PC-Compounds ::= {
  {
    id {
      id cid 24856165
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        25,
        25,
        25
      },
      aid2 {
        3,
        4,
        8,
        12,
        13,
        18,
        23,
        24,
        26,
        25,
        34,
        23,
        26,
        38,
        24,
        26,
        39,
        13,
        14,
        15,
        16,
        17,
        19,
        16,
        27,
        17,
        28,
        29,
        30,
        20,
        21,
        20,
        31,
        32,
        22,
        33,
        23,
        24,
        35,
        36,
        37
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 56645, 10, -4 },
              { -6384, 10, -4 },
              { 5437, 10, -3 },
              { 64509, 10, -4 },
              { -20915, 10, -4 },
              { -55413, 10, -4 },
              { -58603, 10, -4 },
              { 63571, 10, -4 },
              { -39839, 10, -4 },
              { -56846, 10, -4 },
              { 16519, 10, -4 },
              { 41198, 10, -4 },
              { 3819, 10, -4 },
              { 17721, 10, -4 },
              { 27656, 10, -4 },
              { 30061, 10, -4 },
              { 39995, 10, -4 },
              { -17412, 10, -4 },
              { -572, 10, -4 },
              { -14361, 10, -4 },
              { -30504, 10, -4 },
              { -37456, 10, -4 },
              { -31751, 10, -4 },
              { -50587, 10, -4 },
              { 56796, 10, -4 },
              { -52217, 10, -4 },
              { 9282, 10, -4 },
              { 27045, 10, -4 },
              { 30777, 10, -4 },
              { 48549, 10, -4 },
              { 5284, 10, -4 },
              { -21167, 10, -4 },
              { -34678, 10, -4 },
              { 69518, 10, -4 },
              { 64264, 10, -4 },
              { 49563, 10, -4 },
              { 51812, 10, -4 },
              { -36317, 10, -4 },
              { -65866, 10, -4 }
            },
            y {
              { -11299, 10, -4 },
              { 9833, 10, -4 },
              { -25647, 10, -4 },
              { -6211, 10, -4 },
              { -412, 10, -3 },
              { 7465, 10, -4 },
              { -3019, 10, -3 },
              { -5664, 10, -4 },
              { -17026, 10, -4 },
              { -11314, 10, -4 },
              { 9842, 10, -4 },
              { -3162, 10, -4 },
              { 16533, 10, -4 },
              { -2676, 10, -4 },
              { 15859, 10, -4 },
              { -9179, 10, -4 },
              { 9358, 10, -4 },
              { 17682, 10, -4 },
              { 28575, 10, -4 },
              { 29321, 10, -4 },
              { 13641, 10, -4 },
              { 2796, 10, -4 },
              { -6156, 10, -4 },
              { 169, 10, -4 },
              { -8214, 10, -4 },
              { -20215, 10, -4 },
              { -7688, 10, -4 },
              { 25609, 10, -4 },
              { -18907, 10, -4 },
              { 14264, 10, -4 },
              { 35996, 10, -4 },
              { 3738, 10, -3 },
              { 20597, 10, -4 },
              { 2707, 10, -4 },
              { -8229, 10, -4 },
              { -285, 10, -4 },
              { -17937, 10, -4 },
              { -2342, 10, -3 },
              { -13499, 10, -4 }
            },
            z {
              { -211, 10, -3 },
              { 3111, 10, -4 },
              { -943, 10, -4 },
              { -13268, 10, -4 },
              { -12218, 10, -4 },
              { 18633, 10, -4 },
              { -7685, 10, -4 },
              { 12463, 10, -4 },
              { -9831, 10, -4 },
              { 5379, 10, -4 },
              { -268, 10, -3 },
              { -2329, 10, -4 },
              { -286, 10, -3 },
              { 3355, 10, -4 },
              { -8538, 10, -4 },
              { 3529, 10, -4 },
              { -8362, 10, -4 },
              { 1922, 10, -4 },
              { -7848, 10, -4 },
              { -4743, 10, -4 },
              { 7278, 10, -4 },
              { 3577, 10, -4 },
              { -6824, 10, -4 },
              { 10022, 10, -4 },
              { 25256, 10, -4 },
              { -4288, 10, -4 },
              { 8028, 10, -4 },
              { -13301, 10, -4 },
              { 8314, 10, -4 },
              { -1292, 10, -3 },
              { -13087, 10, -4 },
              { -7108, 10, -4 },
              { 14522, 10, -4 },
              { 1213, 10, -3 },
              { 33247, 10, -4 },
              { 27317, 10, -4 },
              { 2529, 10, -3 },
              { -16902, 10, -4 },
              { 9524, 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 "017B466500000002"
              },
              {
