PC-Compounds ::= {
  {
    id {
      id cid 70605151
    },
    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
      },
      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,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        8,
        10,
        14,
        19,
        44,
        19,
        20,
        9,
        10,
        14,
        11,
        20,
        43,
        9,
        12,
        13,
        19,
        28,
        11,
        29,
        14,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        17,
        35,
        36,
        18,
        37,
        38,
        18,
        39,
        40,
        41,
        42,
        21,
        22,
        45,
        46,
        23,
        24,
        25,
        47,
        26,
        48,
        27,
        49,
        27,
        50,
        51
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 8,
        bottom 19,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 11,
        bottom 6,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 7,
        top 10,
        bottom 14,
        below 30,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -14668, 10, -4 },
              { -731, 10, -3 },
              { -42023, 10, -4 },
              { -23068, 10, -4 },
              { 26904, 10, -4 },
              { -11028, 10, -4 },
              { 1876, 10, -3 },
              { -28296, 10, -4 },
              { -2535, 10, -3 },
              { -2677, 10, -4 },
              { 4781, 10, -4 },
              { -41936, 10, -4 },
              { -2634, 10, -3 },
              { -4886, 10, -4 },
              { -47309, 10, -4 },
              { -38741, 10, -4 },
              { -55537, 10, -4 },
              { -47501, 10, -4 },
              { -29677, 10, -4 },
              { 28796, 10, -4 },
              { 42363, 10, -4 },
              { 48467, 10, -4 },
              { 45947, 10, -4 },
              { 56644, 10, -4 },
              { 51603, 10, -4 },
              { 62301, 10, -4 },
              { 59781, 10, -4 },
              { -29837, 10, -4 },
              { 2982, 10, -4 },
              { 3605, 10, -4 },
              { -41306, 10, -4 },
              { -49427, 10, -4 },
              { -18297, 10, -4 },
              { -22817, 10, -4 },
              { -53997, 10, -4 },
              { -39319, 10, -4 },
              { -35263, 10, -4 },
              { -44657, 10, -4 },
              { -609, 10, -2 },
              { -6326, 10, -3 },
              { -54579, 10, -4 },
              { -41336, 10, -4 },
              { 21386, 10, -4 },
              { -4506, 10, -3 },
              { 41871, 10, -4 },
              { 48926, 10, -4 },
              { 39574, 10, -4 },
              { 5867, 10, -3 },
              { 49636, 10, -4 },
              { 68664, 10, -4 },
              { 64184, 10, -4 }
            },
            y {
              { 2217, 10, -4 },
              { -35925, 10, -4 },
              { -15837, 10, -4 },
              { -6045, 10, -4 },
              { -2625, 10, -4 },
              { -12618, 10, -4 },
              { -176, 10, -2 },
              { 2547, 10, -4 },
              { -10443, 10, -4 },
              { -4372, 10, -4 },
              { -17205, 10, -4 },
              { 1302, 10, -4 },
              { 15603, 10, -4 },
              { -24416, 10, -4 },
              { 14075, 10, -4 },
              { 20703, 10, -4 },
              { 22603, 10, -4 },
              { 29765, 10, -4 },
              { -10393, 10, -4 },
              { -1015, 10, -3 },
              { -12378, 10, -4 },
              { 207, 10, -4 },
              { 3927, 10, -4 },
              { 8145, 10, -4 },
              { 15585, 10, -4 },
              { 19803, 10, -4 },
              { 23523, 10, -4 },
              { -19191, 10, -4 },
              { 3169, 10, -4 },
              { -20518, 10, -4 },
              { -6473, 10, -4 },
              { -2437, 10, -4 },
              { 1424, 10, -3 },
              { 23703, 10, -4 },
              { 11079, 10, -4 },
              { 19996, 10, -4 },
              { 26718, 10, -4 },
              { 12532, 10, -4 },
              { 30201, 10, -4 },
              { 16409, 10, -4 },
              { 34989, 10, -4 },
              { 37574, 10, -4 },
              { -23536, 10, -4 },
              { -1586, 10, -3 },
              { -19976, 10, -4 },
              { -16643, 10, -4 },
              { -2167, 10, -4 },
              { 5364, 10, -4 },
              { 18485, 10, -4 },
              { 25987, 10, -4 },
              { 32602, 10, -4 }
            },
            z {
              { 17871, 10, -4 },
              { -2811, 10, -4 },
              { -18741, 10, -4 },
              { -26766, 10, -4 },
              { 21157, 10, -4 },
              { -3021, 10, -4 },
              { 5408, 10, -4 },
              { 4863, 10, -4 },
              { -3138, 10, -4 },
              { 5739, 10, -4 },
              { 9641, 10, -4 },
              { 11937, 10, -4 },
              { -3221, 10, -4 },
              { 4, 10, -3 },
              { 18432, 10, -4 },
              { -10633, 10, -4 },
              { 8797, 10, -4 },
              { -1995, 10, -4 },
              { -17453, 10, -4 },
              { 11634, 10, -4 },
              { 5243, 10, -4 },
              { -334, 10, -4 },
              { -13538, 10, -4 },
              { 7709, 10, -4 },
              { -18703, 10, -4 },
              { 2546, 10, -4 },
              { -1066, 10, -3 },
              { 1782, 10, -4 },
              { 179, 10, -4 },
              { 20023, 10, -4 },
              { 19682, 10, -4 },
              { 4836, 10, -4 },
              { -10563, 10, -4 },
              { 3313, 10, -4 },
              { 26605, 10, -4 },
              { 2302, 10, -3 },
              { -19131, 10, -4 },
              { -14873, 10, -4 },
              { 14621, 10, -4 },
              { 4066, 10, -4 },
              { -8555, 10, -4 },
              { 2628, 10, -4 },
              { -2423, 10, -4 },
              { -28069, 10, -4 },
              { -265, 10, -3 },
              { 12938, 10, -4 },
              { -19891, 10, -4 },
              { 18017, 10, -4 },
              { -28983, 10, -4 },
              { 8808, 10, -4 },
              { -14679, 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 "0435595F00000001"
              },
              {
                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 { 723754, 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 { 54514, 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 {
                  "10319926 262 13912592832714420474",
                  "11135609 201 18260831539804688968",
                  "11796584 16 12750945577585043852",
                  "12390115 104 18202006512604494299",
                  "12422481 6 17168430354751553100",
                  "12616971 3 18335977576348397170",
                  "12760667 363 9943808871859860736",
                  "13383661 66 12820434858674584101",
                  "13583140 156 16370712717253804778",
