PC-Compounds ::= {
  {
    id {
      id cid 54690366
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        12,
        37,
        13,
        15,
        7,
        13,
        18,
        11,
        15,
        28,
        14,
        21,
        36,
        8,
        16,
        12,
        17,
        12,
        13,
        15,
        11,
        14,
        22,
        23,
        24,
        25,
        26,
        27,
        19,
        29,
        20,
        30,
        31,
        32,
        33,
        20,
        34,
        35,
        38,
        39,
        40
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -6491, 10, -4 },
              { 12737, 10, -4 },
              { -13194, 10, -4 },
              { 26856, 10, -4 },
              { -19631, 10, -4 },
              { -53358, 10, -4 },
              { 28409, 10, -4 },
              { 17078, 10, -4 },
              { 2414, 10, -4 },
              { -43025, 10, -4 },
              { -33259, 10, -4 },
              { 3802, 10, -4 },
              { 14403, 10, -4 },
              { -43801, 10, -4 },
              { -10892, 10, -4 },
              { 41026, 10, -4 },
              { 18639, 10, -4 },
              { 3871, 10, -3 },
              { 42396, 10, -4 },
              { 31201, 10, -4 },
              { -54022, 10, -4 },
              { -52988, 10, -4 },
              { -40194, 10, -4 },
              { -3596, 10, -3 },
              { -33688, 10, -4 },
              { -33914, 10, -4 },
              { -46677, 10, -4 },
              { -16519, 10, -4 },
              { 50083, 10, -4 },
              { 10096, 10, -4 },
              { 43421, 10, -4 },
              { 45676, 10, -4 },
              { 36144, 10, -4 },
              { 52213, 10, -4 },
              { 32208, 10, -4 },
              { -62592, 10, -4 },
              { -14682, 10, -4 },
              { -61188, 10, -4 },
              { -57338, 10, -4 },
              { -44321, 10, -4 }
            },
            y {
              { -13014, 10, -4 },
              { 30368, 10, -4 },
              { 2357, 10, -3 },
              { 11992, 10, -4 },
              { 11509, 10, -4 },
              { -14784, 10, -4 },
              { -22, 10, -2 },
              { -10266, 10, -4 },
              { 9351, 10, -4 },
              { 7534, 10, -4 },
              { 16249, 10, -4 },
              { -4022, 10, -4 },
              { 18158, 10, -4 },
              { -6996, 10, -4 },
              { 15642, 10, -4 },
              { -8315, 10, -4 },
              { -24252, 10, -4 },
              { 20329, 10, -4 },
              { -22184, 10, -4 },
              { -30159, 10, -4 },
              { -28509, 10, -4 },
              { 12087, 10, -4 },
              { 7664, 10, -4 },
              { 16374, 10, -4 },
              { 26543, 10, -4 },
              { -11631, 10, -4 },
              { -7057, 10, -4 },
              { 4907, 10, -4 },
              { -25, 10, -2 },
              { -30827, 10, -4 },
              { 17815, 10, -4 },
              { 18755, 10, -4 },
              { 30958, 10, -4 },
              { -26719, 10, -4 },
              { -40961, 10, -4 },
              { -10512, 10, -4 },
              { -805, 10, -3 },
              { -34149, 10, -4 },
              { -28957, 10, -4 },
              { -33506, 10, -4 }
            },
            z {
              { 4331, 10, -4 },
              { -599, 10, -4 },
              { 12132, 10, -4 },
              { -137, 10, -3 },
              { -6756, 10, -4 },
              { 3219, 10, -4 },
              { -8, 10, -2 },
              { 1084, 10, -4 },
              { 184, 10, -3 },
              { 212, 10, -4 },
              { -766, 10, -3 },
              { 2443, 10, -4 },
              { -141, 10, -4 },
              { -4562, 10, -4 },
              { 3084, 10, -4 },
              { -2076, 10, -4 },
              { 1649, 10, -4 },
              { -3306, 10, -4 },
              { -1494, 10, -4 },
              { 371, 10, -4 },
              { -1602, 10, -4 },
              { -45, 10, -3 },
              { 10819, 10, -4 },
              { -18271, 10, -4 },
              { -3935, 10, -4 },
              { -3837, 10, -4 },
              { -1515, 10, -3 },
              { -13826, 10, -4 },
              { -3548, 10, -4 },
              { 3096, 10, -4 },
              { -12861, 10, -4 },
              { 4988, 10, -4 },
              { -3542, 10, -4 },
              { -2498, 10, -4 },
