PC-Compounds ::= {
  {
    id {
      id cid 69343392
    },
    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,
        41,
        42,
        43,
        44,
        45
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        12,
        43,
        14,
        16,
        8,
        14,
        15,
        9,
        16,
        32,
        7,
        9,
        24,
        25,
        13,
        26,
        27,
        10,
        17,
        28,
        29,
        12,
        18,
        12,
        14,
        16,
        19,
        30,
        31,
        22,
        33,
        34,
        20,
        35,
        21,
        36,
        37,
        38,
        39,
        21,
        40,
        41,
        23,
        42,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { -12865, 10, -4 },
              { 1137, 10, -3 },
              { -14631, 10, -4 },
              { 23052, 10, -4 },
              { -23324, 10, -4 },
              { -46504, 10, -4 },
              { -48382, 10, -4 },
              { 22855, 10, -4 },
              { -36283, 10, -4 },
              { 10701, 10, -4 },
              { -1367, 10, -4 },
              { -1625, 10, -4 },
              { -58912, 10, -4 },
              { 11526, 10, -4 },
              { 35755, 10, -4 },
              { -13722, 10, -4 },
              { 34547, 10, -4 },
              { 10537, 10, -4 },
              { -60568, 10, -4 },
              { 34209, 10, -4 },
              { 22201, 10, -4 },
              { 44029, 10, -4 },
              { 57399, 10, -4 },
              { -43273, 10, -4 },
              { -56068, 10, -4 },
              { -51485, 10, -4 },
              { -38984, 10, -4 },
              { -35313, 10, -4 },
              { -39427, 10, -4 },
              { -56032, 10, -4 },
              { -68546, 10, -4 },
              { -21344, 10, -4 },
              { 33862, 10, -4 },
              { 40709, 10, -4 },
              { 44215, 10, -4 },
              { 1313, 10, -4 },
              { -63727, 10, -4 },
              { -51181, 10, -4 },
              { -68155, 10, -4 },
              { 43326, 10, -4 },
              { 21876, 10, -4 },
              { 38938, 10, -4 },
              { -20189, 10, -4 },
              { 62879, 10, -4 },
              { 63065, 10, -4 }
            },
            y {
              { -13063, 10, -4 },
              { 27309, 10, -4 },
              { 24367, 10, -4 },
              { 7285, 10, -4 },
              { 12438, 10, -4 },
              { 11578, 10, -4 },
              { -2905, 10, -4 },
              { -6954, 10, -4 },
              { 18815, 10, -4 },
              { -13443, 10, -4 },
              { 7879, 10, -4 },
              { -5525, 10, -4 },
              { -10052, 10, -4 },
              { 15016, 10, -4 },
              { 13975, 10, -4 },
              { 15842, 10, -4 },
              { -14656, 10, -4 },
              { -27479, 10, -4 },
              { -24556, 10, -4 },
              { -28552, 10, -4 },
              { -34969, 10, -4 },
              { 14058, 10, -4 },
              { 13595, 10, -4 },
              { 11753, 10, -4 },
              { 16908, 10, -4 },
              { -3072, 10, -4 },
              { -8455, 10, -4 },
              { 29214, 10, -4 },
              { 18855, 10, -4 },
              { -9727, 10, -4 },
              { -4902, 10, -4 },
              { 5232, 10, -4 },
              { 24378, 10, -4 },
              { 9295, 10, -4 },
              { -10282, 10, -4 },
              { -3286, 10, -3 },
              { -25245, 10, -4 },
              { -30073, 10, -4 },
              { -29469, 10, -4 },
              { -34331, 10, -4 },
              { -45784, 10, -4 },
              { 14975, 10, -4 },
              { -7025, 10, -4 },
              { 13898, 10, -4 },
              { 12904, 10, -4 }
            },
            z {
              { 4644, 10, -4 },
              { -3023, 10, -4 },
              { 10977, 10, -4 },
              { -3466, 10, -4 },
              { -7073, 10, -4 },
              { 999, 10, -4 },
              { -3517, 10, -4 },
              { -2293, 10, -4 },
              { -7684, 10, -4 },
              { 39, 10, -3 },
              { 78, 10, -3 },
              { 1954, 10, -4 },
              { 4949, 10, -4 },
              { -2058, 10, -4 },
              { -6233, 10, -4 },
              { 2228, 10, -4 },
              { -3755, 10, -4 },
              { 1547, 10, -4 },
              { 704, 10, -4 },
              { -2579, 10, -4 },
              { 75, 10, -4 },
              { 6189, 10, -4 },
              { 6245, 10, -4 },
              { 1148, 10, -3 },
              { 454, 10, -4 },
              { -1404, 10, -3 },
              { -2906, 10, -4 },
              { -4383, 10, -4 },
              { -18173, 10, -4 },
              { 15522, 10, -4 },
              { 4045, 10, -4 },
              { -1396, 10, -3 },
              { -9109, 10, -4 },
              { -14812, 10, -4 },
              { -5997, 10, -4 },
              { 3617, 10, -4 },
              { -9754, 10, -4 },
              { 1832, 10, -4 },
              { 6876, 10, -4 },
              { -3775, 10, -4 },
              { 993, 10, -4 },
              { 15759, 10, -4 },
              { 6675, 10, -4 },
              { 15598, 10, -4 },
              { -2975, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042218A000000005"
              },
              {
                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 { 505596, 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 {
                  "10835480 77 18336818703023681845",
