PC-Compounds ::= {
  {
    id {
      id cid 59507699
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        n,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        27,
        28,
        28,
        29,
        30,
        30,
        32
      },
      aid2 {
        25,
        26,
        22,
        23,
        20,
        21,
        24,
        19,
        26,
        26,
        27,
        58,
        24,
        27,
        24,
        28,
        31,
        33,
        32,
        33,
        31,
        61,
        62,
        33,
        63,
        64,
        13,
        14,
        15,
        34,
        16,
        35,
        36,
        17,
        37,
        38,
        18,
        39,
        40,
        19,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        25,
        22,
        49,
        50,
        23,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        29,
        29,
        30,
        59,
        31,
        32,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 16007, 10, -4 },
              { -7389, 10, -3 },
              { -45939, 10, -4 },
              { 18588, 10, -4 },
              { -3451, 10, -4 },
              { -25084, 10, -4 },
              { -27465, 10, -4 },
              { -8432, 10, -4 },
              { 5661, 10, -4 },
              { -22987, 10, -4 },
              { 6044, 10, -4 },
              { 62053, 10, -4 },
              { 49389, 10, -4 },
              { 68346, 10, -4 },
              { 59565, 10, -4 },
              { 42815, 10, -4 },
              { 81556, 10, -4 },
              { 49744, 10, -4 },
              { 31112, 10, -4 },
              { -52645, 10, -4 },
              { -54391, 10, -4 },
              { -65764, 10, -4 },
              { -67423, 10, -4 },
              { -32187, 10, -4 },
              { 31708, 10, -4 },
              { 9853, 10, -4 },
              { -11859, 10, -4 },
              { -14168, 10, -4 },
              { -5788, 10, -4 },
              { -9075, 10, -4 },
              { -13193, 10, -4 },
              { 467, 10, -4 },
              { 835, 10, -4 },
              { 69262, 10, -4 },
              { 42062, 10, -4 },
              { 52132, 10, -4 },
              { 61332, 10, -4 },
              { 70181, 10, -4 },
              { 56013, 10, -4 },
              { 69087, 10, -4 },
              { 39159, 10, -4 },
              { 50154, 10, -4 },
              { 86058, 10, -4 },
              { 88639, 10, -4 },
              { 8017, 10, -3 },
              { 53203, 10, -4 },
              { 48651, 10, -4 },
              { 39824, 10, -4 },
              { -46569, 10, -4 },
              { -54607, 10, -4 },
              { -565, 10, -2 },
              { -49475, 10, -4 },
              { -71343, 10, -4 },
              { -6401, 10, -3 },
              { -65683, 10, -4 },
              { -74228, 10, -4 },
              { 40312, 10, -4 },
              { -9158, 10, -4 },
              { 4748, 10, -4 },
              { 4406, 10, -4 },
              { -23339, 10, -4 },
              { -25801, 10, -4 },
              { 13026, 10, -4 },
              { 2733, 10, -4 }
            },
            y {
              { 45941, 10, -4 },
              { 10753, 10, -4 },
              { 8222, 10, -4 },
              { 20221, 10, -4 },
              { 2809, 10, -3 },
              { 18181, 10, -4 },
              { -5793, 10, -4 },
              { -42184, 10, -4 },
              { -37097, 10, -4 },
              { -25781, 10, -4 },
              { -58347, 10, -4 },
              { 4166, 10, -4 },
              { 12951, 10, -4 },
              { 2456, 10, -4 },
              { -9222, 10, -4 },
              { 1634, 10, -3 },
              { -5103, 10, -4 },
              { -18595, 10, -4 },
              { 25692, 10, -4 },
              { 20028, 10, -4 },
              { -3686, 10, -4 },
              { 22488, 10, -4 },
              { 39, 10, -4 },
              { 6804, 10, -4 },
              { 39469, 10, -4 },
              { 29961, 10, -4 },
              { 16445, 10, -4 },
              { -6791, 10, -4 },
              { 4082, 10, -4 },
              { -2028, 10, -3 },
              { -29576, 10, -4 },
              { -24644, 10, -4 },
              { -45228, 10, -4 },
              { 9772, 10, -4 },
              { 8086, 10, -4 },
              { 22325, 10, -4 },
              { -2542, 10, -4 },
              { 12399, 10, -4 },
              { -7278, 10, -4 },
              { -14496, 10, -4 },
              { 7258, 10, -4 },
              { 2093, 10, -3 },
              { -478, 10, -3 },
              { -645, 10, -4 },
