PC-Compounds ::= {
  {
    id {
      id cid 60194059
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        30,
        30,
        30
      },
      aid2 {
        3,
        4,
        7,
        27,
        24,
        58,
        29,
        30,
        15,
        16,
        17,
        12,
        20,
        21,
        23,
        49,
        10,
        11,
        12,
        14,
        15,
        31,
        32,
        16,
        33,
        34,
        35,
        36,
        17,
        18,
        19,
        37,
        21,
        22,
        38,
        39,
        40,
        41,
        42,
        43,
        19,
        44,
        45,
        46,
        47,
        21,
        24,
        48,
        23,
        25,
        26,
        50,
        51,
        28,
        52,
        29,
        53,
        54,
        55,
        56,
        29,
        57,
        59,
        60,
        61
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 7,
        top 24,
        bottom 21,
        below 48,
        parity counterclockwise,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 13242, 10, -4 },
              { -11967, 10, -4 },
              { 4887, 10, -4 },
              { 26566, 10, -4 },
              { -5402, 10, -3 },
              { 30318, 10, -4 },
              { 4403, 10, -4 },
              { -29335, 10, -4 },
              { 6164, 10, -4 },
              { 12038, 10, -4 },
              { 10961, 10, -4 },
              { 11334, 10, -4 },
              { 48357, 10, -4 },
              { -9027, 10, -4 },
              { 27119, 10, -4 },
              { 26039, 10, -4 },
              { 44636, 10, -4 },
              { 62706, 10, -4 },
              { 56344, 10, -4 },
              { -10383, 10, -4 },
              { -16004, 10, -4 },
              { -18801, 10, -4 },
              { -31365, 10, -4 },
              { -17489, 10, -4 },
              { -18366, 10, -4 },
              { -4335, 10, -3 },
              { 14142, 10, -4 },
              { -30268, 10, -4 },
              { -42571, 10, -4 },
              { -6631, 10, -3 },
              { 7224, 10, -4 },
              { 9955, 10, -4 },
              { 8216, 10, -4 },
              { 5764, 10, -4 },
              { 22144, 10, -4 },
              { 9341, 10, -4 },
              { 40982, 10, -4 },
              { 32618, 10, -4 },
              { 30065, 10, -4 },
              { 28193, 10, -4 },
              { 31593, 10, -4 },
              { 47113, 10, -4 },
              { 50692, 10, -4 },
              { 70088, 10, -4 },
              { 64748, 10, -4 },
              { 54067, 10, -4 },
              { 59506, 10, -4 },
              { -11805, 10, -4 },
              { -36715, 10, -4 },
              { -16721, 10, -4 },
              { -28241, 10, -4 },
              { -8944, 10, -4 },
              { -52604, 10, -4 },
              { 19106, 10, -4 },
              { 4142, 10, -4 },
              { 20156, 10, -4 },
              { -29799, 10, -4 },
              { -16602, 10, -4 },
              { -7436, 10, -3 },
              { -6804, 10, -3 },
              { -66929, 10, -4 }
            },
            y {
              { 4027, 10, -3 },
              { 33313, 10, -4 },
              { 50865, 10, -4 },
              { 37881, 10, -4 },
              { -32346, 10, -4 },
              { -15576, 10, -4 },
              { 25507, 10, -4 },
              { 9458, 10, -4 },
              { 205, 10, -4 },
              { -11043, 10, -4 },
              { -2016, 10, -4 },
              { 13889, 10, -4 },
              { -31701, 10, -4 },
              { 474, 10, -4 },
              { -12987, 10, -4 },
              { -4477, 10, -4 },
              { -18087, 10, -4 },
              { -36046, 10, -4 },
              { -33006, 10, -4 },
              { 2625, 10, -3 },
              { 12368, 10, -4 },
              { -995, 10, -3 },
              { -4007, 10, -4 },
              { 35474, 10, -4 },
              { -23852, 10, -4 },
              { -11234, 10, -4 },
              { 41933, 10, -4 },
              { -31209, 10, -4 },
              { -24977, 10, -4 },
              { -25373, 10, -4 },
              { -20629, 10, -4 },
              { -902, 10, -3 },
              { 6522, 10, -4 },
