PC-Compounds ::= {
  {
    id {
      id cid 60604934
    },
    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,
        62,
        63,
        64,
        65,
        66,
        67
      },
      element {
        s,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        25,
        27,
        22,
        30,
        33,
        31,
        34,
        8,
        9,
        14,
        21,
        22,
        55,
        24,
        25,
        10,
        35,
        36,
        11,
        37,
        38,
        12,
        39,
        40,
        13,
        41,
        42,
        13,
        43,
        44,
        45,
        46,
        15,
        47,
        48,
        16,
        17,
        18,
        49,
        19,
        50,
        20,
        21,
        20,
        51,
        52,
        53,
        54,
        23,
        24,
        56,
        57,
        27,
        26,
        28,
        29,
        58,
        30,
        59,
        32,
        60,
        31,
        32,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { -17326, 10, -4 },
              { 27552, 10, -4 },
              { -40409, 10, -4 },
              { -59284, 10, -4 },
              { 15421, 10, -4 },
              { 37778, 10, -4 },
              { -4855, 10, -4 },
              { 7906, 10, -4 },
              { 9155, 10, -4 },
              { -6258, 10, -4 },
              { -2612, 10, -4 },
              { -16134, 10, -4 },
              { -16121, 10, -4 },
              { 29048, 10, -4 },
              { 3747, 10, -3 },
              { 39498, 10, -4 },
              { 43246, 10, -4 },
              { 47301, 10, -4 },
              { 51046, 10, -4 },
              { 53074, 10, -4 },
              { 49473, 10, -4 },
              { 27828, 10, -4 },
              { 16999, 10, -4 },
              { 3455, 10, -4 },
              { -16082, 10, -4 },
              { -27216, 10, -4 },
              { -1568, 10, -4 },
              { -28501, 10, -4 },
              { -36688, 10, -4 },
              { -39259, 10, -4 },
              { -48732, 10, -4 },
              { -47447, 10, -4 },
              { -30303, 10, -4 },
              { -57456, 10, -4 },
              { 13193, 10, -4 },
              { 746, 10, -3 },
              { 6325, 10, -4 },
              { 16446, 10, -4 },
              { -9746, 10, -4 },
              { -6132, 10, -4 },
              { -375, 10, -4 },
              { -3598, 10, -4 },
              { -26264, 10, -4 },
              { -1426, 10, -3 },
              { -20778, 10, -4 },
              { -22698, 10, -4 },
              { 2895, 10, -3 },
              { 34242, 10, -4 },
              { 35139, 10, -4 },
              { 41741, 10, -4 },
              { 55535, 10, -4 },
              { 5916, 10, -3 },
              { 51992, 10, -4 },
              { 57854, 10, -4 },
              { 37145, 10, -4 },
              { 1618, 10, -3 },
              { 20072, 10, -4 },
              { 3088, 10, -4 },
              { -20907, 10, -4 },
              { -36131, 10, -4 },
              { -54762, 10, -4 },
              { -3279, 10, -3 },
              { -20455, 10, -4 },
              { -30282, 10, -4 },
              { -66851, 10, -4 },
              { -54897, 10, -4 },
              { -49639, 10, -4 }
            },
            y {
              { -34724, 10, -4 },
              { -22809, 10, -4 },
              { 6575, 10, -4 },
              { 11003, 10, -4 },
              { 22666, 10, -4 },
              { -23686, 10, -4 },
              { -23364, 10, -4 },
              { 2601, 10, -3 },
              { 27407, 10, -4 },
              { 20231, 10, -4 },
              { 18607, 10, -4 },
              { 27305, 10, -4 },
              { 22336, 10, -4 },
              { 28003, 10, -4 },
              { 19972, 10, -4 },
              { 6355, 10, -4 },
              { 26149, 10, -4 },
              { -1085, 10, -4 },
              { 1871, 10, -3 },
              { 5092, 10, -4 },
              { -15644, 10, -4 },
              { -26518, 10, -4 },
              { -35037, 10, -4 },
              { -33125, 10, -4 },
              { -23306, 10, -4 },
              { -14447, 10, -4 },
              { -40321, 10, -4 },
              { -8112, 10, -4 },
              { -12225, 10, -4 },
              { 447, 10, -4 },
              { 2669, 10, -4 },
              { -3668, 10, -4 },
              { 3768, 10, -4 },
              { 24766, 10, -4 },
              { 21987, 10, -4 },
              { 36894, 10, -4 },
              { 37991, 10, -4 },
              { 26614, 10, -4 },
              { 21558, 10, -4 },
              { 9436, 10, -4 },
              { 8101, 10, -4 },
              { 19003, 10, -4 },
              { 26004, 10, -4 },
              { 38114, 10, -4 },
              { 30074, 10, -4 },
              { 13595, 10, -4 },
              { 38653, 10, -4 },
              { 27436, 10, -4 },
              { 1646, 10, -4 },
              { 36746, 10, -4 },
              { 23518, 10, -4 },
              { -582, 10, -4 },
              { -174, 10, -2 },
              { -1944, 10, -3 },
              { -27124, 10, -4 },
              { -32764, 10, -4 },
              { -45528, 10, -4 },
              { -48333, 10, -4 },
              { -10173, 10, -4 },
              { -16608, 10, -4 },
              { -193, 10, -3 },
              { 9489, 10, -4 },
              { 7224, 10, -4 },
              { -6802, 10, -4 },
              { 3002, 10, -3 },
              { 25909, 10, -4 },
              { 29185, 10, -4 }
            },
            z {
              { -16178, 10, -4 },
              { -13482, 10, -4 },
              { 25866, 10, -4 },
              { 5947, 10, -4 },
              { -11122, 10, -4 },
              { 7315, 10, -4 },
              { 341, 10, -3 },
              { 1035, 10, -4 },
              { -23537, 10, -4 },
              { 1849, 10, -4 },
              { -27742, 10, -4 },
              { -7341, 10, -4 },
              { -21736, 10, -4 },
              { -10038, 10, -4 },
              { -485, 10, -4 },
              { -2727, 10, -4 },
              { 10608, 10, -4 },
              { 6124, 10, -4 },
              { 19461, 10, -4 },
              { 17218, 10, -4 },
              { 3733, 10, -4 },
              { -1775, 10, -4 },
              { 4563, 10, -4 },
              { -1734, 10, -4 },
              { -3427, 10, -4 },
              { -973, 10, -4 },
              { -12373, 10, -4 },
              { 11387, 10, -4 },
              { -10967, 10, -4 },
              { 13754, 10, -4 },
