PC-Compounds ::= {
  {
    id {
      id cid 60183709
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        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,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        10,
        13,
        48,
        28,
        31,
        6,
        8,
        10,
        17,
        7,
        13,
        32,
        8,
        14,
        33,
        17,
        34,
        10,
        11,
        12,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        40,
        41,
        18,
        19,
        16,
        42,
        43,
        44,
        45,
        20,
        46,
        21,
        47,
        22,
        49,
        22,
        50,
        23,
        24,
        25,
        26,
        27,
        28,
        51,
        29,
        52,
        30,
        30,
        53,
        54,
        55,
        56,
        57
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 13,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 14,
        bottom 8,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 17,
        bottom 7,
        below 34,
        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
        },
        conformers {
          {
            x {
              { 51171, 10, -4 },
              { 35867, 10, -4 },
              { -90055, 10, -4 },
              { 39004, 10, -4 },
              { 50398, 10, -4 },
              { 32602, 10, -4 },
              { 23852, 10, -4 },
              { 33496, 10, -4 },
              { 52453, 10, -4 },
              { 4759, 10, -3 },
              { 65553, 10, -4 },
              { 55608, 10, -4 },
              { 42613, 10, -4 },
              { 8978, 10, -4 },
              { 75664, 10, -4 },
              { 70712, 10, -4 },
              { 4287, 10, -3 },
              { 5343, 10, -4 },
              { -853, 10, -4 },
              { -8123, 10, -4 },
              { -14319, 10, -4 },
              { -17955, 10, -4 },
              { -31748, 10, -4 },
              { -43347, 10, -4 },
              { -57158, 10, -4 },
              { -66992, 10, -4 },
              { -60791, 10, -4 },
              { -80458, 10, -4 },
              { -74257, 10, -4 },
              { -84091, 10, -4 },
              { -103626, 10, -4 },
              { 27277, 10, -4 },
              { 24653, 10, -4 },
              { 28603, 10, -4 },
              { 44813, 10, -4 },
              { 69133, 10, -4 },
              { 64392, 10, -4 },
              { 52906, 10, -4 },
              { 50314, 10, -4 },
              { 50301, 10, -4 },
              { 4759, 10, -3 },
              { 75516, 10, -4 },
              { 85867, 10, -4 },
              { 73452, 10, -4 },
              { 74823, 10, -4 },
              { 12834, 10, -4 },
              { 1836, 10, -4 },
              { 42548, 10, -4 },
              { -108, 10, -2 },
              { -21867, 10, -4 },
              { -64255, 10, -4 },
              { -53242, 10, -4 },
              { -77077, 10, -4 },
              { -94352, 10, -4 },
              { -1099, 10, -2 },
              { -105654, 10, -4 },
              { -106443, 10, -4 }
            },
            y {
              { 9442, 10, -4 },
              { -33984, 10, -4 },
              { -8605, 10, -4 },
              { -2468, 10, -4 },
              { -19689, 10, -4 },
              { -1296, 10, -3 },
              { -15396, 10, -4 },
              { -6614, 10, -4 },
              { 16075, 10, -4 },
              { 7464, 10, -4 },
              { 10504, 10, -4 },
              { 30189, 10, -4 },
              { -23644, 10, -4 },
              { -11388, 10, -4 },
              { 21884, 10, -4 },
              { 30321, 10, -4 },
              { -13867, 10, -4 },
              { 1627, 10, -4 },
              { -20783, 10, -4 },
              { 5246, 10, -4 },
              { -17164, 10, -4 },
              { -4149, 10, -4 },
              { -443, 10, -4 },
              { 2672, 10, -4 },
              { 6379, 10, -4 },
              { -3033, 10, -4 },
              { 19407, 10, -4 },
              { 581, 10, -4 },
              { 23021, 10, -4 },
              { 13609, 10, -4 },
              { -4234, 10, -4 },
              { -8963, 10, -4 },
              { -25963, 10, -4 },
              { 1588, 10, -4 },
              { 16851, 10, -4 },
              { 1836, 10, -4 },
              { 732, 10, -3 },
              { 37455, 10, -4 },
              { 33101, 10, -4 },
              { -19596, 10, -4 },
              { -28107, 10, -4 },
              { 27764, 10, -4 },
              { 1825, 10, -3 },
              { 25675, 10, -4 },
              { 40455, 10, -4 },
              { 9095, 10, -4 },
              { -30957, 10, -4 },
              { -40624, 10, -4 },
              { 15429, 10, -4 },
              { -24601, 10, -4 },
              { -13219, 10, -4 },
              { 26856, 10, -4 },
              { 33167, 10, -4 },
              { 17091, 10, -4 },
              { -12811, 10, -4 },
              { 3599, 10, -4 },
              { -1211, 10, -4 }
            },
            z {
              { 18745, 10, -4 },
              { 21816, 10, -4 },
              { -4819, 10, -4 },
              { 3343, 10, -4 },
              { -24304, 10, -4 },
              { 11018, 10, -4 },
              { -1334, 10, -4 },
              { -9398, 10, -4 },
              { -4111, 10, -4 },
              { 7145, 10, -4 },
              { -9792, 10, -4 },
              { 868, 10, -4 },
              { 14763, 10, -4 },
              { -949, 10, -4 },
              { -8874, 10, -4 },
              { 2733, 10, -4 },
              { -17665, 10, -4 },
              { 2512, 10, -4 },
              { -4055, 10, -4 },
              { 2867, 10, -4 },
              { -37, 10, -2 },
              { -24, 10, -3 },
              { 129, 10, -4 },
              { 44, 10, -3 },
              { 811, 10, -4 },
              { -2234, 10, -4 },
              { 4228, 10, -4 },
              { -1863, 10, -4 },
              { 4599, 10, -4 },
              { 1551, 10, -4 },
              { -423, 10, -3 },
              { 19734, 10, -4 },
              { -4417, 10, -4 },
              { -1477, 10, -3 },
