PC-Compounds ::= {
  {
    id {
      id cid 71414417
    },
    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
      },
      element {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        16
      },
      aid2 {
        4,
        8,
        5,
        27,
        15,
        5,
        6,
        7,
        17,
        18,
        19,
        20,
        21,
        14,
        22,
        9,
        10,
        12,
        23,
        13,
        24,
        12,
        13,
        15,
        25,
        26,
        28,
        29,
        16,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 7,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 17226, 10, -4 },
              { 27197, 10, -4 },
              { -45055, 10, -4 },
              { 26534, 10, -4 },
              { 2483, 10, -3 },
              { 40624, 10, -4 },
              { 24256, 10, -4 },
              { 3977, 10, -4 },
              { -24, 10, -2 },
              { -3163, 10, -4 },
              { -23058, 10, -4 },
              { -15917, 10, -4 },
              { -1668, 10, -3 },
              { 21428, 10, -4 },
              { -37154, 10, -4 },
              { -42643, 10, -4 },
              { 32284, 10, -4 },
              { 15029, 10, -4 },
              { 42372, 10, -4 },
              { 41962, 10, -4 },
              { 48372, 10, -4 },
              { 25107, 10, -4 },
              { 2871, 10, -4 },
              { 1636, 10, -4 },
              { -20683, 10, -4 },
              { -22081, 10, -4 },
              { 26206, 10, -4 },
              { 20048, 10, -4 },
              { 2038, 10, -3 },
              { -45894, 10, -4 },
              { -35104, 10, -4 },
              { -51155, 10, -4 }
            },
            y {
              { 515, 10, -4 },
              { 22411, 10, -4 },
              { -8344, 10, -4 },
              { -1612, 10, -4 },
              { 9704, 10, -4 },
              { -1188, 10, -4 },
              { -15102, 10, -4 },
              { 358, 10, -4 },
              { 1218, 10, -3 },
              { -1162, 10, -3 },
              { 45, 10, -4 },
              { 12023, 10, -4 },
              { -11776, 10, -4 },
              { -17389, 10, -4 },
              { -115, 10, -4 },
              { 9909, 10, -4 },
              { 8701, 10, -4 },
              { 10004, 10, -4 },
              { 8185, 10, -4 },
              { -9192, 10, -4 },
              { -2278, 10, -4 },
              { -23773, 10, -4 },
              { 21667, 10, -4 },
              { -20866, 10, -4 },
              { 21408, 10, -4 },
              { -21203, 10, -4 },
              { 29097, 10, -4 },
              { -27595, 10, -4 },
              { -959, 10, -3 },
              { 18945, 10, -4 },
              { 12362, 10, -4 },
              { 5425, 10, -4 }
            },
            z {
              { -1159, 10, -3 },
              { 3307, 10, -4 },
              { -2829, 10, -4 },
              { -952, 10, -4 },
              { 9301, 10, -4 },
              { -6953, 10, -4 },
              { 5521, 10, -4 },
              { -8225, 10, -4 },
              { -4462, 10, -4 },
              { -8551, 10, -4 },
              { -1354, 10, -4 },
              { -1027, 10, -4 },
              { -5116, 10, -4 },
              { 18406, 10, -4 },
              { 2213, 10, -4 },
              { 12311, 10, -4 },
              { 17295, 10, -4 },
              { 14145, 10, -4 },
              { -12358, 10, -4 },
              { -14333, 10, -4 },
              { 714, 10, -4 },
              { -1013, 10, -4 },
              { -451, 10, -3 },
              { -11636, 10, -4 },
              { 1667, 10, -4 },
              { -5432, 10, -4 },
              { 10298, 10, -4 },
              { 21843, 10, -4 },
              { 25836, 10, -4 },
              { 7098, 10, -4 },
              { 1984, 10, -3 },
              { 17524, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0441B29100000001"
              },
              {
                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 { 59977, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 3045, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 18113622304269606177",
                  "10980938 120 18409163316128221626",
                  "12251169 10 18343015592852625220",
                  "12616999 72 16443074880545028982",
                  "12670546 177 10735577065415458489",
                  "12932764 1 18335129886778636628",
                  "13221675 6 18410572881598239166",
                  "13296908 3 17385997322020062759",
                  "13533116 47 18114739340176547699",
                  "13581323 91 18411416189588850494",
                  "13675066 3 17822295656841567137",
                  "14144814 61 18412261722931761543",
                  "14178342 30 18043523030698500458",
                  "14289901 80 17603307050891740285",
                  "15375462 189 18261391109645007434",
                  "15775835 57 18411140229561183322",
                  "16945 1 18271512101103951030",
                  "18186145 218 18202002105762397941",
                  "20233049 118 15769779013980822954",
