PC-Compounds ::= {
  {
    id {
      id cid 60158450
    },
    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
      },
      element {
        s,
        o,
        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,
        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,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        8,
        17,
        11,
        13,
        24,
        33,
        32,
        34,
        9,
        11,
        14,
        13,
        22,
        23,
        9,
        10,
        13,
        12,
        35,
        11,
        36,
        37,
        15,
        16,
        18,
        19,
        20,
        38,
        21,
        39,
        25,
        26,
        27,
        40,
        28,
        41,
        24,
        42,
        24,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        30,
        50,
        31,
        51,
        29,
        52,
        29,
        53,
        54,
        32,
        55,
        32,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 10,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 8,
        bottom 12,
        below 35,
        parity clockwise,
        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,
          61,
          62
        },
        conformers {
          {
            x {
              { 13699, 10, -4 },
              { -5988, 10, -4 },
              { 18264, 10, -4 },
              { -38239, 10, -4 },
              { 68839, 10, -4 },
              { -14598, 10, -4 },
              { 12401, 10, -4 },
              { 5191, 10, -4 },
              { -9985, 10, -4 },
              { 6403, 10, -4 },
              { -5377, 10, -4 },
              { -17578, 10, -4 },
              { 1256, 10, -3 },
              { -27065, 10, -4 },
              { -22352, 10, -4 },
              { -19748, 10, -4 },
              { 30296, 10, -4 },
              { -30954, 10, -4 },
              { -35285, 10, -4 },
              { -293, 10, -2 },
              { -26694, 10, -4 },
              { 5514, 10, -4 },
              { 19095, 10, -4 },
              { -3147, 10, -3 },
              { 39519, 10, -4 },
              { 34027, 10, -4 },
              { -43065, 10, -4 },
              { -47395, 10, -4 },
              { -51285, 10, -4 },
              { 52472, 10, -4 },
              { 46981, 10, -4 },
              { 56204, 10, -4 },
              { -42844, 10, -4 },
              { 77754, 10, -4 },
              { -11984, 10, -4 },
              { 4947, 10, -4 },
              { 15634, 10, -4 },
              { -20776, 10, -4 },
              { -1708, 10, -3 },
              { -25102, 10, -4 },
              { -32795, 10, -4 },
              { -32713, 10, -4 },
              { -2853, 10, -3 },
              { -1961, 10, -4 },
              { 53, 10, -3 },
              { 12861, 10, -4 },
              { 26584, 10, -4 },
              { 24035, 10, -4 },
              { 11667, 10, -4 },
              { 36921, 10, -4 },
              { 27005, 10, -4 },
              { -46103, 10, -4 },
              { -53801, 10, -4 },
              { -60714, 10, -4 },
              { 59139, 10, -4 },
              { 49833, 10, -4 },
              { -48013, 10, -4 },
              { -50158, 10, -4 },
              { -34507, 10, -4 },
              { 87337, 10, -4 },
              { 7427, 10, -3 },
              { 79633, 10, -4 }
            },
            y {
              { 13537, 10, -4 },
              { -2106, 10, -3 },
              { -21804, 10, -4 },
              { 46182, 10, -4 },
              { 1769, 10, -4 },
              { -12817, 10, -4 },
              { -11315, 10, -4 },
              { -2102, 10, -4 },
              { -2908, 10, -4 },
              { -5125, 10, -4 },
              { -14226, 10, -4 },
              { 10277, 10, -4 },
              { -12661, 10, -4 },
              { -19821, 10, -4 },
              { 14697, 10, -4 },
              { 17924, 10, -4 },
              { 9998, 10, -4 },
              { -28969, 10, -4 },
              { -17483, 10, -4 },
              { 2676, 10, -3 },
              { 29988, 10, -4 },
              { -318, 10, -4 },
              { -20785, 10, -4 },
              { 34406, 10, -4 },
              { 4219, 10, -4 },
              { 13017, 10, -4 },
              { -3578, 10, -3 },
              { -24294, 10, -4 },
              { -33441, 10, -4 },
              { 1457, 10, -4 },
              { 10256, 10, -4 },
              { 4474, 10, -4 },
              { 50099, 10, -4 },
              { -4154, 10, -4 },
              { -7458, 10, -4 },
              { 3788, 10, -4 },
              { -10093, 10, -4 },
              { 9068, 10, -4 },
              { 14535, 10, -4 },
              { -31305, 10, -4 },
              { -10513, 10, -4 },
              { 29609, 10, -4 },
              { 3581, 10, -3 },
              { -4776, 10, -4 },
              { 7137, 10, -4 },
              { 4794, 10, -4 },
              { -15445, 10, -4 },
              { -28667, 10, -4 },
              { -25305, 10, -4 },
              { 1977, 10, -4 },
              { 17572, 10, -4 },
              { -4291, 10, -3 },
              { -22481, 10, -4 },
              { -38744, 10, -4 },
              { -2994, 10, -4 },
              { 12636, 10, -4 },
              { 59679, 10, -4 },
              { 4299, 10, -3 },
              { 51792, 10, -4 },
              { -5624, 10, -4 },
              { -14041, 10, -4 },
              { 2507, 10, -4 }
            },
            z {
              { 5939, 10, -4 },
              { -26037, 10, -4 },
              { 3685, 10, -4 },
              { 994, 10, -4 },
              { -12683, 10, -4 },
              { -5319, 10, -4 },
              { 23582, 10, -4 },
              { 1774, 10, -4 },
              { 4552, 10, -4 },
              { -1313, 10, -3 },
              { -1591, 10, -3 },
              { 3601, 10, -4 },
              { 9693, 10, -4 },
              { -4037, 10, -4 },
              { -8738, 10, -4 },
              { 15063, 10, -4 },
              { 338, 10, -4 },
              { -13821, 10, -4 },
