PC-Compounds ::= {
  {
    id {
      id cid 75459102
    },
    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 {
        s,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        7,
        10,
        15,
        37,
        15,
        7,
        11,
        6,
        7,
        9,
        8,
        23,
        24,
        15,
        25,
        26,
        12,
        27,
        11,
        13,
        14,
        16,
        17,
        18,
        28,
        19,
        29,
        20,
        30,
        21,
        31,
        19,
        32,
        33,
        22,
        34,
        22,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 6,
        lbottom 7,
        right 9,
        rtop 27,
        rbottom 12,
        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 {
              { -4797, 10, -4 },
              { -54328, 10, -4 },
              { -51994, 10, -4 },
              { 3582, 10, -4 },
              { -9432, 10, -4 },
              { -24388, 10, -4 },
              { -3182, 10, -4 },
              { -32187, 10, -4 },
              { -239, 10, -3 },
              { 4327, 10, -4 },
              { 7956, 10, -4 },
              { 12138, 10, -4 },
              { 8007, 10, -4 },
              { 15536, 10, -4 },
              { -47026, 10, -4 },
              { 17232, 10, -4 },
              { 20834, 10, -4 },
              { 15509, 10, -4 },
              { 19235, 10, -4 },
              { 31023, 10, -4 },
              { 34625, 10, -4 },
              { 3972, 10, -3 },
              { -26835, 10, -4 },
              { -27793, 10, -4 },
              { -29604, 10, -4 },
              { -29996, 10, -4 },
              { -762, 10, -3 },
              { 5133, 10, -4 },
              { 18502, 10, -4 },
              { 10577, 10, -4 },
              { 17087, 10, -4 },
              { 18463, 10, -4 },
              { 25071, 10, -4 },
              { 34991, 10, -4 },
              { 41396, 10, -4 },
              { 50457, 10, -4 },
              { -63965, 10, -4 }
            },
            y {
              { -13176, 10, -4 },
              { 132, 10, -3 },
              { 10189, 10, -4 },
              { -6634, 10, -4 },
              { 11035, 10, -4 },
              { 11234, 10, -4 },
              { -2313, 10, -4 },
              { 5196, 10, -4 },
              { 22522, 10, -4 },
              { -24916, 10, -4 },
              { -19585, 10, -4 },
              { 23855, 10, -4 },
              { -37909, 10, -4 },
              { -27559, 10, -4 },
              { 5968, 10, -4 },
              { 30645, 10, -4 },
              { 18331, 10, -4 },
              { -4559, 10, -3 },
              { -40502, 10, -4 },
              { 3191, 10, -3 },
              { 19595, 10, -4 },
              { 26384, 10, -4 },
              { 6017, 10, -4 },
              { 21565, 10, -4 },
              { -5354, 10, -4 },
              { 10686, 10, -4 },
              { 32037, 10, -4 },
              { -41946, 10, -4 },
              { -23683, 10, -4 },
              { 34997, 10, -4 },
              { 13118, 10, -4 },
              { -55672, 10, -4 },
              { -46622, 10, -4 },
              { 37195, 10, -4 },
              { 15317, 10, -4 },
              { 27373, 10, -4 },
              { 1803, 10, -4 }
            },
            z {
              { 15816, 10, -4 },
              { -13273, 10, -4 },
              { 753, 10, -3 },
              { -7683, 10, -4 },
              { 3943, 10, -4 },
              { 6308, 10, -4 },
              { 2704, 10, -4 },
              { -5358, 10, -4 },
              { 332, 10, -3 },
              { 7085, 10, -4 },
              { -532, 10, -3 },
              { 1566, 10, -4 },
              { 10935, 10, -4 },
              { -14166, 10, -4 },
              { -283, 10, -3 },
              { -9503, 10, -4 },
              { 10968, 10, -4 },
              { 1995, 10, -4 },
              { -10398, 10, -4 },
              { -11171, 10, -4 },
              { 9302, 10, -4 },
              { -1767, 10, -4 },
              { 15645, 10, -4 },
              { 7862, 10, -4 },
              { -6773, 10, -4 },
              { -14588, 10, -4 },
              { 4095, 10, -4 },
              { 20595, 10, -4 },
              { -23871, 10, -4 },
              { -16918, 10, -4 },
              { 1974, 10, -3 },
              { 478, 10, -3 },
              { -17221, 10, -4 },
              { -19789, 10, -4 },
              { 16637, 10, -4 },
