PC-Compounds ::= {
  {
    id {
      id cid 59729291
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33
      },
      aid2 {
        14,
        15,
        16,
        10,
        11,
        14,
        12,
        13,
        15,
        20,
        21,
        43,
        19,
        28,
        22,
        28,
        31,
        33,
        12,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        40,
        41,
        16,
        18,
        17,
        19,
        21,
        23,
        24,
        20,
        22,
        42,
        25,
        26,
        44,
        27,
        45,
        30,
        31,
        29,
        46,
        29,
        47,
        48,
        49,
        32,
        50,
        51,
        33,
        52,
        53
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 1841, 10, -4 },
              { 52274, 10, -4 },
              { -809, 10, -4 },
              { 16573, 10, -4 },
              { 32895, 10, -4 },
              { -32176, 10, -4 },
              { -13043, 10, -4 },
              { -30206, 10, -4 },
              { -56405, 10, -4 },
              { 25809, 10, -4 },
              { 20568, 10, -4 },
              { 28724, 10, -4 },
              { 23451, 10, -4 },
              { 5395, 10, -4 },
              { 44673, 10, -4 },
              { -3403, 10, -4 },
              { -14533, 10, -4 },
              { 4855, 10, -3 },
              { -18409, 10, -4 },
              { -29422, 10, -4 },
              { -23208, 10, -4 },
              { -35367, 10, -4 },
              { 56615, 10, -4 },
              { 44177, 10, -4 },
              { -46747, 10, -4 },
              { 60309, 10, -4 },
              { 47871, 10, -4 },
              { -19505, 10, -4 },
              { 55936, 10, -4 },
              { -5878, 10, -3 },
              { -46082, 10, -4 },
              { -69627, 10, -4 },
              { -67938, 10, -4 },
              { 21763, 10, -4 },
              { 35031, 10, -4 },
              { 29634, 10, -4 },
              { 13025, 10, -4 },
              { 19688, 10, -4 },
              { 36366, 10, -4 },
              { 2714, 10, -3 },
              { 14254, 10, -4 },
              { -23844, 10, -4 },
              { -39648, 10, -4 },
              { 6007, 10, -3 },
              { 37887, 10, -4 },
              { 66587, 10, -4 },
              { 44465, 10, -4 },
              { -15591, 10, -4 },
              { 58811, 10, -4 },
              { -59933, 10, -4 },
              { -3698, 10, -3 },
              { -79107, 10, -4 },
              { -76093, 10, -4 }
            },
            y {
              { 41083, 10, -4 },
              { -3278, 10, -4 },
              { 35015, 10, -4 },
              { 23755, 10, -4 },
              { 2431, 10, -4 },
              { 6909, 10, -4 },
              { 11515, 10, -4 },
              { -4799, 10, -4 },
              { -34643, 10, -4 },
              { 25837, 10, -4 },
              { 13336, 10, -4 },
              { 12688, 10, -4 },
              { 221, 10, -4 },
              { 31857, 10, -4 },
              { -4725, 10, -4 },
              { 29026, 10, -4 },
              { 19383, 10, -4 },
              { -14838, 10, -4 },
              { 11849, 10, -4 },
              { 4149, 10, -4 },
              { 16132, 10, -4 },
              { -4285, 10, -4 },
              { -11285, 10, -4 },
              { -28007, 10, -4 },
              { -12529, 10, -4 },
              { -20903, 10, -4 },
              { -37626, 10, -4 },
              { 3029, 10, -4 },
              { -34073, 10, -4 },
              { -692, 10, -3 },
              { -26319, 10, -4 },
              { -15157, 10, -4 },
              { -28829, 10, -4 },
              { 33165, 10, -4 },
              { 30002, 10, -4 },
              { 16963, 10, -4 },
              { 11696, 10, -4 },
              { 8957, 10, -4 },
              { 14215, 10, -4 },
              { -7179, 10, -4 },
              { -3779, 10, -4 },
              { 1952, 10, -3 },
              { 278, 10, -3 },
              { -1049, 10, -4 },
              { -30882, 10, -4 },
              { -18137, 10, -4 },
              { -47881, 10, -4 },
              { 2389, 10, -4 },
              { -41562, 10, -4 },
              { 3842, 10, -4 },
              { -31342, 10, -4 },
              { -11006, 10, -4 },
              { -35685, 10, -4 }
            },
            z {
              { 6683, 10, -4 },
              { 21305, 10, -4 },
              { -22434, 10, -4 },
              { 784, 10, -4 },
              { 9539, 10, -4 },
              { -16294, 10, -4 },
              { 12922, 10, -4 },
              { 18544, 10, -4 },
              { 1639, 10, -4 },
              { 11946, 10, -4 },
              { -8769, 10, -4 },
              { 19117, 10, -4 },
              { -1511, 10, -4 },
              { -532, 10, -4 },
              { 11745, 10, -4 },
              { -12105, 10, -4 },
              { -10871, 10, -4 },
              { 184, 10, -3 },
              { 476, 10, -4 },
              { -3147, 10, -4 },
              { -21073, 10, -4 },
              { 6073, 10, -4 },
              { -8971, 10, -4 },
              { 3249, 10, -4 },
              { 3106, 10, -4 },
              { -18375, 10, -4 },
              { -6154, 10, -4 },
              { 21173, 10, -4 },
              { -16966, 10, -4 },
              { -1028, 10, -4 },
              { 4272, 10, -4 },
              { -3829, 10, -4 },
              { -2354, 10, -4 },
              { 19, 10, -1 },
              { 772, 10, -3 },
              { -13762, 10, -4 },
              { -16487, 10, -4 },
              { 24086, 10, -4 },
              { 26801, 10, -4 },
              { -8638, 10, -4 },
              { 2926, 10, -4 },
              { -31322, 10, -4 },
              { -21705, 10, -4 },
              { -10166, 10, -4 },
              { 11634, 10, -4 },
              { -26795, 10, -4 },
              { -5059, 10, -4 },
              { 31267, 10, -4 },
              { -24288, 10, -4 },
              { -206, 10, -3 },
              { 7425, 10, -4 },
              { -7051, 10, -4 },
              { -4411, 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 "038F658B00000002"
              },
              {
                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 { 811721, 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 { 66091, 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 {
                  "10904742 38 8069444986400575726",
                  "10928967 22 18261960631004510810",
                  "10981352 41 18272643571499558750",
                  "117089 54 18340779173354601598",