              { 6986, 10, -4 },
              { -9614, 10, -4 },
              { 14188, 10, -4 },
              { 30287, 10, -4 },
              { 32407, 10, -4 },
              { 1849, 10, -4 },
              { 9062, 10, -4 },
              { -1276, 10, -3 },
              { -12585, 10, -4 },
              { 8225, 10, -4 },
              { -1562, 10, -4 },
              { 4689, 10, -4 },
              { -17132, 10, -4 },
              { -8409, 10, -4 },
              { -11932, 10, -4 },
              { -3247, 10, -4 },
              { 14291, 10, -4 },
              { -19357, 10, -4 },
              { -16256, 10, -4 },
              { -17884, 10, -4 },
              { 24987, 10, -4 },
              { -22603, 10, -4 },
              { 14904, 10, -4 },
              { -19508, 10, -4 },
              { 23178, 10, -4 },
              { 36954, 10, -4 },
              { 24585, 10, -4 },
              { 36621, 10, -4 },
              { 38324, 10, -4 },
              { 2667, 10, -3 },
              { 3904, 10, -3 },
              { 19369, 10, -4 },
              { -19697, 10, -4 },
              { -20195, 10, -4 },
              { 16806, 10, -4 },
              { -597, 10, -4 },
              { 11994, 10, -4 },
              { -27343, 10, -4 },
              { -10754, 10, -4 },
              { -15923, 10, -4 },
              { -1883, 10, -3 },
              { -8336, 10, -4 },
              { -75, 10, -4 },
              { 5243, 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 "0395F1F200000001"
              },
              {
                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 { 1558064, 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 { 406, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10169797 241 16455435899597910227",
                  "10190108 129 18335434503419453395",
                  "10290309 65 17489040271032854358",
                  "105312 117 18269841921556810932",
                  "11421498 54 18262514909313401155",
                  "11445158 3 16270801332519945265",
                  "12058002 1 17605865665594206575",
                  "12107698 1 18339366391586698836",
                  "12160290 23 17987495084228885825",
                  "12788726 201 18335968836295730083",
                  "133893 2 16878764025320093250",
                  "13540713 5 17968924293711682338",
                  "13782708 43 17203051918816355534",
                  "14068700 675 18190178069301847541",
                  "14118638 360 18262804094521234332",
                  "14202776 33 18336841865238750124",
                  "14294032 229 18338525144932833473",
                  "14347332 77 18340772636672144758",
                  "14400156 188 17754742955217212707",
                  "14400156 350 17250885845749677997",
                  "14713325 29 18201167589052733912",
                  "14955137 171 17906462369941916955",
                  "15131766 46 15408066287190788816",
                  "15276724 80 18127414664413318204",
                  "15420108 30 18116994377673036821",
                  "15439362 3 17908709423563240524",
                  "15849732 13 11743578586326239939",
                  "16090146 7 16950574332316127402",
                  "17980427 26 17024589988684451168",
                  "1813 80 17983295117008382271",
                  "19311894 1 18339931420167660756",
                  "20505436 4 18042690490085490025",
                  "20587220 17 12111675147343873791",
                  "20721686 124 17325194140869702629",
                  "21033650 10 18191898719733305196",
                  "21756936 100 17895487964128132480",
                  "22182313 1 17775019954944064406",
                  "23598288 3 18268127821615254091",
                  "25147074 1 18114169801120626698",
                  "266924 1 18187072953865184963",
                  "283562 15 18262796388421028883",
                  "3388396 114 17755601664770682468",
                  "4058900 60 17837213671520096369",
                  "4409770 3 18342453743022716293",
                  "5080951 261 16271628071286222574",
                  "57527295 17 15481540863748660864",
                  "6677587 24 16524367084341562373",
                  "70251023 43 18196652015125107795"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67011, 10, -2 },
                  { 1259, 10, -2 },
                  { 501, 10, -2 },
                  { 229, 10, -2 },
                  { 2053, 10, -2 },
                  { 478, 10, -2 },
                  { 127, 10, -2 },
                  { -13, 10, -1 },
                  { -43, 10, -1 },
                  { -1251, 10, -2 },
                  { -105, 10, -2 },
                  { 83, 10, -2 },
                  { -98, 10, -2 },
                  { -135, 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 { 1439893, 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 { 3731, 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 {
              1,
              6,
              8,
              5,
              3,
              9,
              4,
              2,
              7
            }
          }
        }
      }
    },
    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 {
          "47",
          "1 -0.33",
          "10 0.06",
          "11 0.57",
          "12 -0.14",
          "13 0.57",
          "14 0.12",
          "15 -0.15",
          "16 -0.15",
          "17 0.1",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.3",
          "23 0.3",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 0.28",
          "34 0.28",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.48",
          "7 -0.66",
          "8 0.29",
          "9 0.44"
        }
      },
      {
        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 { 88, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 6 8 9 10 11 rings",
          "6 12 15 16 20 21 24 rings",
          "6 14 18 19 27 28 29 rings",
          "6 17 25 26 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}