PC-Compounds ::= {
  {
    id {
      id cid 57825423
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        21,
        24,
        27,
        14,
        15,
        16,
        17,
        18,
        21,
        13,
        16,
        13,
        20,
        8,
        9,
        13,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        12,
        33,
        34,
        12,
        35,
        36,
        37,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        19,
        43,
        44,
        45,
        46,
        20,
        22,
        23,
        26,
        24,
        47,
        25,
        48,
        25,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 60414, 10, -4 },
              { 716, 10, -3 },
              { 15684, 10, -4 },
              { 43409, 10, -4 },
              { -5837, 10, -4 },
              { -2518, 10, -3 },
              { -28125, 10, -4 },
              { -36266, 10, -4 },
              { -36775, 10, -4 },
              { -49675, 10, -4 },
              { -5013, 10, -3 },
              { -57874, 10, -4 },
              { -19053, 10, -4 },
              { 2275, 10, -3 },
              { 21724, 10, -4 },
              { 1829, 10, -4 },
              { 37505, 10, -4 },
              { 36523, 10, -4 },
              { -324, 10, -3 },
              { -17232, 10, -4 },
              { 54723, 10, -4 },
              { 4972, 10, -4 },
              { -22677, 10, -4 },
              { -737, 10, -4 },
              { -14577, 10, -4 },
              { 60093, 10, -4 },
              { 592, 10, -4 },
              { -21215, 10, -4 },
              { -38369, 10, -4 },
              { -30322, 10, -4 },
              { -3117, 10, -3 },
              { -38984, 10, -4 },
              { -55366, 10, -4 },
              { -47967, 10, -4 },
              { -48407, 10, -4 },
              { -5616, 10, -3 },
              { -67122, 10, -4 },
              { -60821, 10, -4 },
              { 21746, 10, -4 },
              { 1836, 10, -3 },
              { 16599, 10, -4 },
              { 20603, 10, -4 },
              { 42871, 10, -4 },
              { 38631, 10, -4 },
              { 37613, 10, -4 },
              { 41043, 10, -4 },
              { 15812, 10, -4 },
              { -33486, 10, -4 },
              { -19754, 10, -4 },
              { 52565, 10, -4 },
              { 63121, 10, -4 },
              { 68889, 10, -4 },
              { -5129, 10, -4 },
              { -554, 10, -3 },
              { 8389, 10, -4 }
            },
            y {
              { 17793, 10, -4 },
              { -46191, 10, -4 },
              { 3891, 10, -4 },
              { 9141, 10, -4 },
              { 13005, 10, -4 },
              { -1358, 10, -4 },
              { 22884, 10, -4 },
              { 24326, 10, -4 },
              { 24347, 10, -4 },
              { 17021, 10, -4 },
              { 16965, 10, -4 },
              { 20026, 10, -4 },
              { 10654, 10, -4 },
              { 4819, 10, -4 },
              { 11233, 10, -4 },
              { 1938, 10, -4 },
              { 1314, 10, -4 },
              { 7658, 10, -4 },
              { -11025, 10, -4 },
              { -122, 10, -2 },
              { 16926, 10, -4 },
              { -22431, 10, -4 },
              { -25018, 10, -4 },
              { -3512, 10, -3 },
              { -3641, 10, -3 },
              { 24676, 10, -4 },
              { -58863, 10, -4 },
              { 31451, 10, -4 },
              { 35011, 10, -4 },
              { 21178, 10, -4 },
              { 21252, 10, -4 },
              { 35027, 10, -4 },
              { 19883, 10, -4 },
              { 6215, 10, -4 },
              { 6163, 10, -4 },
              { 19758, 10, -4 },
              { 14148, 10, -4 },
              { 30592, 10, -4 },
              { 1503, 10, -3 },
              { -1984, 10, -4 },
              { 8791, 10, -4 },
              { 22009, 10, -4 },
              { 2927, 10, -4 },
              { -9265, 10, -4 },
              { -2836, 10, -4 },
              { 13752, 10, -4 },
              { -21647, 10, -4 },
              { -26286, 10, -4 },
              { -45942, 10, -4 },
              { 31719, 10, -4 },
              { 17834, 10, -4 },
              { 30394, 10, -4 },
              { -60325, 10, -4 },
              { -60311, 10, -4 },
              { -66547, 10, -4 }
            },
            z {
              { 12705, 10, -4 },
              { -671, 10, -4 },
              { -791, 10, -4 },
              { -522, 10, -4 },
              { -281, 10, -4 },
              { 133, 10, -4 },
              { 238, 10, -4 },
              { 13232, 10, -4 },
              { -12417, 10, -4 },
              { 1329, 10, -3 },
              { -11947, 10, -4 },
              { 809, 10, -4 },
              { 12, 10, -4 },
              { 12085, 10, -4 },
              { -11995, 10, -4 },
              { -473, 10, -4 },
              { 10305, 10, -4 },
              { -13358, 10, -4 },
              { -381, 10, -4 },
              { -65, 10, -4 },
              { 1794, 10, -4 },
              { -588, 10, -4 },
              { 37, 10, -4 },
              { -482, 10, -4 },
              { -168, 10, -4 },
              { -997, 10, -3 },
              { -533, 10, -4 },
              { 109, 10, -4 },
              { 14685, 10, -4 },
              { 21896, 10, -4 },
              { -21323, 10, -4 },
              { -13749, 10, -4 },
              { 2221, 10, -3 },
              { 14001, 10, -4 },
              { -12663, 10, -4 },
              { -20664, 10, -4 },
              { 989, 10, -4 },
              { 84, 10, -3 },
              { 15973, 10, -4 },
              { 19482, 10, -4 },
              { -21378, 10, -4 },
              { -10267, 10, -4 },
              { 19707, 10, -4 },
              { 7639, 10, -4 },
              { -16362, 10, -4 },
              { -21203, 10, -4 },
              { -879, 10, -4 },
              { 281, 10, -4 },
              { -66, 10, -4 },
              { -1361, 10, -3 },
              { -1794, 10, -3 },
              { -6855, 10, -4 },
              { 8692, 10, -4 },
              { -9491, 10, -4 },