                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 { 537512, 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 { 60974, 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 15913608380182589968",
                  "10319926 262 17632582642918596041",
                  "10622 236 17605540064650680162",
                  "10753850 27 18334008419552323883",
                  "11089746 13 8430309118084084558",
                  "12107183 9 18270132227629743433",
                  "12166972 35 17022911159315236812",
                  "12236239 1 18341622533116577749",
                  "12422481 6 17988370273350441535",
                  "12553582 1 18335414673328255929",
                  "12596602 18 17703793642941138371",
                  "12616971 3 18335147496260886845",
                  "12633257 1 15769491036296850117",
                  "13103583 49 18201731651993483225",
                  "13862211 1 18260545624016306266",
                  "14347332 77 18187643574814930100",
                  "14767858 380 17968394407028155980",
                  "15183329 4 18260268572692912698",
                  "15326921 28 17840313216416410001",
                  "15348495 7 16415472766516457234",
                  "15537594 2 18335708208499449811",
                  "16110190 28 18202002152711392287",
                  "17349148 13 17749111054732002328",
                  "17780758 139 17989490701954135177",
                  "17857418 61 18334012779007523808",
                  "1813 80 18188224159967444397",
                  "19377110 9 18411698812013380440",
                  "19841028 212 18193835071421633795",
                  "200 152 17821731615497246588",
                  "20028762 73 18411135840469305230",
                  "21033648 29 14979695277488831545",
                  "21267235 1 18335434451462821356",
                  "21315759 148 17418377957144317734",
                  "22061861 79 15791730789383239850",
                  "22950370 63 18410862087542501997",
                  "23522609 53 18050604877899002620",
                  "23559900 14 18341601620937144649",
                  "23569914 152 13048989073840592274",
                  "2748736 6 10231753362335817018",
                  "2838139 119 8935000360706069846",
                  "3004659 81 18186518825737386940",
                  "312425 54 17917714573701733275",
                  "314194 84 18335432308464122849",
                  "3388396 114 16589462793752491524",
                  "3472631 163 7997975673758471067",
                  "351380 3 18334861610173155306",
                  "397830 11 17417802981029221552",
                  "4098825 35 15574988413080885157",
                  "46194498 28 17096923796960309693",
                  "5104073 3 17916875737120145945",
                  "559249 180 18413392038798096975",
                  "59682541 52 14490735850545615354",
                  "7970288 3 18410572928880400407"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48876, 10, -2 },
                  { 168, 10, -1 },
                  { 28, 10, -1 },
                  { 138, 10, -2 },
                  { 547, 10, -2 },
                  { 41, 10, -2 },
                  { 69, 10, -2 },
                  { -1337, 10, -2 },
                  { 298, 10, -2 },
                  { -208, 10, -2 },
                  { -78, 10, -2 },
                  { 82, 10, -2 },
                  { -28, 10, -2 },
                  { -19, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1053956, 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 { 2681, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              4,
              15,
              11,
              17,
              13,
              12,
              5,
              18,
              14,
              16,
              8,
              10,
              1,
              6,
              7,
              9,
              3
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 1.45",
          "10 -0.49",
          "11 0.05",
          "12 -0.01",
          "13 0.09",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "19 -0.15",
          "2 -0.28",
          "20 -0.15",
          "21 -0.11",
          "22 0.03",
          "23 0.62",
          "24 0.62",
          "25 0.36",
          "26 0.69",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.42",
          "38 0.37",
          "39 0.37",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.91",
          "9 -0.49"
        }
      },
      {
        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 { 44, 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 {
          "12",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "5 2 13 18 19 20 rings",
          "6 11 12 14 15 16 17 rings",
          "6 9 10 22 23 24 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 5
    }
  }
}