                  "11828422 8 12180700524313277196",
                  "12107183 9 18270132227750946009",
                  "12342043 65 17987799597473638350",
                  "12422481 6 14620802561141327722",
                  "12623949 98 18272374187414448822",
                  "131258 38 17344893338299363350",
                  "13383661 66 18412548691098492714",
                  "13533116 47 18131069389191583355",
                  "1361 87 17982454789767656286",
                  "13631057 29 18262524685286194278",
                  "13782708 43 18341609313397196903",
                  "14068700 675 18040994025358817236",
                  "14251740 57 18341049713254178002",
                  "14251764 30 18342183220001899502",
                  "14556957 393 15285347384732600487",
                  "14739800 52 10087102733988613799",
                  "14950920 106 17131833127748946994",
                  "15320291 9 17688314898883016834",
                  "15475509 35 17771904111222694835",
                  "15475509 8 17967245395997511173",
                  "15510800 12 18340191995928142754",
                  "15530120 55 17534370872056342038",
                  "20775438 99 17611456824261382075",
                  "20775530 9 18342165674691425174",
                  "22849339 104 17899969444056925892",
                  "23559900 14 16951126317328538509",
                  "3886686 26 16983243897952583739",
                  "4017518 198 17469901338157913436",
                  "404807 14 18268153067791813891",
                  "437795 70 18113901542011493211",
                  "437815 12 18409449180883522013",
                  "4394409 98 16026753259605210550",
                  "474113 269 17632569484230857063",
                  "484985 159 18123475972980503849",
                  "5309563 4 18412545379556920102",
                  "56633871 153 18202558501643504255",
                  "57816373 69 18060419144536690263",
                  "613672 6 18268122332741800348",
                  "6201320 221 17700394057165588567",
                  "7288768 16 10952044542119747829",
                  "7970288 3 18413112753279437030",
                  "86090 222 18411131450954609810",
                  "9555976 147 17346333609176246339",
                  "9831232 110 18408317804972875215",
                  "9849439 229 10663814195832307874",
                  "9980921 177 17987816150604203769"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63163, 10, -2 },
                  { 1652, 10, -2 },
                  { 495, 10, -2 },
                  { 193, 10, -2 },
                  { 513, 10, -2 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -2339, 10, -2 },
                  { 164, 10, -2 },
                  { -152, 10, -2 },
                  { 149, 10, -2 },
                  { -123, 10, -2 },
                  { 77, 10, -2 },
                  { 279, 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 { 1402246, 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 { 331, 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 {
              2,
              25,
              102,
              47,
              135,
              35,
              22,
              86,
              42,
              97,
              131,
              69,
              26,
              68,
              15,
              8,
              119,
              126,
              55,
              39,
              81,
              64,
              56,
              27,
              107,
              144,
              43,
              113,
              103,
              83,
              141,
              21,
              63,
              36,
              122,
              134,
              75,
              76,
              90,
              105,
              73,
              124,
              115,
              136,
              71,
              117,
              54,
              48,
              46,
              58,
              116,
              40,
              61,
              11,
              142,
              50,
              49,
              59,
              28,
              109,
              85,
              129,
              112,
              3,
              19,
              88,
              104,
              32,
              89,
              80,
              10,
              23,
              24,
              93,
              133,
              53,
              51,
              94,
              106,
              91,
              34,
              57,
              18,
              84,
              33,
              44,
              14,
              31,
              98,
              77,
              78,
              67,
              52,
              139,
              82,
              114,
              137,
              13,
              87,
              143,
              120,
              99,
              1,
              95,
              16,
              125,
              62,
              111,
              132,
              60,
              41,
              108,
              17,
              118,
              38,
              121,
              65,
              100,
              5,
              127,
              74,
              72,
              12,
              96,
              37,
              6,
              29,
              92,
              66,
              138,
              70,
              130,
              140,
              128,
              101,
              20,
              4,
              30,
              7,
              79,
              9,
              45,
              110,
              123
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.57",
          "10 0.3",
          "11 0.3",
          "12 0.3",
          "13 0.3",
          "14 0.63",
          "15 0.54",
          "16 0.66",
          "17 -0.09",
          "18 0.09",
          "19 0.26",
          "2 -0.57",
          "20 -0.15",
          "21 -0.3",
          "22 0.31",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.47",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.16",
          "32 -0.15",
          "33 0.16",
          "4 -0.66",
          "42 0.15",
          "43 0.27",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 0.03",
          "7 -0.57",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 7 8 28 cation",
          "5 6 17 19 20 21 rings",
          "6 18 23 24 26 27 29 rings",
          "6 4 5 10 11 12 13 rings",
          "6 7 8 19 20 22 28 rings",
          "6 9 25 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 5
    }
  }
}