              { -715, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0372588F00000008"
              },
              {
                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 { 886002, 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 { 40773, 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 {
                  "10411042 1 17402050492550243918",
                  "11049842 53 18191049888034787670",
                  "11056379 131 18195254545026898254",
                  "11135609 187 18338506466320523173",
                  "12107183 9 18263351526741568722",
                  "12236239 1 17894345614195826576",
                  "12390115 104 18342750631898879200",
                  "12597179 24 18272937115755773438",
                  "12788726 201 17901679485422756714",
                  "13140716 1 18339366249362505274",
                  "138480 1 17545883728738740007",
                  "13911987 19 18336538348796279653",
                  "13955234 65 18050014294235995875",
                  "14790565 3 18411140203580278985",
                  "15042514 8 17977390751993964010",
                  "15230672 131 18409455761681131950",
                  "15439362 3 18121495756754452637",
                  "15927050 60 18342177730807491615",
                  "16752209 62 18338506568602847803",
                  "16988056 13 16965463587945825164",
                  "17913733 40 18339939112506088993",
                  "18785283 64 18120372055945056450",
                  "19427546 20 18120098535785867756",
                  "204376 136 18410010996971007897",
                  "20505436 4 17967535697052692976",
                  "20554085 129 18128515137834005777",
                  "20775438 99 16039105843542334207",
                  "21033648 29 18270953648282515088",
                  "21033650 10 17344939367680880016",
                  "21120745 212 17688041124844769300",
                  "21796203 349 17189292325769987651",
                  "22149856 69 18192457207616879617",
                  "22224240 67 18341339925081047113",
                  "23366157 5 17974571290995523123",
                  "23557571 272 18057338373538994660",
                  "23558518 356 17829050153965457516",
                  "23559900 14 17687178687249221481",
                  "23569917 315 18411416177058389831",
                  "249057 3 18409732834152333508",
                  "249999 5 18194685865276036579",
                  "255183 313 18269007525812697243",
                  "283562 15 18341327907472460495",
                  "350125 39 18337956813216240857",
                  "4409770 3 18192144009241521799",
                  "458136 41 18267871575455417905",
                  "5385378 56 18267311919742042753",
                  "59755656 520 18411981356040951692",
                  "6058803 2 17898286367486814292",
                  "6669772 16 18341056203039862334",
                  "6673363 416 17043742215060121302",
                  "6898599 12 18191590967867336612",
                  "77188 2 17114101629697340390",
                  "7808743 9 18409731802674867384",
                  "9981440 41 18408323280929168187"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52398, 10, -2 },
                  { 1171, 10, -2 },
                  { 581, 10, -2 },
                  { 116, 10, -2 },
                  { 721, 10, -2 },
                  { 123, 10, -1 },
                  { -4, 10, -2 },
                  { -1705, 10, -2 },
                  { -5, 10, -1 },
                  { -92, 10, -2 },
                  { 35, 10, -2 },
                  { 9, 10, -2 },
                  { -85, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1117323, 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 { 2886, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              8,
              26,
              73,
              67,
              12,
              45,
              30,
              66,
              78,
              23,
              58,
              72,
              57,
              64,
              81,
              14,
              33,
              41,
              82,
              38,
              13,
              43,
              46,
              39,
              69,
              76,
              40,
              62,
              34,
              70,
              27,
              48,
              51,
              7,
              28,
              71,
              29,
              60,
              35,
              50,
              75,
              86,
              55,
              77,
              25,
              24,
              83,
              52,
              5,
              6,
              15,
              84,
              49,
              53,
              4,
              18,
              32,
              16,
              42,
              47,
              74,
              22,
              31,
              65,
              80,
              68,
              56,
              59,
              44,
              37,
              20,
              17,
              36,
              79,
              19,
              85,
              3,
              11,
              21,
              2,
              9,
              63,
              54,
              1,
              61,
              10
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.57",
          "13 0.48",
          "14 0.37",
          "15 0.37",
          "16 0.41",
          "17 0.3",
          "18 0.3",
          "2 -0.36",
          "20 0.31",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 0.06",
          "27 0.28",
          "3 -0.84",
          "4 -0.66",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 0.14"
        }
      },
      {
        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 { 64, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 3 5 16 cation",
          "3 5 6 13 cation",
          "6 19 20 22 23 24 25 rings",
          "6 3 4 14 15 17 18 rings",
          "6 5 6 13 16 19 20 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 1
    }
  }
}