              { -11906, 10, -4 },
              { -4107, 10, -4 },
              { -20203, 10, -4 },
              { -6904, 10, -4 },
              { 9994, 10, -4 },
              { 21432, 10, -4 },
              { 6102, 10, -4 },
              { -18129, 10, -4 },
              { -7345, 10, -4 },
              { 12275, 10, -4 },
              { 2548, 10, -4 },
              { 4984, 10, -4 },
              { -6764, 10, -4 },
              { 24233, 10, -4 },
              { 5587, 10, -4 },
              { -6145, 10, -4 },
              { -4905, 10, -4 },
              { 6629, 10, -4 },
              { 726, 10, -3 },
              { 2034, 10, -4 },
              { -6867, 10, -4 },
              { -11613, 10, -4 },
              { 5913, 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 "0396549D00000001"
              },
              {
                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 { 770989, 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 { 45674, 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 {
                  "10 15 18040996263237037081",
                  "10280341 67 17985821773856796624",
                  "10816530 90 18131627902966378168",
                  "11135609 127 17988922306478177868",
                  "11315181 36 18410293606921377969",
                  "11409948 41 16127837166907111636",
                  "11578821 258 18337952299966197141",
                  "11991303 11 16056589989625689005",
                  "12120059 9 15357692007909618513",
                  "125118 31 18338797819505619921",
                  "12522641 24 18187362096281854146",
                  "12539765 74 17774730762502141999",
                  "13533116 47 17677614163715319315",
                  "13835254 42 17823132333150265764",
                  "14142895 15 18340486768255250045",
                  "14216079 64 9007066759395455373",
                  "14251757 52 18410293609792227233",
                  "14251764 18 18411416216308206921",
                  "14565420 104 18259981574472467602",
                  "14675020 138 15068339003851570920",
                  "14849402 71 18411981395292399353",
                  "15183329 4 15410898440244466245",
                  "1577012 14 18341332211309006217",
                  "15840311 113 18333452049430999052",
                  "17686467 74 18186802522489147141",
                  "20105231 36 14979958099744167237",
                  "2026 5 10951509075789596212",
                  "20505436 4 18410570726047532742",
                  "21049683 271 18201437009038083345",
                  "21130935 74 18113618942207402403",
                  "21150785 3 17632581565319472541",
                  "24771293 8 18333453149285927453",
                  "24893992 56 18337389439377647304",
                  "25269216 80 17203036509179787357",
                  "3418910 222 18130794460790335961",
                  "34797466 226 18202286887842606951",
                  "3986486 107 17417830443457157472",
                  "4073 2 18260269672621265963",
                  "4169191 19 18411418398104646633",
                  "4197921 191 18342174445594782041",
                  "4340502 62 17095240315318691402",
                  "44880568 143 18199755752611341841",
                  "45377200 153 15410322378409850455",
                  "504579 68 16558755619562505397",
                  "5109719 28 18341620321714452657",
                  "5758199 1 18408323289946194843",
                  "59682541 52 16845583006852155460",
                  "9831232 110 17701546108252070239",
                  "9962374 69 18262788563144681490"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6104, 10, -1 },
                  { 2961, 10, -2 },
                  { 304, 10, -2 },
                  { 133, 10, -2 },
                  { 6081, 10, -2 },
                  { 4, 10, -1 },
                  { -2, 10, -2 },
                  { 1679, 10, -2 },
                  { 349, 10, -2 },
                  { -595, 10, -2 },
                  { -61, 10, -2 },
                  { -293, 10, -2 },
                  { -92, 10, -2 },
                  { -117, 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 { 131279, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3361, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              34,
              37,
              39,
              51,
              14,
              13,
              49,
              45,
              11,
              8,
              18,
              26,
              30,
              50,
              32,
              7,
              29,
              6,
              41,
              27,
              23,
              24,
              40,
              38,
              46,
              2,
              9,
              33,
              36,
              19,
              10,
              21,
              47,
              31,
              28,
              15,
              42,
              43,
              16,
              25,
              4,
              22,
              3,
              48,
              44,
              17,
              20,
              35,
              12,
              5
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.57",
          "10 0.57",
          "13 0.28",
          "14 -0.11",
          "17 0.38",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 0.07",
          "23 -0.07",
          "24 -0.07",
          "25 0.07",
          "26 -0.15",
          "27 -0.15",
          "28 0.08",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.28",
          "4 -0.51",
          "46 0.15",
          "47 0.15",
          "48 0.4",
          "49 0.15",
          "5 -0.56",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.22",
          "7 0.11",
          "8 0.41",
          "9 0.06"
        }
      },
      {
        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 { 68, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "4 4 6 7 8 rings",
          "5 9 11 12 15 16 rings",
          "6 14 18 19 20 21 22 rings",
          "6 25 26 27 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}