PC-Compounds ::= {
  {
    id {
      id cid 13266972
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        12,
        21,
        10,
        11,
        6,
        11,
        22,
        7,
        8,
        7,
        13,
        14,
        10,
        11,
        10,
        12,
        15,
        18,
        16,
        23,
        17,
        24,
        19,
        25,
        17,
        26,
        27,
        20,
        28,
        20,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -8802, 10, -4 },
              { -13351, 10, -4 },
              { -535, 10, -4 },
              { 19726, 10, -4 },
              { 8684, 10, -4 },
              { 27429, 10, -4 },
              { 2179, 10, -3 },
              { 1565, 10, -4 },
              { -2339, 10, -3 },
              { -12194, 10, -4 },
              { 6828, 10, -4 },
              { -21209, 10, -4 },
              { 4049, 10, -3 },
              { 29481, 10, -4 },
              { -36036, 10, -4 },
              { 48049, 10, -4 },
              { 42554, 10, -4 },
              { -31941, 10, -4 },
              { -46767, 10, -4 },
              { -4472, 10, -3 },
              { -7652, 10, -4 },
              { 23817, 10, -4 },
              { 44837, 10, -4 },
              { 25334, 10, -4 },
              { -37846, 10, -4 },
              { 58218, 10, -4 },
              { 48451, 10, -4 },
              { -31124, 10, -4 },
              { -56717, 10, -4 },
              { -53085, 10, -4 },
              { -13409, 10, -4 },
              { -10162, 10, -4 },
              { 2877, 10, -4 }
            },
            y {
              { 12043, 10, -4 },
              { -24283, 10, -4 },
              { -18709, 10, -4 },
              { -885, 10, -3 },
              { -3488, 10, -4 },
              { -2196, 10, -4 },
              { 403, 10, -4 },
              { -9655, 10, -4 },
              { -3966, 10, -4 },
              { -13324, 10, -4 },
              { -12873, 10, -4 },
              { 8292, 10, -4 },
              { 1727, 10, -4 },
              { 7063, 10, -4 },
              { -7736, 10, -4 },
              { 8353, 10, -4 },
              { 11022, 10, -4 },
              { 17002, 10, -4 },
              { 975, 10, -4 },
              { 13342, 10, -4 },
              { 24861, 10, -4 },
              { -10739, 10, -4 },
              { -316, 10, -4 },
              { 9215, 10, -4 },
              { -17321, 10, -4 },
              { 11441, 10, -4 },
              { 16189, 10, -4 },
              { 26757, 10, -4 },
              { -1872, 10, -4 },
              { 20115, 10, -4 },
              { 25418, 10, -4 },
              { 32925, 10, -4 },
              { 2618, 10, -3 }
            },
            z {
              { 6483, 10, -4 },
              { -11094, 10, -4 },
              { 20125, 10, -4 },
              { 14858, 10, -4 },
              { -10375, 10, -4 },
              { 5274, 10, -4 },
              { -7232, 10, -4 },
              { -1471, 10, -4 },
              { -3822, 10, -4 },
              { -59, 10, -2 },
              { 123, 10, -2 },
              { 2269, 10, -4 },
              { 8271, 10, -4 },
              { -16828, 10, -4 },
              { -8075, 10, -4 },
              { -1382, 10, -4 },
              { -13917, 10, -4 },
              { 4153, 10, -4 },
              { -6189, 10, -4 },
              { -75, 10, -4 },
              { 12625, 10, -4 },
              { 23961, 10, -4 },
              { 18018, 10, -4 },
              { -26646, 10, -4 },
              { -12856, 10, -4 },
              { 858, 10, -4 },
              { -21435, 10, -4 },
              { 8819, 10, -4 },
              { -9481, 10, -4 },
              { 1389, 10, -4 },
              { 21927, 10, -4 },
              { 5652, 10, -4 },
              { 15334, 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 "00CA701C00000007"
              },
              {
                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 { 678454, 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 { 40631, 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 {
                  "10498660 4 18130786707566835161",
                  "11370993 70 16950284001074121881",
                  "11640471 11 18187651284175516796",
                  "12119455 92 16298382482886361646",
                  "12236239 1 18261105270675653183",
                  "12390115 104 16663766810653195780",
                  "12403814 3 17894907413208685325",
                  "12592029 89 16805313384267014946",
                  "13583140 156 17458633353858867921",
                  "13965767 371 17832434089704348545",
                  "13994607 96 18043273381371359080",
                  "14341114 328 18259992556956602593",
                  "14739800 52 18198603593226804200",
                  "14787075 74 18042129924150089243",
                  "14790565 3 17914908547762960313",
                  "15342168 16 17240491342029591118",
                  "15775835 57 18333452023429079756",
                  "16945 1 18272092724747555311",
                  "17357779 13 15339123441869026714",
                  "1813 80 17682106678686505874",
                  "18186145 218 17894349964812892862",
                  "192875 21 18113901546217211748",
                  "19765921 60 18187083949097266891",
                  "204376 136 17458068178769379146",
                  "20715895 44 17468461630902882829",
                  "21524375 3 18260831492391158686",
                  "21756936 100 17969237770758519524",
                  "221357 26 14836121027505868513",
                  "22854114 59 16588024610482732487",
                  "23175994 123 15482674610454959779",
                  "23184049 59 16732701653712061166",
                  "23366157 5 17978796714265826271",
                  "23402539 116 18060409222945646556",
                  "23419403 2 17762924433727671817",
                  "23557571 272 17703223043914693322",
                  "23559900 14 17918280827170476084",
                  "296302 2 17748827397695458373",
                  "298252 57 18342177773514168391",
                  "3323516 105 15410888557060416621",
                  "3472631 163 18412263969068308708",
                  "350125 39 17911808972199898247",
                  "4028521 119 18131354089694202621",
                  "404807 14 16619569333566956854",
                  "4340502 62 17458352918638445459",
                  "465052 167 11023813029514950349",
                  "474 4 17967253104761901742",
                  "59755656 520 17822012029822867554",
                  "633830 44 18114750343054454791",
                  "77492 1 18261101967951446959",
                  "8272917 22 17604426276350891531"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4046, 10, -1 },
                  { 881, 10, -2 },
                  { 2, 10, 0 },
                  { 149, 10, -2 },
                  { 107, 10, -2 },
                  { 12, 10, -2 },
                  { 21, 10, -2 },
                  { 343, 10, -2 },
                  { -228, 10, -2 },
                  { -119, 10, -2 },
                  { 44, 10, -2 },
                  { 98, 10, -2 },
                  { -24, 10, -2 },
                  { -115, 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 { 896867, 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 { 2139, 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 {
              7,
              31,
              24,
              6,
              18,
              16,
              23,
              13,
              29,
              27,
              1,
              19,
              25,
              26,
              15,
              17,
              8,
              30,
              28,
              5,
              2,
              14,
              21,
              22,
              20,
              3,
              4,
              11,
              9,
              12,
              10
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.36",
          "10 0.48",
          "11 0.63",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.28",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "4 -0.55",
          "5 -0.63",
          "6 0.12",
          "7 0.18",
          "8 0.45",
          "9 0.09"
        }
      },
      {
        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 { 3, 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 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "6 4 5 6 7 8 11 rings",
          "6 6 7 13 14 16 17 rings",
          "6 9 12 15 18 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 4
    }
  }
}