PC-Compounds ::= {
  {
    id {
      id cid 60192899
    },
    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
      },
      element {
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        12,
        42,
        13,
        26,
        29,
        8,
        9,
        13,
        10,
        16,
        37,
        13,
        21,
        43,
        8,
        9,
        11,
        30,
        10,
        31,
        12,
        32,
        33,
        34,
        14,
        15,
        35,
        36,
        18,
        38,
        19,
        39,
        17,
        40,
        41,
        22,
        23,
        44,
        20,
        45,
        20,
        46,
        47,
        24,
        25,
        48,
        49,
        50,
        51,
        52,
        53,
        26,
        54,
        27,
        55,
        28,
        28,
        56,
        57,
        58,
        59,
        60
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 11,
        bottom 9,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 10,
        bottom 7,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 12,
        bottom 7,
        below 32,
        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,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -19862, 10, -4 },
              { 18623, 10, -4 },
              { 61806, 10, -4 },
              { 1062, 10, -4 },
              { -17597, 10, -4 },
              { 22147, 10, -4 },
              { -18324, 10, -4 },
              { -6773, 10, -4 },
              { -10282, 10, -4 },
              { -9197, 10, -4 },
              { -32308, 10, -4 },
              { -7486, 10, -4 },
              { 14454, 10, -4 },
              { -3626, 10, -3 },
              { -41019, 10, -4 },
              { -19973, 10, -4 },
              { -2824, 10, -3 },
              { -48925, 10, -4 },
              { -53684, 10, -4 },
              { -57637, 10, -4 },
              { 36103, 10, -4 },
              { -21151, 10, -4 },
              { -41859, 10, -4 },
              { 42149, 10, -4 },
              { 43814, 10, -4 },
              { 55904, 10, -4 },
              { 57571, 10, -4 },
              { 63615, 10, -4 },
              { 5333, 10, -3 },
              { -18847, 10, -4 },
              { -2949, 10, -4 },
              { -12576, 10, -4 },
              { -1335, 10, -3 },
              { 46, 10, -3 },
              { -1906, 10, -4 },
              { -1891, 10, -4 },
              { -13009, 10, -4 },
              { -29863, 10, -4 },
              { -38023, 10, -4 },
              { -25278, 10, -4 },
              { -10424, 10, -4 },
              { -17771, 10, -4 },
              { 17318, 10, -4 },
              { -2987, 10, -3 },
              { -51998, 10, -4 },
              { -60459, 10, -4 },
              { -6749, 10, -3 },
              { -11134, 10, -4 },
              { -26775, 10, -4 },
              { -20186, 10, -4 },
              { -46969, 10, -4 },
              { -48289, 10, -4 },
              { -40979, 10, -4 },
              { 35683, 10, -4 },
              { 39889, 10, -4 },
              { 63588, 10, -4 },
              { 74335, 10, -4 },
              { 59683, 10, -4 },
              { 48687, 10, -4 },
              { 45951, 10, -4 }
            },
            y {
              { -43445, 10, -4 },
              { -27401, 10, -4 },
              { 22067, 10, -4 },
              { -14669, 10, -4 },
              { 17763, 10, -4 },
              { -5226, 10, -4 },
              { -13427, 10, -4 },
              { -3482, 10, -4 },
              { -23538, 10, -4 },
              { 6989, 10, -4 },
              { -9151, 10, -4 },
              { -37084, 10, -4 },
              { -16591, 10, -4 },
              { -11775, 10, -4 },
              { -2649, 10, -4 },
              { 27764, 10, -4 },
              { 39682, 10, -4 },
              { -79, 10, -2 },
              { 1227, 10, -4 },
              { -1399, 10, -4 },
              { -3636, 10, -4 },
              { 47375, 10, -4 },
              { 34762, 10, -4 },
              { 8581, 10, -4 },
              { -14289, 10, -4 },
              { 10147, 10, -4 },
              { -12723, 10, -4 },
              { -505, 10, -4 },
              { 32534, 10, -4 },
              { -1671, 10, -3 },
              { 527, 10, -4 },
              { -24487, 10, -4 },
              { 2617, 10, -4 },
              { 11307, 10, -4 },
              { -3631, 10, -3 },
              { -43482, 10, -4 },
              { 22095, 10, -4 },
              { -16687, 10, -4 },
              { -535, 10, -4 },
              { 23154, 10, -4 },
              { 31559, 10, -4 },
              { -52125, 10, -4 },
              { 2967, 10, -4 },
              { 46534, 10, -4 },
              { -991, 10, -3 },
              { 6308, 10, -4 },
              { 1637, 10, -4 },
              { 5046, 10, -3 },
              { 56431, 10, -4 },
              { 41467, 10, -4 },
              { 28914, 10, -4 },
              { 43289, 10, -4 },
              { 28664, 10, -4 },
              { 16528, 10, -4 },
              { -24041, 10, -4 },
              { -2101, 10, -3 },
              { 655, 10, -4 },
              { 41272, 10, -4 },
              { 29952, 10, -4 },
              { 3545, 10, -3 }
            },
            z {
              { 8605, 10, -4 },
              { -5576, 10, -4 },
              { 343, 10, -3 },
              { 1337, 10, -4 },
              { 456, 10, -4 },
              { 1001, 10, -4 },
              { 7838, 10, -4 },
              { 62, 10, -2 },
              { -406, 10, -4 },
              { -457, 10, -3 },
              { 3012, 10, -4 },
              { 5677, 10, -4 },
              { -1419, 10, -4 },
              { -10103, 10, -4 },
              { 11753, 10, -4 },
              { -9902, 10, -4 },
              { -4777, 10, -4 },
              { -1448, 10, -3 },
              { 7379, 10, -4 },
              { -5738, 10, -4 },
              { -716, 10, -4 },
              { 64, 10, -2 },
              { 2, 10, -2 },
