PC-Compounds ::= {
  {
    id {
      id cid 60189781
    },
    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,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        o,
        o,
        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,
        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,
        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,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        20,
        62,
        21,
        22,
        32,
        33,
        30,
        34,
        13,
        15,
        22,
        16,
        17,
        21,
        14,
        19,
        25,
        10,
        11,
        12,
        13,
        14,
        18,
        16,
        35,
        36,
        17,
        37,
        38,
        39,
        40,
        15,
        20,
        41,
        42,
        43,
        44,
        45,
        19,
        24,
        26,
        46,
        47,
        23,
        31,
        27,
        28,
        48,
        29,
        49,
        50,
        51,
        52,
        30,
        53,
        32,
        54,
        55,
        33,
        56,
        57,
        30,
        58,
        59,
        60,
        61,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 14,
        bottom 20,
        below 41,
        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,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { -4475, 10, -3 },
              { 45928, 10, -4 },
              { -4174, 10, -4 },
              { 66239, 10, -4 },
              { -31371, 10, -4 },
              { -16912, 10, -4 },
              { 27693, 10, -4 },
              { -35693, 10, -4 },
              { -1691, 10, -4 },
              { -14151, 10, -4 },
              { 6408, 10, -4 },
              { 7344, 10, -4 },
              { -6292, 10, -4 },
              { -26488, 10, -4 },
              { -29728, 10, -4 },
              { 1996, 10, -3 },
              { 21037, 10, -4 },
              { -15974, 10, -4 },
              { -29566, 10, -4 },
              { -38474, 10, -4 },
              { 40529, 10, -4 },
              { -14631, 10, -4 },
              { 47996, 10, -4 },
              { -7475, 10, -4 },
              { -49723, 10, -4 },
              { -35045, 10, -4 },
              { 6304, 10, -3 },
              { 44654, 10, -4 },
              { -12809, 10, -4 },
              { -2641, 10, -3 },
              { -25779, 10, -4 },
              { 69485, 10, -4 },
              { 52215, 10, -4 },
              { -45393, 10, -4 },
              { 8336, 10, -4 },
              { 619, 10, -4 },
              { 2294, 10, -4 },
              { 9014, 10, -4 },
              { -10411, 10, -4 },
              { 2152, 10, -4 },
              { -34976, 10, -4 },
              { 1879, 10, -3 },
              { 25423, 10, -4 },
              { 26655, 10, -4 },
              { 20149, 10, -4 },
              { -32695, 10, -4 },
              { -46391, 10, -4 },
              { 45391, 10, -4 },
              { 321, 10, -3 },
              { -55455, 10, -4 },
              { -51604, 10, -4 },
              { -52658, 10, -4 },
              { -45681, 10, -4 },
              { 67641, 10, -4 },
              { 6527, 10, -3 },
              { 33898, 10, -4 },
              { 47634, 10, -4 },
              { -6169, 10, -4 },
              { -34704, 10, -4 },
              { -2801, 10, -3 },
              { -22519, 10, -4 },
              { -50234, 10, -4 },
              { 66769, 10, -4 },
              { 80378, 10, -4 },
              { 50577, 10, -4 },
              { 48736, 10, -4 },
              { -47605, 10, -4 },
              { -48346, 10, -4 },
              { -51215, 10, -4 }
            },
            y {
              { 37294, 10, -4 },
              { -327, 10, -4 },
              { 45678, 10, -4 },
              { -19027, 10, -4 },
              { -52726, 10, -4 },
              { 27891, 10, -4 },
              { 937, 10, -3 },
              { -4088, 10, -4 },
