              { -8556, 10, -4 },
              { 8979, 10, -4 },
              { 2706, 10, -4 }
            },
            z {
              { 21275, 10, -4 },
              { -12466, 10, -4 },
              { 1251, 10, -3 },
              { 5135, 10, -4 },
              { 39, 10, -4 },
              { 7375, 10, -4 },
              { -1379, 10, -4 },
              { 3941, 10, -4 },
              { -2903, 10, -4 },
              { -5492, 10, -4 },
              { 6796, 10, -4 },
              { -8169, 10, -4 },
              { 3437, 10, -4 },
              { -6595, 10, -4 },
              { 2469, 10, -4 },
              { 11266, 10, -4 },
              { -4922, 10, -4 },
              { -9639, 10, -4 },
              { -4321, 10, -4 },
              { 6616, 10, -4 },
              { -15419, 10, -4 },
              { 7658, 10, -4 },
              { -14376, 10, -4 },
              { -2837, 10, -4 },
              { -12453, 10, -4 },
              { -11328, 10, -4 },
              { 11964, 10, -4 },
              { 6537, 10, -4 },
              { 4427, 10, -4 },
              { 16891, 10, -4 },
              { 18733, 10, -4 },
              { -14944, 10, -4 },
              { -5478, 10, -4 },
              { -24492, 10, -4 },
              { 16566, 10, -4 },
              { -22547, 10, -4 },
              { -2027, 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 "0146320300000001"
              },
              {
                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 { 943712, 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 { 40597, 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 18130774699613203536",
                  "10366900 7 18131069324714573106",
                  "10595046 47 17603304860052218182",
                  "10906281 52 18199484202965896385",
                  "11315181 36 18335426772419875332",
                  "11796584 16 18040997336694511755",
                  "11963148 33 18273208716366515478",
                  "12011746 2 18273496766799797167",
                  "12107183 9 17101696454212615624",
                  "12236239 1 18259703381114183414",
                  "12403259 415 16486967367371547504",
                  "12516196 113 17846498149103541937",
                  "12553582 1 18130499799171346919",
                  "12596602 18 18333731334269709402",
                  "12788726 201 18340485565131495185",
                  "13140716 1 17915453007174705390",
                  "13533116 47 18262228920225842098",
                  "13583140 156 17458921399776780497",
                  "13631057 29 17896612866895888706",
                  "13760787 19 17967533484353458630",
                  "13862211 1 18131064944058810863",
                  "14251764 18 18334577945691674867",
                  "14849402 71 13757773968036884050",
                  "15183329 4 17385437705008742519",
                  "16752209 62 18201719509519479216",
                  "17138139 8 18042960063629098474",
                  "17349148 13 18343298158988516301",
                  "18222031 100 17775281668502016933",
                  "19489759 90 18334575728939761751",
                  "200 152 18187083957471046771",
                  "20028762 73 17417525942849414455",
                  "20511986 3 17822276999023715394",
                  "21033648 144 13326268382967547290",
                  "21033648 29 16702008734735050842",
                  "21236236 1 17988369165533858377",
                  "21267235 1 18201727266193414740",
                  "23402539 116 18059850667039096767",
                  "23536379 177 17167859755534820815",
                  "23559900 14 18334852870199830433",
                  "23569914 152 16119658766378656181",
                  "23569914 2 16665942704576943197",
                  "23569943 247 16485591818217595734",
                  "300161 21 17675921006086882838",
                  "3004659 81 17895188866721219282",
                  "314173 85 17775007886044004401",
                  "335352 9 18342455950973737397",
                  "339767 52 18409441479970185290",
                  "3411729 13 18057309803448411624",
                  "4340502 62 17385727988905575954",
                  "439807 62 17822294639019305811",
                  "4921388 177 15719684250580608715",
                  "5104073 3 18272654571052897849",
                  "5283173 99 18261386715962697957",
                  "7226269 152 18411418367970979273",
                  "7495541 125 18261673761332117284",
                  "8863177 126 18119537789219481595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47228, 10, -2 },
                  { 13, 10, 0 },
                  { 197, 10, -2 },
                  { 141, 10, -2 },
                  { 37, 10, -2 },
                  { 35, 10, -2 },
                  { -17, 10, -2 },
                  { 179, 10, -2 },
                  { 29, 10, -1 },
                  { -69, 10, -2 },
                  { -1, 10, 0 },
                  { 83, 10, -2 },
                  { -9, 10, -2 },
                  { -102, 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 { 1023124, 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 { 2626, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              4,
              8,
              3,
              7,
              2,
              6
            }
          }
        }
      }
    },
    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 -0.11",
          "10 0.62",
          "11 0.69",
          "12 -0.15",
          "13 0.62",
          "14 -0.18",
          "15 -0.15",
          "16 0.14",
          "17 0.03",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.11",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.15",
          "26 0.15",
          "27 0.37",
          "28 0.15",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "5 -0.24",
          "6 -0.49",
          "7 0.12",
          "8 -0.14",
          "9 0.03"
        }
      },
      {
        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 { 24, 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 {
          "8",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "6 17 20 21 22 23 24 rings",
          "6 5 6 9 10 11 13 rings",
          "6 7 8 12 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}