PC-Compounds ::= {
  {
    id {
      id cid 67921103
    },
    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
      },
      element {
        s,
        si,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        10,
        14,
        3,
        15,
        19,
        20,
        13,
        12,
        17,
        49,
        18,
        50,
        18,
        10,
        11,
        12,
        10,
        12,
        13,
        24,
        25,
        14,
        18,
        26,
        16,
        27,
        17,
        28,
        21,
        22,
        23,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 13,
        bottom 12,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 8,
        bottom 9,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 14,
        bottom 18,
        below 26,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 9,
        bottom 16,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 11,
        bottom 17,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 24589, 10, -4 },
              { -31683, 10, -4 },
              { -21119, 10, -4 },
              { 3308, 10, -4 },
              { 32297, 10, -4 },
              { 52188, 10, -4 },
              { 41434, 10, -4 },
              { 19288, 10, -4 },
              { 1025, 10, -4 },
              { 15254, 10, -4 },
              { 31942, 10, -4 },
              { 7092, 10, -4 },
              { -10236, 10, -4 },
              { 34299, 10, -4 },
              { -48073, 10, -4 },
              { -5658, 10, -4 },
              { 29679, 10, -4 },
              { 42091, 10, -4 },
              { -24393, 10, -4 },
              { -35175, 10, -4 },
              { -54781, 10, -4 },
              { -45792, 10, -4 },
              { -57576, 10, -4 },
              { -196, 10, -3 },
              { 16858, 10, -4 },
              { 31558, 10, -4 },
              { -13389, 10, -4 },
              { 44833, 10, -4 },
              { -1955, 10, -4 },
              { 2054, 10, -4 },
              { -14175, 10, -4 },
              { 35268, 10, -4 },
              { 18991, 10, -4 },
              { -19928, 10, -4 },
              { -16711, 10, -4 },
              { -32044, 10, -4 },
              { -38661, 10, -4 },
              { -42802, 10, -4 },
              { -26148, 10, -4 },
              { -64233, 10, -4 },
              { -48439, 10, -4 },
              { -57111, 10, -4 },
              { -55285, 10, -4 },
              { -39199, 10, -4 },
              { -41328, 10, -4 },
              { -67214, 10, -4 },
              { -5973, 10, -3 },
              { -53637, 10, -4 },
              { 29406, 10, -4 },
              { 5895, 10, -3 }
            },
            y {
              { -9579, 10, -4 },
              { -3214, 10, -4 },
              { 9383, 10, -4 },
              { 1083, 10, -4 },
              { -35333, 10, -4 },
              { 10982, 10, -4 },
              { 19846, 10, -4 },
              { 6474, 10, -4 },
              { 2168, 10, -4 },
              { 4986, 10, -4 },
              { 949, 10, -4 },
              { 3293, 10, -4 },
              { 11836, 10, -4 },
              { -11568, 10, -4 },
              { -803, 10, -4 },
              { 26276, 10, -4 },
              { -24296, 10, -4 },
              { 11626, 10, -4 },
              { -19743, 10, -4 },
              { -4005, 10, -4 },
              { 12315, 10, -4 },
              { -87, 10, -4 },
              { -12593, 10, -4 },
              { -8111, 10, -4 },
              { 14005, 10, -4 },
              { -1248, 10, -4 },
              { 10921, 10, -4 },
              { -12629, 10, -4 },
              { 28194, 10, -4 },
              { 29185, 10, -4 },
              { 33034, 10, -4 },
              { -2572, 10, -3 },
              { -24107, 10, -4 },
              { -18987, 10, -4 },
              { -23135, 10, -4 },
              { -27543, 10, -4 },
              { 5669, 10, -4 },
              { -11512, 10, -4 },
              { -6773, 10, -4 },
              { 13935, 10, -4 },
              { 21054, 10, -4 },
              { 12184, 10, -4 },
              { 1407, 10, -4 },
              { 8236, 10, -4 },
              { -9304, 10, -4 },
              { -11118, 10, -4 },
              { -13566, 10, -4 },
              { -2218, 10, -3 },
              { -43325, 10, -4 },
              { 17913, 10, -4 }
            },
            z {
              { 17551, 10, -4 },
              { 3564, 10, -4 },
              { 374, 10, -4 },
              { -18996, 10, -4 },
              { 3348, 10, -4 },
              { -12989, 10, -4 },
              { 5048, 10, -4 },
              { -2488, 10, -4 },
              { 6397, 10, -4 },
              { 11504, 10, -4 },
              { -6625, 10, -4 },
              { -7718, 10, -4 },
              { 9267, 10, -4 },
              { 1917, 10, -4 },
              { -5343, 10, -4 },
              { 7498, 10, -4 },
              { -5124, 10, -4 },
              { -397, 10, -3 },
              { -1683, 10, -4 },
              { 22064, 10, -4 },
              { -701, 10, -4 },
              { -20608, 10, -4 },
              { -2289, 10, -4 },
              { 8673, 10, -4 },
              { 17437, 10, -4 },
              { -17354, 10, -4 },
              { 19731, 10, -4 },
              { 4754, 10, -4 },
              { -2629, 10, -4 },
              { 1467, 10, -3 },
              { 8915, 10, -4 },
              { -14434, 10, -4 },
              { -7519, 10, -4 },
              { -1164, 10, -3 },
              { 5308, 10, -4 },
              { -1974, 10, -4 },
              { 2579, 10, -3 },
              { 24304, 10, -4 },
              { 27592, 10, -4 },
              { -6021, 10, -4 },
              { -263, 10, -3 },
              { 10012, 10, -4 },
              { -25892, 10, -4 },
              { -23361, 10, -4 },
              { -24528, 10, -4 },
              { -7322, 10, -4 },
              { 8409, 10, -4 },
              { -5833, 10, -4 },
              { -1376, 10, -4 },
              { -1142, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "040C64CF00000001"
              },
              {
                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 { 569478, 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 { 49699, 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 {
                  "10366900 7 16702307853669521595",
                  "11545043 162 13470416538827394307",
                  "11796584 16 18201158759001166655",
                  "12011746 2 17489593380698611117",
                  "12107183 9 17765158263329599169",
                  "12236239 1 18113898269056366409",
                  "12553582 1 18271811241360193593",
                  "12633257 1 16988010383969733475",
                  "12788726 201 17632024044115153649",
                  "12916748 109 16081085970536460669",
                  "13073987 5 18411702080609476129",
                  "13224815 77 17203608181367942249",
                  "13533116 47 18340767057425510187",
                  "13544653 18 18410580569610895489",
                  "13583140 156 18269559497623942315",
                  "14289901 80 18342741780224353504",
                  "14341114 176 13973970930230370507",