                  "20279233 1 12829496938783502996",
                  "20559304 39 18337666417534265178",
                  "20645477 70 17531516586592827251",
                  "21503847 285 18201446860890732488",
                  "22445834 79 18261104128372757418",
                  "2255824 54 18259989314098200836",
                  "22854114 111 18334853922392698544",
                  "23402539 116 17346595249213014949",
                  "23557571 272 16128664055031611025",
                  "23559900 14 17417259727437233975",
                  "31174 14 18409720764329159852",
                  "474 4 18116995700765712812",
                  "581208 293 17458343043812565698",
                  "7364860 26 18341892987686956110",
                  "81228 2 16412061063075773606"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 31166, 10, -2 },
                  { 754, 10, -2 },
                  { 172, 10, -2 },
                  { 123, 10, -2 },
                  { 481, 10, -2 },
                  { 18, 10, -2 },
                  { -36, 10, -2 },
                  { 16, 10, -2 },
                  { -145, 10, -2 },
                  { -87, 10, -2 },
                  { -44, 10, -2 },
                  { -39, 10, -2 },
                  { -28, 10, -2 },
                  { -73, 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 { 642454, 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 { 1799, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              156,
              133,
              147,
              109,
              150,
              16,
              149,
              137,
              144,
              134,
              152,
              160,
              60,
              163,
              104,
              141,
              122,
              165,
              154,
              102,
              143,
              15,
              96,
              119,
              166,
              157,
              115,
              170,
              71,
              153,
              158,
              139,
              92,
              54,
              128,
              151,
              140,
              79,
              155,
              97,
              73,
              68,
              48,
              168,
              131,
              169,
              94,
              27,
              162,
              132,
              70,
              93,
              76,
              110,
              127,
              65,
              83,
              164,
              146,
              161,
              142,
              56,
              86,
              67,
              91,
              171,
              69,
              125,
              159,
              103,
              29,
              136,
              118,
              117,
              148,
              49,
              108,
              82,
              124,
              116,
              28,
              129,
              167,
              107,
              100,
              74,
              114,
              77,
              81,
              99,
              72,
              75,
              50,
              26,
              80,
              130,
              113,
              101,
              105,
              39,
              61,
              120,
              87,
              145,
              11,
              46,
              111,
              13,
              66,
              22,
              126,
              95,
              35,
              85,
              89,
              90,
              43,
              4,
              20,
              138,
              52,
              84,
              25,
              123,
              38,
              121,
              63,
              98,
              6,
              135,
              47,
              42,
              40,
              62,
              88,
              64,
              31,
              19,
              57,
              78,
              23,
              44,
              2,
              59,
              112,
              14,
              17,
              53,
              3,
              24,
              106,
              32,
              45,
              12,
              30,
              21,
              41,
              18,
              10,
              58,
              5,
              34,
              51,
              55,
              33,
              37,
              9,
              36,
              8,
              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 {
          "23",
          "1 -0.36",
          "10 -0.15",
          "11 0.09",
          "12 -0.15",
          "13 -0.15",
          "14 -0.3",
          "15 0.42",
          "16 0.06",
          "2 -0.68",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.4",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "4 0.42",
          "5 0.28",
          "7 -0.29",
          "8 0.08",
          "9 -0.15"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}