              { -15631, 10, -4 },
              { -21445, 10, -4 },
              { -27782, 10, -4 },
              { -14078, 10, -4 },
              { 29106, 10, -4 },
              { 18213, 10, -4 },
              { -7735, 10, -4 },
              { -11481, 10, -4 },
              { 30533, 10, -4 },
              { 25508, 10, -4 },
              { 2924, 10, -4 },
              { -8536, 10, -4 },
              { 45858, 10, -4 },
              { 36485, 10, -4 },
              { 2482, 10, -4 },
              { -182, 10, -2 },
              { -16127, 10, -4 },
              { -32882, 10, -4 },
              { -61105, 10, -4 },
              { -64822, 10, -4 }
            },
            z {
              { 5542, 10, -4 },
              { -5956, 10, -4 },
              { -4435, 10, -4 },
              { 572, 10, -3 },
              { 235, 10, -3 },
              { -1102, 10, -4 },
              { -1687, 10, -4 },
              { 11006, 10, -4 },
              { -7869, 10, -4 },
              { 19896, 10, -4 },
              { 2072, 10, -4 },
              { -2645, 10, -4 },
              { -3923, 10, -4 },
              { -16656, 10, -4 },
              { 4636, 10, -4 },
              { 9497, 10, -4 },
              { -16647, 10, -4 },
              { -2252, 10, -4 },
              { 7724, 10, -4 },
              { 1183, 10, -4 },
              { -5836, 10, -4 },
              { -6182, 10, -4 },
              { -12819, 10, -4 },
              { -2308, 10, -4 },
              { 7937, 10, -4 },
              { 4441, 10, -4 },
              { 94, 10, -3 },
              { 373, 10, -4 },
              { 1775, 10, -4 },
              { 1045, 10, -4 },
              { 10377, 10, -4 },
              { -7918, 10, -4 },
              { 172, 10, -3 },
              { 3472, 10, -4 },
              { -1049, 10, -3 },
              { -8954, 10, -4 },
              { -23437, 10, -4 },
              { -20928, 10, -4 },
              { 1482, 10, -3 },
              { 5937, 10, -4 },
              { 14413, 10, -4 },
              { 1623, 10, -3 },
              { -26622, 10, -4 },
              { -9594, 10, -4 },
              { -14024, 10, -4 },
              { -12227, 10, -4 },
              { 3606, 10, -4 },
              { -316, 10, -3 },
              { 338, 10, -4 },
              { 11821, 10, -4 },
              { 4137, 10, -4 },
              { -11771, 10, -4 },
              { -1287, 10, -4 },
              { -16579, 10, -4 },
              { -23256, 10, -4 },
              { -12842, 10, -4 },
              { 9336, 10, -4 },
              { 1535, 10, -4 },
              { 3463, 10, -4 },
              { -15724, 10, -4 },
              { 22927, 10, -4 },
              { 26548, 10, -4 },
              { -4694, 10, -4 },
              { 909, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "038C03F300000001"
              },
              {
                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 { 985406, 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 { 71067, 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 {
                  "10254770 206 18265314172135274930",
                  "10483366 6 18411984624927541848",
                  "10864689 126 18410295813980595802",
                  "11297010 23 18269536275380060165",
                  "11991303 11 17822286946442500447",
                  "12202916 173 18131072611208353054",
                  "12643181 29 18408605886120470232",
                  "13008946 113 17680424442891235149",
                  "13402501 40 18343304756395932380",
                  "1361 2 18411975832559982802",
                  "14251757 5 18409738357306137764",
                  "14725015 67 18197489641876325618",
                  "14790565 3 18338507643046447769",
                  "15183329 4 18413109437770510152",
                  "15320294 125 18042388181240713282",
                  "15351339 4 18267300924462384264",
                  "15890870 6 18408888400294975422",
                  "15927050 60 18412255164918328927",
                  "16628084 112 18191863427659745550",
                  "19301676 85 18341339911995912574",
                  "21133410 230 17971220190245298227",
                  "21307412 95 18342751732053773580",
                  "21781051 124 17968953005847422697",
                  "23559900 14 18268989955128473440",
                  "3004659 81 18335422366348516788",
                  "3383291 50 18340764935574496882",
                  "340366 18 18114743857780977820",
                  "4073 2 18194396934574353456",
                  "4394409 98 18261402117868045596",