                  "15183329 4 17989205911742907921",
                  "15375358 24 17095240341119831497",
                  "15537594 2 17988924500636916655",
                  "16752209 62 18339072667167847409",
                  "17349148 13 17418372515426021967",
                  "18186145 218 17313108523193377273",
                  "18222031 100 17203602701211484889",
                  "200 152 18413108364023028065",
                  "20281475 54 18131072593263533833",
                  "20645477 70 18334010566746295802",
                  "21033650 10 15285925671892636870",
                  "23402539 116 18273217491205330245",
                  "23557571 272 17458339711018171260",
                  "23559900 14 18409447003382504520",
                  "25222932 49 18128252488052641159",
                  "3004659 81 18334290929431893882",
                  "312423 11 18200319801400410792",
                  "3286 77 15913607263464660713",
                  "34797466 226 17313110765308724127",
                  "34934 24 18341046419035367392",
                  "351380 180 9367351435555883399",
                  "351380 3 17489588991505681311",
                  "4340502 62 18410850001699605834",
                  "46194498 28 17749390438006652447",
                  "465052 167 17704076213176668327",
                  "5283173 99 18261385607956178565",
                  "59755656 215 18335708234917866286",
                  "7164475 11 18267019462302172144",
                  "960060 61 18341607105678076293"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 46106, 10, -2 },
                  { 117, 10, -1 },
                  { 238, 10, -2 },
                  { 161, 10, -2 },
                  { 556, 10, -2 },
                  { 108, 10, -2 },
                  { 9, 10, -2 },
                  { 67, 10, -2 },
                  { -279, 10, -2 },
                  { -219, 10, -2 },
                  { 26, 10, -2 },
                  { 61, 10, -2 },
                  { 3, 10, -2 },
                  { -45, 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 { 911935, 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 { 2802, 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,
              134,
              105,
              91,
              161,
              170,
              89,
              103,
              11,
              187,
              208,
              157,
              2,
              93,
              58,
              106,
              46,
              136,
              62,
              101,
              74,
              88,
              26,
              189,
              73,
              131,
              24,
              212,
              217,
              154,
              69,
              178,
              209,
              8,
              214,
              81,
              50,
              21,
              13,
              51,
              33,
              202,
              32,
              116,
              90,
              158,
              174,
              175,
              86,
              142,
              108,
              171,
              99,
              125,
              12,
              194,
              111,
              60,
              180,
              61,
              87,
              104,
              185,
              146,
              155,
              78,
              85,
              196,
              98,
              130,
              166,
              150,
              84,
              177,
              172,
              137,
              168,
              64,
              129,
              7,
              118,
              14,
              16,
              220,
              128,
              186,
              5,
              97,
              188,
              218,
              148,
              42,
              205,
              211,
              197,
              169,
              110,
              37,
              54,
              139,
              145,
              149,
              30,
              59,
              122,
              179,
              216,
              192,
              25,
              138,
              132,
              107,
              163,
              176,
              213,
              55,
              195,
              124,
              82,
              83,
              20,
              215,
              23,
              113,
              66,
              22,
              156,
              190,
              100,
              126,
              27,
              182,
              127,
              63,
              210,
              181,
              71,
              40,
              6,
              119,
              75,
              31,
              159,
              123,
              41,
              191,
              68,
              39,
              9,
              18,
              121,
              152,
              19,
              52,
              193,
              221,
              53,
              49,
              77,
              47,
              162,
              48,
              165,
              28,
              167,
              135,
              102,
              117,
              67,
              183,
              199,
              92,
              65,
              43,
              144,
              57,
              173,
              207,
              114,
              10,
              4,
              143,
              45,
              164,
              147,
              95,
              34,
              203,
              112,
              120,
              3,
              15,
              200,
              80,
              160,
              184,
              70,
              153,
              204,
              94,
              76,
              109,
              29,
              219,
              17,
              79,
              44,
              151,
              36,
              140,
              201,
              35,
              141,
              38,
              133,
              56,
              72,
              206,
              96,
              115,
              198
            }
          }
        }
      }
    },
    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 {
          "21",
          "1 -0.45",
          "10 0.44",
          "11 0.36",
          "12 0.58",
          "13 0.28",
          "14 0.23",
          "15 -0.08",
          "17 0.28",
          "18 0.66",
          "19 -0.08",
          "2 0.54",
          "20 -0.08",
          "3 -0.58",
          "4 -0.57",
          "49 0.4",
          "5 -0.68",
          "50 0.5",
          "6 -0.65",
          "7 -0.57",
          "8 -0.59",
          "9 0.05"
        }
      },
      {
        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 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 6 7 18 anion",
          "4 15 21 22 23 hydrophobe",
          "4 8 9 10 12 rings",
          "7 1 8 9 10 11 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 5,
      atom-chiral-def 3,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}