              { -10693, 10, -4 },
              { 14745, 10, -4 },
              { 14406, 10, -4 },
              { -39299, 10, -4 },
              { -4296, 10, -4 },
              { -21537, 10, -4 },
              { -6892, 10, -4 },
              { 4692, 10, -4 },
              { -17961, 10, -4 },
              { -10192, 10, -4 },
              { -29069, 10, -4 },
              { -46422, 10, -4 },
              { -41335, 10, -4 },
              { -24024, 10, -4 },
              { 29871, 10, -4 },
              { 16234, 10, -4 },
              { 46018, 10, -4 },
              { 33457, 10, -4 },
              { -28994, 10, -4 },
              { -5778, 10, -4 },
              { 51456, 10, -4 },
              { 42225, 10, -4 },
              { 3391, 10, -3 },
              { -41905, 10, -4 },
              { 39241, 10, -4 },
              { -32761, 10, -4 },
              { -17996, 10, -4 },
              { -20966, 10, -4 }
            },
            z {
              { 1545, 10, -4 },
              { -18694, 10, -4 },
              { -3574, 10, -4 },
              { -3458, 10, -4 },
              { -965, 10, -4 },
              { -5365, 10, -4 },
              { 718, 10, -4 },
              { 4293, 10, -4 },
              { 175, 10, -3 },
              { 10662, 10, -4 },
              { -12812, 10, -4 },
              { 7372, 10, -4 },
              { -2081, 10, -4 },
              { 2178, 10, -4 },
              { 8723, 10, -4 },
              { -13958, 10, -4 },
              { -6991, 10, -4 },
              { -2691, 10, -4 },
              { 10556, 10, -4 },
              { 4073, 10, -4 },
              { 3423, 10, -4 },
              { 851, 10, -4 },
              { 2419, 10, -4 },
              { -5851, 10, -4 },
              { -1616, 10, -4 },
              { 1927, 10, -4 },
              { 1917, 10, -3 },
              { -218, 10, -3 },
              { -382, 10, -4 },
              { 957, 10, -4 },
              { 8509, 10, -4 },
              { 2125, 10, -3 },
              { -19139, 10, -4 },
              { -17113, 10, -4 },
              { 6011, 10, -4 },
              { 18161, 10, -4 },
              { -4408, 10, -4 },
              { 12535, 10, -4 },
              { 14922, 10, -4 },
              { -24443, 10, -4 },
              { -11634, 10, -4 },
              { -17688, 10, -4 },
              { -2345, 10, -4 },
              { -6449, 10, -4 },
              { -5033, 10, -4 },
              { 17097, 10, -4 },
              { 15714, 10, -4 },
              { 14311, 10, -4 },
              { 5621, 10, -4 },
              { -3126, 10, -4 },
              { -6393, 10, -4 },
              { -3234, 10, -4 },
              { 3294, 10, -4 },
              { 21244, 10, -4 },
              { 23488, 10, -4 },
              { 23449, 10, -4 },
              { -4076, 10, -4 },
              { -24852, 10, -4 },
              { 232, 10, -4 },
              { -6953, 10, -4 },
              { 10966, 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 "03967D0B00000001"
              },
              {
                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 { 829179, 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 { 6109, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10411042 1 18410856551219348707",
                  "10622 236 17485629770642312159",
                  "1100329 8 18341340985621509985",
                  "11056379 131 18051985718964640070",
                  "11135609 149 18195504091180080687",
                  "11578080 2 17750774688501902421",
                  "11963148 33 17335335421665508679",
                  "12107183 9 18271262551494851859",
                  "12160290 23 17686940165496392934",
                  "12342043 65 17058385674190052206",
                  "12403259 226 18410290306856530645",
                  "12788726 201 18191889846093682710",
                  "13140716 1 18271245993821230632",
                  "138480 1 14735639549691862227",
                  "13911987 19 17541650621915162445",
                  "13955234 65 18054232308365381875",
                  "14068700 675 18261395495245051134",
                  "14347332 77 18334858260321028990",
                  "14394314 77 18338238154627083002",