                  "5265222 85 18335143106910390444",
                  "57307002 29 18189635976173950052",
                  "6138700 20 18342458123124986708",
                  "6371380 46 18411697699310778460",
                  "6679774 75 18189032274880455818",
                  "6700243 42 16693587364894232031"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63228, 10, -2 },
                  { 1731, 10, -2 },
                  { 663, 10, -2 },
                  { 118, 10, -2 },
                  { 44, 10, -1 },
                  { 57, 10, -1 },
                  { 5, 10, -2 },
                  { -652, 10, -2 },
                  { 908, 10, -2 },
                  { 146, 10, -2 },
                  { -223, 10, -2 },
                  { 73, 10, -2 },
                  { 39, 10, -2 },
                  { 204, 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 { 1322764, 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 { 3615, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              93,
              104,
              103,
              101,
              114,
              121,
              91,
              98,
              124,
              80,
              76,
              75,
              120,
              55,
              117,
              105,
              74,
              126,
              115,
              48,
              33,
              61,
              12,
              84,
              45,
              118,
              56,
              10,
              127,
              96,
              89,
              94,
              39,
              78,
              100,
              81,
              119,
              68,
              109,
              31,
              108,
              102,
              111,
              51,
              123,
              17,
              69,
              36,
              116,
              54,
              28,
              77,
              97,
              113,
              62,
              86,
              49,
              50,
              125,
              71,
              106,
              83,
              41,
              87,
              37,
              79,
              90,
              59,
              122,
              95,
              112,
              70,
              88,
              52,
              38,
              30,
              26,
              57,
              3,
              92,
              46,
              73,
              24,
              11,
              67,
              72,
              14,
              85,
              58,
              99,
              82,
              65,
              53,
              60,
              27,
              23,
              42,
              40,
              35,
              44,
              107,
              110,
              16,
              21,
              64,
              20,
              63,
              43,
              25,
              18,
              47,
              15,
              32,
              66,
              4,
              5,
              8,
              13,
              29,
              6,
              34,
              7,
              9,
              19,
              22,
              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 {
          "34",
          "1 -0.08",
          "10 -0.9",
          "11 -0.9",
          "16 0.18",
          "19 0.05",
          "2 -0.56",
          "20 0.37",
          "21 0.37",
          "22 0.28",
          "23 0.28",
          "24 0.72",
          "25 -0.11",
          "26 0.46",
          "27 0.41",
          "28 0.31",
          "29 -0.15",
          "3 -0.84",
          "31 0.41",
          "32 0.16",
          "33 0.72",
          "4 -0.57",
          "5 -0.58",
          "57 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.62",
          "60 0.15",
          "61 0.4",
          "62 0.4",
          "63 0.4",
          "64 0.4",
          "7 -0.62",
          "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 { 102, 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 {
          "14",
          "1 10 donor",
          "1 11 donor",
          "1 17 hydrophobe",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 5 donor",
          "3 4 5 26 cation",
          "4 3 6 7 24 cation",
          "4 8 9 11 33 cation",
          "5 1 4 19 25 26 rings",
          "5 12 13 14 15 16 hydrophobe",
          "6 2 3 20 21 22 23 rings",
          "6 6 7 24 27 28 29 rings",
          "6 8 9 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 69
    }
  }
}