              { 2241, 10, -4 },
              { -5367, 10, -4 },
              { 547, 10, -4 },
              { -7061, 10, -4 },
              { -4104, 10, -4 },
              { 8144, 10, -4 },
              { 18368, 10, -4 },
              { 15662, 10, -4 },
              { -11054, 10, -4 },
              { -13722, 10, -4 },
              { -7493, 10, -4 },
              { 15077, 10, -4 },
              { -122, 10, -3 },
              { 8456, 10, -4 },
              { -17327, 10, -4 },
              { 21981, 10, -4 },
              { -18329, 10, -4 },
              { -13755, 10, -4 },
              { 12457, 10, -4 },
              { 4563, 10, -4 },
              { -13189, 10, -4 },
              { -24701, 10, -4 },
              { 14178, 10, -4 },
              { -915, 10, -3 },
              { 3233, 10, -4 },
              { 8927, 10, -4 },
              { 15564, 10, -4 },
              { -7513, 10, -4 },
              { 2651, 10, -4 },
              { 9242, 10, -4 },
              { 5822, 10, -4 },
              { -7869, 10, -4 },
              { -10681, 10, -4 },
              { -5445, 10, -4 },
              { 9934, 10, -4 },
              { 17722, 10, -4 },
              { 593, 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 "0396788300000002"
              },
              {
                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 { 842089, 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 { 55821, 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 {
                  "10670039 82 18334578993299717964",
                  "10871710 139 18339077095643100133",
                  "12107183 9 17972871459552801874",
                  "12390115 104 18267879280236571020",
                  "12788726 201 18337382760698129787",
                  "13140716 1 18118974829937133730",
                  "13402501 40 18412544331817041008",
                  "13533116 47 17677042457009422842",
                  "13911987 19 18188475939951837351",
                  "14394314 77 18412267216928916265",
                  "14790565 3 18266179426944375555",
                  "14955137 171 18191597539435869867",
                  "15276724 80 18340204069260417333",
                  "15361156 5 18339652251894038550",
                  "15537594 2 12463572863648018748",
                  "15575132 122 18410572855939146965",
                  "17844677 252 18341335505195500964",
                  "21033648 144 18342459300441566526",
                  "21033648 29 17749378278411184742",
                  "21236236 1 18337955588976507605",
                  "21315764 268 18410008832644970932",
                  "221357 26 18343300366865580476",
                  "23559900 14 18340771533282716058",
                  "2747138 104 18189069701614985547",
                  "283562 15 18336826395224972131",
                  "2838139 119 18412261727300861262",
                  "3380486 145 18120388789343428683",
                  "350125 39 18410296869646109001",
                  "469060 322 16443354126438845509",
                  "5104073 3 18115584834394839168"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56426, 10, -2 },
                  { 1484, 10, -2 },
                  { 527, 10, -2 },
                  { 101, 10, -2 },
                  { 1791, 10, -2 },
                  { 377, 10, -2 },
                  { -6, 10, -2 },
                  { 578, 10, -2 },
                  { -126, 10, -2 },
                  { -322, 10, -2 },
                  { 89, 10, -2 },
                  { -77, 10, -2 },
                  { -7, 10, -2 },
                  { 122, 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 { 1180764, 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 { 3202, 10, -1 }
              }
            }
          }
        },
        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,
              42,
              67,
              55,
              65,
              61,
              68,
              18,
              69,
              28,
              36,
              9,
              31,
              8,
              15,
              37,
              20,
              47,
              23,
              56,
              38,
              57,
              64,
              22,
              39,
              14,
              63,
              52,
              48,
              27,
              53,
              41,
              33,
              66,
              11,
              40,
              17,
              25,
              13,
              45,
              50,
              26,
              60,
              16,
              44,
              34,
              21,
              70,
              58,
              62,
              19,
              51,
              32,
              46,
              4,
              43,
              30,
              59,
              10,
              7,
              1,
              6,
              29,
              49,
              3,
              35,
              54,
              12,
              5,
              24
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.68",
          "10 0.27",
          "11 -0.11",
          "12 0.28",
          "13 0.69",
          "14 -0.15",
          "15 -0.15",
          "16 0.27",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.12",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.36",
          "37 0.36",
          "38 0.15",
          "39 0.15",
          "4 -0.51",
          "42 0.4",
          "43 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.9",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.55",
          "7 0.11",
          "8 0.22",
          "9 0.22"
        }
      },
      {
        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 { 108, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 donor",
          "3 17 22 23 hydrophobe",
          "4 4 7 8 9 rings",
          "6 11 14 15 18 19 20 rings",
          "6 21 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 2
    }
  }
}