              { 833, 10, -4 },
              { 2562, 10, -4 },
              { 5922, 10, -4 },
              { 4449, 10, -4 },
              { -12027, 10, -4 },
              { -706, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342823E00000002"
              },
              {
                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 { 480146, 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 { 40621, 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 {
                  "108634 29 17896044406726273675",
                  "10967382 1 18410014295864320952",
                  "11045515 52 18043252344685327972",
                  "11806522 49 18337954480869261132",
                  "12293681 25 17823153348456354443",
                  "12403259 226 18334852775573640316",
                  "13103583 49 17775018894752131155",
                  "14576447 43 18411419484145284102",
                  "14790565 3 17616821367025597749",
                  "15196674 1 18410011039978313341",
                  "15352361 1 18411135823315387543",
                  "15537594 2 18129663140143518535",
                  "16945 1 18192440662980348288",
                  "17492 89 18411698747114182095",
                  "193927 3 17916590825758005158",
                  "19591789 44 18410572903184150719",
                  "200 152 18270960146340712257",
                  "20645477 70 18334011696538647584",
                  "21267235 1 18268436724580112558",
                  "221357 26 18408600375466796647",
                  "221490 88 18408324376013855387",
                  "22393880 68 17895745206645664167",
                  "2334 1 18337399348294512184",
                  "23379529 103 18199192775943988583",
                  "23402539 116 18124307216850994878",
                  "23559900 14 18339350851724933337",
                  "23598288 3 17845655846431131797",
                  "2748010 2 18337122249884142944",
                  "2871803 45 18187354468219125087",
                  "314194 84 18198622319215551207",
                  "46194498 28 17459746115887670085",
                  "5104073 3 18343299241214897577",
                  "6433294 58 18338516443023065007",
                  "7970288 3 18049720711741910690",
                  "9709674 26 18261115201125468291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 39962, 10, -2 },
                  { 1027, 10, -2 },
                  { 367, 10, -2 },
                  { 74, 10, -2 },
                  { 1155, 10, -2 },
                  { 73, 10, -2 },
                  { 3, 10, -2 },
                  { 683, 10, -2 },
                  { -116, 10, -2 },
                  { -61, 10, -2 },
                  { 1, 10, -1 },
                  { 23, 10, -2 },
                  { -17, 10, -2 },
                  { -9, 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 { 837454, 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 { 2256, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              26,
              23,
              18,
              7,
              8,
              24,
              21,
              19,
              27,
              37,
              20,
              22,
              38,
              14,
              30,
              11,
              31,
              13,
              4,
              5,
              39,
              16,
              12,
              25,
              34,
              9,
              35,
              10,
              32,
              29,
              15,
              1,
              6,
              36,
              28,
              33,
              3,
              17
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.53",
          "11 0.3",
          "12 0.05",
          "13 0.62",
          "14 0.27",
          "15 0.62",
          "16 -0.15",
          "17 -0.15",
          "18 0.3",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.27",
          "28 0.37",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.36",
          "37 0.45",
          "4 -0.48",
          "5 -0.73",
          "6 -0.9",
          "7 0.12",
          "8 0.03",
          "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 { 6, 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 {
          "8",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 4 7 8 9 12 13 rings",
          "6 7 8 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 7
    }
  }
}