              { 376, 10, -3 },
              { -86, 10, -2 },
              { 35533, 10, -4 },
              { 2675, 10, -4 },
              { 9764, 10, -4 },
              { 2451, 10, -4 },
              { -22951, 10, -4 },
              { -3171, 10, -3 },
              { 1217, 10, -3 },
              { -12, 10, -4 },
              { -25439, 10, -4 },
              { -38669, 10, -4 },
              { -3354, 10, -4 },
              { -7183, 10, -4 },
              { -27974, 10, -4 },
              { -22532, 10, -4 },
              { -7354, 10, -4 },
              { -19706, 10, -4 },
              { -11489, 10, -4 },
              { 12488, 10, -4 },
              { 28104, 10, -4 },
              { 24209, 10, -4 },
              { -6795, 10, -4 },
              { 9685, 10, -4 },
              { 16851, 10, -4 },
              { 15263, 10, -4 },
              { 3704, 10, -4 },
              { -17937, 10, -4 },
              { 18858, 10, -4 },
              { -20883, 10, -4 },
              { -16446, 10, -4 },
              { 44533, 10, -4 },
              { 32211, 10, -4 },
              { 38405, 10, -4 },
              { 4591, 10, -4 },
              { -7908, 10, -4 },
              { 8933, 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 "039CC20600000001"
              },
              {
                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 { 921974, 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 { 50752, 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 {
                  "10439779 11 18054211401049952490",
                  "11513181 2 18060423512334139142",
                  "12422481 6 18187650176211396745",
                  "12633257 1 18339642355893554308",
                  "13122387 1 17328852211359361230",
                  "14279260 333 16806703137554225544",
                  "14725015 67 17971467399423690371",
                  "14840074 17 18333735736210170244",
                  "15001296 14 18337383941545091368",
                  "16112460 7 18267580398480408232",
                  "16120349 306 18341889735895579395",
                  "161222 619 16826440212348103777",
                  "20511986 3 17917418835428730353",
                  "20764821 26 18263624260921820342",
                  "21796203 349 17896907502253930360",
                  "21857420 4 13500176672454655980",
                  "245318 6 18339655523820126415",
                  "25265897 201 17486803979786716966",
                  "338550 245 18335421266187691940",
                  "4112364 45 17628096516242053441",
                  "463206 1 18338229496230963448",
                  "550186 83 17603853508281897984"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 671, 10, 0 },
                  { 1195, 10, -2 },
                  { 531, 10, -2 },
                  { 24, 10, -1 },
                  { 4, 10, -1 },
                  { 33, 10, -1 },
                  { -7, 10, -1 },
                  { -477, 10, -2 },
                  { -636, 10, -2 },
                  { 168, 10, -2 },
                  { 232, 10, -2 },
                  { -135, 10, -2 },
                  { -135, 10, -2 },
                  { -57, 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 { 1408764, 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 { 3797, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              47,
              2,
              95,
              15,
              113,
              28,
              54,
              36,
              45,
              33,
              26,
              60,
              92,
              111,
              20,
              66,
              68,
              65,
              6,
              37,
              82,
              120,
              81,
              98,
              108,
              58,
              55,
              52,
              46,
              29,
              89,
              109,
              44,
              79,
              70,
              77,
              31,
              12,
              9,
              24,
              100,
              17,
              71,
              114,
              21,
              10,
              23,
              88,
              64,
              11,
              69,
              5,
              93,
              87,
              61,
              40,
              75,
              122,
              86,
              18,
              74,
              104,
              83,
              102,
              73,
              57,
              19,
              91,
              30,
              27,
              110,
              48,
              62,
              34,
              49,
              117,
              35,
              3,
              115,
              14,
              56,
              51,
              123,
              42,
              59,
              84,
              105,
              121,
              53,
              116,
              22,
              99,
              106,
              94,
              67,
              72,
              8,
              43,
              16,
              41,
              90,
              107,
              119,
              80,
              76,
              32,
              96,
              7,
              85,
              25,
              50,
              78,
              4,
              101,
              63,
              118,
              39,
              97,
              112,
              38,
              13,
              103
            }
          }
        }
      }
    },
    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 -0.08",
          "14 0.41",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.44",
          "22 0.57",
          "23 0.24",
          "24 0.05",
          "25 0.33",
          "26 0.05",
          "27 -0.11",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 0.08",
          "32 -0.15",
          "33 0.28",
          "34 0.28",
          "4 -0.36",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "55 0.37",
          "58 0.15",
          "59 0.15",
          "6 -0.73",
          "60 0.15",
          "61 0.15",
          "7 -0.57",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 114, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "1 7 acceptor",
          "5 1 7 24 25 27 rings",
          "6 15 16 17 18 19 20 rings",
          "6 26 28 29 30 31 32 rings",
          "7 5 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 2
    }
  }
}