                  "14508225 48 18339631274877800823",
                  "14790565 3 16537641363204996490",
                  "14844126 61 18119816802704580418",
                  "14863182 85 17689159332439200741",
                  "14866123 147 18268717113193731331",
                  "15042514 8 18268433425580999042",
                  "15324884 4 17914020185000066936",
                  "15876981 60 18190470363749557038",
                  "15927050 60 17620759813539976015",
                  "15968369 26 17683801394986383199",
                  "16087824 20 18049724019631405257",
                  "17492 89 18267866275862180035",
                  "20028762 73 17406552988169611182",
                  "20600515 1 17915755179619986016",
                  "20775438 99 17834912629990252837",
                  "21049683 271 18265624349845219572",
                  "21703447 108 18410282611140741698",
                  "21796203 349 17977988753317965594",
                  "22956985 138 18338792429310659296",
                  "23366157 5 18193002744532821845",
                  "23559900 14 18341322388291558507",
                  "255183 313 17838916840690088313",
                  "255183 451 18341897428108712111",
                  "32027 91 18338231678497362779",
                  "3504750 166 17611737913329495282",
                  "4409770 3 17975412421585382437",
                  "463206 1 18335144210437813331",
                  "484989 97 18189332382311447557",
                  "59755656 215 17979642552403345677",
                  "6058803 2 17913780676692455371",
                  "6138700 20 18051138291747158980",
                  "6673363 416 18341346518403888190",
                  "6679774 75 17759503853797524448",
                  "6700243 42 17771377217545935398",
                  "70251023 43 18408325509906632867",
                  "77188 2 18411419518526173276",
                  "7970288 3 18410855468956817907",
                  "9981440 41 17328307939833848320"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58282, 10, -2 },
                  { 1091, 10, -2 },
                  { 702, 10, -2 },
                  { 114, 10, -2 },
                  { 31, 10, -1 },
                  { 753, 10, -2 },
                  { -3, 10, -2 },
                  { -2072, 10, -2 },
                  { 22, 10, -2 },
                  { 146, 10, -2 },
                  { 2, 10, -1 },
                  { 7, 10, -1 },
                  { 69, 10, -2 },
                  { 34, 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 { 1240219, 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 { 329, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              12,
              3,
              13,
              14,
              11,
              10,
              9,
              18,
              8,
              16,
              4,
              5,
              15,
              17,
              7,
              6,
              2
            }
          }
        }
      }
    },
    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 {
          "37",
          "1 1.33",
          "12 0.36",
          "13 -0.19",
          "14 -0.18",
          "15 0.27",
          "16 0.27",
          "17 0.37",
          "18 -0.2",
          "19 -0.2",
          "2 -0.68",
          "20 0.54",
          "21 -0.33",
          "23 -0.15",
          "24 0.28",
          "25 -0.15",
          "26 -0.15",
          "27 0.11",
          "28 -0.15",
          "29 0.08",
          "3 -0.65",
          "30 0.28",
          "37 0.1",
          "4 -0.65",
          "44 0.1",
          "45 0.1",
          "46 0.1",
          "47 0.1",
          "49 0.27",
          "5 -0.36",
          "52 0.15",
          "53 0.15",
          "57 0.15",
          "58 0.4",
          "6 -0.81",
          "7 -0.85",
          "8 0.03",
          "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 { 72, 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 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 8 cation",
          "1 8 donor",
          "5 8 14 21 22 23 rings",
          "6 22 23 25 26 28 29 rings",
          "6 6 9 10 11 15 16 rings",
          "6 7 9 12 14 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}