              { -3062, 10, -4 },
              { -11505, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "047F6A1E00000001"
              },
              {
                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 { 552961, 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 { 35651, 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 {
                  "10764073 3 14350800928258570417",
                  "107951 10 17677342748194931416",
                  "11045515 52 17760374292268264486",
                  "11488393 25 18191004751759165077",
                  "12553582 1 17834117446965735051",
                  "12788726 201 10446558399203252164",
                  "13257819 37 18046639068184262205",
                  "133893 2 18269287767717121065",
                  "13681431 1 18195526991402064929",
                  "13968360 50 18337375141494737885",
                  "14508225 48 17690548694313791125",
                  "15664445 248 17839755772309686031",
                  "16752209 62 17907289210679288072",
                  "1813 80 17912083842113344359",
                  "18915476 22 18337972150707673835",
                  "20028762 73 17911243042325741671",
                  "20101258 96 17761791567357487913",
                  "20567600 347 18337950198871224173",
                  "20600515 1 16979276778020909208",
                  "20602899 9 18055365879089330169",
                  "20775438 99 17110392491740357637",
                  "21344244 246 18413671309708005766",
                  "22907989 373 17398680489426220821",
                  "22956985 138 18263349305194327130",
                  "23366157 5 18263932046673162721",
                  "23419403 2 17827964746956930699",
                  "23557571 272 16903257613855623202",
                  "23598288 3 17684089467412538952",
                  "23728640 28 18124023796528276256",
                  "3091708 16 9115285096174023483",
                  "340366 18 18042977660684993220",
                  "352729 6 18192441976665789473",
                  "4017518 198 18271804666704468054",
                  "4409770 3 17761502790709513917",
                  "532947 4 18411427176568861198",
                  "6138700 20 18339364068172616406",
                  "6786 2 18264497362837105231",
                  "6898599 12 17614295776269727412",
                  "81228 2 17185013511507903025",
                  "81539 233 18335693966651666141"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 43988, 10, -2 },
                  { 698, 10, -2 },
                  { 621, 10, -2 },
                  { 134, 10, -2 },
                  { 913, 10, -2 },
                  { 86, 10, -1 },
                  { 0, 10, 0 },
                  { -892, 10, -2 },
                  { -147, 10, -2 },
                  { -514, 10, -2 },
                  { -77, 10, -2 },
                  { -11, 10, -2 },
                  { 4, 10, -1 },
                  { 25, 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 { 940548, 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 { 244, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              23,
              12,
              34,
              21,
              24,
              26,
              8,
              15,
              11,
              30,
              27,
              33,
              29,
              19,
              6,
              13,
              25,
              4,
              10,
              28,
              22,
              5,
              17,
              14,
              18,
              16,
              20,
              3,
              31,
              32,
              2,
              7,
              9
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.08",
          "10 0.04",
          "11 0.23",
          "12 0.03",
          "13 -0.15",
          "14 -0.15",
          "15 0.66",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.5",
          "4 -0.57",
          "5 -0.09",
          "6 0.14",
          "7 0.33",
          "8 0.06",
          "9 -0.18"
        }
      },
      {
        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 { 5, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 3 15 anion",
          "5 1 4 7 10 11 rings",
          "6 10 11 13 14 18 19 rings",
          "6 12 16 17 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 1
    }
  }
}