PC-Compounds ::= {
  {
    id {
      id cid 44142081
    },
    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 {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        c,
        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,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26
      },
      aid2 {
        27,
        27,
        27,
        10,
        15,
        8,
        38,
        13,
        9,
        11,
        29,
        9,
        13,
        10,
        28,
        14,
        12,
        17,
        13,
        19,
        16,
        30,
        16,
        18,
        31,
        20,
        32,
        22,
        23,
        21,
        33,
        21,
        34,
        35,
        25,
        36,
        26,
        37,
        25,
        26,
        27,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 8,
        bottom 10,
        below 28,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 54934, 10, -4 },
              { 65112, 10, -4 },
              { 55174, 10, -4 },
              { -5684, 10, -4 },
              { -32992, 10, -4 },
              { -33039, 10, -4 },
              { -32356, 10, -4 },
              { -32742, 10, -4 },
              { -29891, 10, -4 },
              { -15825, 10, -4 },
              { -32019, 10, -4 },
              { -31866, 10, -4 },
              { -32507, 10, -4 },
              { -10857, 10, -4 },
              { 5883, 10, -4 },
              { 3241, 10, -4 },
              { -31952, 10, -4 },
              { 17931, 10, -4 },
              { -31463, 10, -4 },
              { -3155, 10, -3 },
              { -31274, 10, -4 },
              { 30352, 10, -4 },
              { 17215, 10, -4 },
              { 4134, 10, -3 },
              { 42057, 10, -4 },
              { 2892, 10, -3 },
              { 53858, 10, -4 },
              { -36939, 10, -4 },
              { -32408, 10, -4 },
              { -16654, 10, -4 },
              { 10441, 10, -4 },
              { -32141, 10, -4 },
              { -31348, 10, -4 },
              { -31448, 10, -4 },
              { -30968, 10, -4 },
              { 31241, 10, -4 },
              { 773, 10, -3 },
              { -23514, 10, -4 },
              { 51633, 10, -4 },
              { 28266, 10, -4 }
            },
            y {
              { -21851, 10, -4 },
              { -3771, 10, -4 },
              { -16543, 10, -4 },
              { 12168, 10, -4 },
              { 20549, 10, -4 },
              { -5864, 10, -4 },
              { 5155, 10, -4 },
              { 10573, 10, -4 },
              { 155, 10, -2 },
              { 20966, 10, -4 },
              { -8269, 10, -4 },
              { -12477, 10, -4 },
              { -2376, 10, -4 },
              { 33387, 10, -4 },
              { 19048, 10, -4 },
              { 32143, 10, -4 },
              { -18071, 10, -4 },
              { 11445, 10, -4 },
              { -26089, 10, -4 },
              { -3165, 10, -3 },
              { -35647, 10, -4 },
              { 17562, 10, -4 },
              { -206, 10, -3 },
              { -333, 10, -3 },
              { 10175, 10, -4 },
              { -9448, 10, -4 },
              { -11226, 10, -4 },
              { 237, 10, -2 },
              { 7677, 10, -4 },
              { 42245, 10, -4 },
              { 39938, 10, -4 },
              { -15175, 10, -4 },
              { -29421, 10, -4 },
              { -39097, 10, -4 },
              { -46212, 10, -4 },
              { 28062, 10, -4 },
              { -7185, 10, -4 },
              { 21347, 10, -4 },
              { 15125, 10, -4 },
              { -19965, 10, -4 }
            },
            z {
              { 5787, 10, -4 },
              { -716, 10, -4 },
              { -1524, 10, -3 },
              { 2485, 10, -4 },
              { -20245, 10, -4 },
              { -26557, 10, -4 },
              { 12931, 10, -4 },
              { -10397, 10, -4 },
              { 3035, 10, -4 },
              { 4597, 10, -4 },
              { 9463, 10, -4 },
              { -3946, 10, -4 },
              { -14813, 10, -4 },
              { 7797, 10, -4 },
              { 4355, 10, -4 },
              { 7639, 10, -4 },
              { 1949, 10, -3 },
              { 2571, 10, -4 },
              { -7211, 10, -4 },
              { 16261, 10, -4 },
              { 2929, 10, -4 },
              { 4263, 10, -4 },
              { -843, 10, -4 },
              { -878, 10, -4 },
              { 2538, 10, -4 },
              { -257, 10, -3 },
              { -2727, 10, -4 },
              { 4889, 10, -4 },
              { 22748, 10, -4 },
              { 9968, 10, -4 },
              { 9691, 10, -4 },
              { 29976, 10, -4 },
              { -17551, 10, -4 },
              { 24167, 10, -4 },
              { 429, 10, -4 },
              { 6925, 10, -4 },
              { -2246, 10, -4 },
              { -22273, 10, -4 },