                  "13782708 43 11022950948122353617",
                  "13828863 39 17967824850507794852",
                  "14790565 3 18409452461943351600",
                  "14840074 17 18040723579731652292",
                  "14848178 5 10087634884383324336",
                  "14950920 106 16298379115996362936",
                  "15163728 17 18271530801302082038",
                  "15183329 4 16486978354035053608",
                  "15188451 53 11819275593774193072",
                  "15338160 23 18261122919224040475",
                  "15342168 16 18335986371929768003",
                  "15475509 8 14907899324178971265",
                  "15575132 122 18408609140951702841",
                  "18393751 57 17895202073940599803",
                  "21033648 29 15140956214726615255",
                  "21120745 212 17975423730319110475",
                  "21302155 148 18333737892178777465",
                  "21756936 100 18408605889661226218",
                  "21864079 5 18261390005922775686",
                  "22849339 104 16630516362983526183",
                  "23559900 14 17826516552572944523",
                  "23569914 2 17026238251189158132",
                  "249057 25 18263342790235204434",
                  "255183 451 16911415367975738263",
                  "2838139 119 18115018606901608356",
                  "312425 54 10881667023693033660",
                  "3459 110 16588319322622671385",
                  "3472631 163 18412832395452808436",
                  "392239 28 15285646516092770568",
                  "437795 70 15482396339450383025",
                  "46194498 28 16557332963775903432",
                  "5104073 3 14635135777520430864",
                  "550186 72 18407764742334966409",
                  "57724786 102 18187643557983136218",
                  "59682541 52 15769219310748630564",
                  "6034566 193 18409168809586611143",
                  "633830 44 18188205395102528706",
                  "7237137 82 17988637523711712159",
                  "7808743 9 18409167735923999578",
                  "960060 61 15123513597414677352"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52606, 10, -2 },
                  { 1513, 10, -2 },
                  { 311, 10, -2 },
                  { 197, 10, -2 },
                  { 1549, 10, -2 },
                  { 13, 10, -2 },
                  { 55, 10, -2 },
                  { -1355, 10, -2 },
                  { 62, 10, -2 },
                  { -111, 10, -2 },
                  { 57, 10, -2 },
                  { -97, 10, -2 },
                  { 6, 10, -2 },
                  { -232, 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 { 1105242, 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 { 2962, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              132,
              173,
              102,
              20,
              88,
              100,
              46,
              76,
              163,
              122,
              160,
              133,
              179,
              159,
              178,
              55,
              149,
              115,
              126,
              63,
              174,
              150,
              68,
              134,
              130,
              137,
              183,
              57,
              25,
              35,
              27,
              181,
              131,
              165,
              118,
              127,
              82,
              94,
              151,
              177,
              24,
              143,
              136,
              124,
              109,
              89,
              103,
              139,
              154,
              37,
              34,
              79,
              43,
              113,
              121,
              106,
              75,
              47,
              98,
              110,
              128,
              36,
              164,
              90,
              6,
              85,
              60,
              50,
              141,
              176,
              158,
              96,
              146,
              77,
              120,
              185,
              157,
              3,
              17,
              15,
              23,
              171,
              144,
              92,
              91,
              156,
              186,
              112,
              33,
              87,
              86,
              80,
              153,
              56,
              22,
              99,
              9,
              81,
              30,
              45,
              29,
              161,
              172,
              117,
              83,
              167,
              170,
              69,
              53,
              166,
              54,
              61,
              95,
              18,
              5,
              123,
              71,
              51,
              62,
              10,
              184,
              42,
              70,
              138,
              11,
              107,
              26,
              93,
              49,
              168,
              12,
              180,
              125,
              52,
              72,
              74,
              48,
              19,
              175,
              78,
              97,
              135,
              105,
              182,
              73,
              65,
              111,
              39,
              28,
              31,
              64,
              104,
              188,
              59,
              169,
              14,
              2,
              114,
              41,
              21,
              148,
              187,
              101,
              108,
              140,
              142,
              8,
              129,
              67,
              66,
              4,
              162,
              155,
              145,
              58,
              84,
              147,
              7,
              38,
              116,
              152,
              119,
              40,
              32,
              13,
              44,
              16
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.45",
          "10 0.44",
          "11 0.28",
          "14 0.58",
          "19 0.66",
          "2 -0.57",
          "20 0.57",
          "21 0.2",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.65",
          "4 -0.57",
          "43 0.37",
          "44 0.5",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "6 -0.59",
          "7 -0.65",
          "8 0.23",
          "9 0.36"
        }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "3 3 4 19 anion",
          "4 6 10 11 14 rings",
          "6 22 23 24 25 26 27 rings",
          "7 1 6 8 9 10 11 14 rings",
          "7 8 12 13 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 3,
      atom-chiral-def 1,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}