                  "108634 29 18040726895647053443",
                  "10967382 1 18337956671671808318",
                  "11135609 12 17750815388302627819",
                  "11578080 2 16770973612964798843",
                  "11680986 33 18335712602408969786",
                  "11963148 33 18262792003402922955",
                  "12293681 25 17823440273831057179",
                  "12403259 226 17975411313799993350",
                  "12596602 18 17346328128354572443",
                  "12969540 37 18118964681114484494",
                  "13140716 1 17689724481827022610",
                  "14790565 3 18122068872880171908",
                  "15196674 1 18410293580170223437",
                  "15537594 2 18130785707292831055",
                  "16945 1 18121792883293447350",
                  "17492 89 18339642214033409591",
                  "20028762 73 18198906005488425039",
                  "20775438 99 17395532187966771269",
                  "21197605 99 18339363096724738482",
                  "221490 88 18335988567122169487",
                  "22149856 69 18339379521517747619",
                  "22182313 1 18337691766568480562",
                  "22393880 68 17823412687514239223",
                  "2334 1 18409739478034145646",
                  "23379529 103 18054515703499195431",
                  "23559900 14 18123180199915181610",
                  "23566358 2 18408881815566544751",
                  "23569917 315 18410299121037621350",
                  "23598288 3 17702381754780718525",
                  "2748010 2 18336845129867198374",
                  "33824 294 18410009901959692412",
                  "350125 39 18411419475908959074",
                  "4340502 62 18341891913786960820",
                  "474229 33 18336543914740734345",
                  "5104073 3 18339924805827744161",
                  "59755656 215 18410299129368573574",
                  "7364860 26 18268989779197486890",
                  "9709674 26 18260555515500153227"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44576, 10, -2 },
                  { 1194, 10, -2 },
                  { 374, 10, -2 },
                  { 79, 10, -2 },
                  { 1297, 10, -2 },
                  { 214, 10, -2 },
                  { 2, 10, -2 },
                  { 154, 10, -2 },
                  { 89, 10, -2 },
                  { -147, 10, -2 },
                  { 4, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -1 },
                  { 72, 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 { 929066, 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 { 2518, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              110,
              94,
              54,
              76,
              100,
              52,
              75,
              107,
              16,
              111,
              95,
              8,
              41,
              96,
              18,
              38,
              69,
              85,
              114,
              4,
              61,
              49,
              32,
              77,
              108,
              45,
              87,
              71,
              33,
              84,
              83,
              101,
              30,
              73,
              24,
              21,
              44,
              19,
              99,
              103,
              97,
              78,
              112,
              36,
              62,
              55,
              25,
              82,
              28,
              113,
              64,
              34,
              6,
              109,
              89,
              72,
              37,
              102,
              63,
              56,
              29,
              12,
              58,
              50,
              66,
              59,
              106,
              60,
              23,
              42,
              31,
              98,
              93,
              39,
              70,
              1,
              104,
              80,
              68,
              92,
              11,
              65,
              57,
              15,
              48,
              105,
              40,
              7,
              26,
              47,
              43,
              86,
              67,
              90,
              74,
              79,
              3,
              88,
              9,
              46,
              13,
              10,
              35,
              27,
              2,
              81,
              14,
              91,
              53,
              17,
              22,
              20,
              51
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.53",
          "10 0.03",
          "11 0.03",
          "12 0.05",
          "14 0.62",
          "15 0.44",
          "16 0.62",
          "17 -0.15",
          "18 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.29",
          "23 -0.3",
          "3 -0.57",
          "32 0.37",
          "35 0.15",
          "36 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.45",
          "44 0.15",
          "45 0.15",
          "5 -0.73",
          "8 0.12",
          "9 0.3"
        }
      },
      {
        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 { 8, 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 19 hydrophobe",
          "1 2 acceptor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 5 donor",
          "6 4 8 10 11 12 14 rings",
          "6 8 10 17 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}