              { 3901, 10, -4 },
              { -5231, 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 "02A18E0100000005"
              },
              {
                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 { 671148, 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 { 40624, 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 {
                  "10675989 125 17112687095298737060",
                  "107951 10 18189048691020153757",
                  "10928967 22 18128547144167776302",
                  "11135609 12 18335145344382012720",
                  "11211813 140 16956450977539109642",
                  "12107183 9 18126589992659948835",
                  "12422481 6 16988295187799306062",
                  "12553582 1 18411693253744911721",
                  "12633257 1 18127997358542162043",
                  "12788726 201 18055061073945388593",
                  "13257819 37 17459451296664036957",
                  "13544653 18 18340769337910732544",
                  "14279260 333 18263923238376513234",
                  "14950920 106 16629691784849803850",
                  "15021287 119 12535337984036637842",
                  "16628084 112 17903067842444051561",
                  "16994733 274 13756974485834149827",
                  "18927931 339 18202007582019696012",
                  "20775438 99 16618372446160818191",
                  "20775530 9 18188490314648116595",
                  "21401589 2 10879451499184159983",
                  "21403212 168 18128552487877102729",
                  "221490 88 18339644542179717832",
                  "22393880 68 18040987454100766552",
                  "23428019 142 17676485047279009466",
                  "23466295 7 18261401099944984667",
                  "23559900 14 18411692180510139416",
                  "329604 57 18335989778371395470",
                  "3383291 50 18342455924961535243",
                  "3729539 64 18116976820527180095",
                  "3737641 26 18122078755609910856",
                  "4015057 19 17987498416781343937",
                  "4073 2 18411982447542978144",
                  "44062 13 18260546731864602395",
                  "445580 42 18410295774492472891",
                  "484985 159 18409453574793497211",
                  "4921388 177 17748823042651439169",
                  "5104073 3 18273215292456291288",
                  "5365585 94 18410578404841935122",
                  "5486654 36 18338529632988359817",
                  "56633871 153 18198919191471040515",
                  "58260988 521 18042704831973042017",
                  "58260988 647 18055337297052939319",
                  "633830 44 12757692185281039280",
                  "6431902 208 18412544345018421466",
                  "70251023 43 17981310502984610031",
                  "9709674 26 18339916103791764472"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50626, 10, -2 },
                  { 1158, 10, -2 },
                  { 402, 10, -2 },
                  { 157, 10, -2 },
                  { 1809, 10, -2 },
                  { 8, 10, -2 },
                  { -6, 10, -1 },
                  { -892, 10, -2 },
                  { -151, 10, -2 },
                  { -247, 10, -2 },
                  { 103, 10, -2 },
                  { -226, 10, -2 },
                  { -34, 10, -2 },
                  { 164, 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 { 1130046, 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 { 2701, 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 {
              5,
              17,
              9,
              1,
              15,
              19,
              7,
              12,
              18,
              6,
              8,
              16,
              11,
              10,
              14,
              20,
              13,
              4,
              2,
              3,
              21,
              22
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.34",
          "10 -0.04",
          "11 0.1",
          "12 0.09",
          "13 0.54",
          "14 -0.15",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 0.05",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 1.16",
          "29 0.4",
          "3 -0.34",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.4",
          "39 0.15",
          "4 -0.28",
          "40 0.15",
          "5 -0.44",
          "6 -0.57",
          "7 -0.87",
          "8 -0.32",
          "9 0.85"
        }
      },
      {
        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 { 36, 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 4 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "5 4 10 14 15 16 rings",
          "6 11 12 17 19 20 21 rings",
          "6 18 22 23 24 25 26 rings",
          "6 7 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}