              { 8587, 10, -4 },
              { 112, 10, -4 },
              { 3729, 10, -4 },
              { 7946, 10, -4 },
              { 23352, 10, -4 },
              { 5858, 10, -4 },
              { 20395, 10, -4 },
              { 10679, 10, -4 },
              { 14496, 10, -4 },
              { -14099, 10, -4 },
              { -16363, 10, -4 },
              { 2524, 10, -3 },
              { 3928, 10, -4 },
              { 39131, 10, -4 },
              { 3315, 10, -4 },
              { -25353, 10, -4 },
              { -2188, 10, -4 },
              { -29179, 10, -4 },
              { 4808, 10, -4 },
              { -9651, 10, -4 },
              { -38229, 10, -4 },
              { -40095, 10, -4 },
              { 4319, 10, -3 },
              { -8103, 10, -4 },
              { -21596, 10, -4 },
              { -53974, 10, -4 },
              { -7019, 10, -4 },
              { 5157, 10, -4 },
              { 1252, 10, -3 },
              { -2567, 10, -4 },
              { 24189, 10, -4 },
              { 30284, 10, -4 },
              { 22023, 10, -4 },
              { 21368, 10, -4 },
              { 6376, 10, -4 },
              { 12755, 10, -4 },
              { 25351, 10, -4 },
              { 27107, 10, -4 },
              { 18133, 10, -4 },
              { 11953, 10, -4 },
              { -24233, 10, -4 },
              { -3936, 10, -4 },
              { 7857, 10, -4 },
              { -9313, 10, -4 },
              { -30069, 10, -4 },
              { 7392, 10, -4 },
              { 13001, 10, -4 },
              { -11724, 10, -4 },
              { -841, 10, -3 },
              { -46811, 10, -4 },
              { 4614, 10, -3 },
              { 35136, 10, -4 },
              { 51849, 10, -4 },
              { 40246, 10, -4 },
              { -10611, 10, -4 },
              { -6969, 10, -4 },
              { -30366, 10, -4 },
              { -24165, 10, -4 },
              { -64676, 10, -4 },
              { -49485, 10, -4 },
              { -50075, 10, -4 }
            },
            z {
              { 6783, 10, -4 },
              { 17055, 10, -4 },
              { -929, 10, -3 },
              { -7575, 10, -4 },
              { -2059, 10, -4 },
              { -1362, 10, -4 },
              { 6405, 10, -4 },
              { -1372, 10, -4 },
              { 5098, 10, -4 },
              { 2838, 10, -4 },
              { 17428, 10, -4 },
              { -7527, 10, -4 },
              { 7846, 10, -4 },
              { 317, 10, -4 },
              { -865, 10, -4 },
              { 18755, 10, -4 },
              { -5615, 10, -4 },
              { 1954, 10, -4 },
              { -492, 10, -4 },
              { 10696, 10, -4 },
              { 6809, 10, -4 },
              { -9361, 10, -4 },
              { -6197, 10, -4 },
              { 2782, 10, -4 },
              { -4458, 10, -4 },
              { -1841, 10, -4 },
              { -3948, 10, -4 },
              { -13569, 10, -4 },
              { 1441, 10, -4 },
              { -792, 10, -4 },
              { -18678, 10, -4 },
              { 995, 10, -4 },
              { -7862, 10, -4 },
              { -4337, 10, -4 },
              { 16734, 10, -4 },
              { 26641, 10, -4 },
              { -16129, 10, -4 },
              { -10242, 10, -4 },
              { 17983, 10, -4 },
              { 7497, 10, -4 },
              { -1031, 10, -3 },
              { 20839, 10, -4 },
              { 27211, 10, -4 },
              { -14774, 10, -4 },
              { -4489, 10, -4 },
              { 19803, 10, -4 },
              { 13225, 10, -4 },
              { -12352, 10, -4 },
              { 4343, 10, -4 },
              { 4681, 10, -4 },
              { -8253, 10, -4 },
              { -12214, 10, -4 },
              { -364, 10, -3 },
              { -13578, 10, -4 },
              { 2985, 10, -4 },
              { -13482, 10, -4 },
              { -2406, 10, -3 },
              { 213, 10, -3 },
              { -13186, 10, -4 },
              { -2572, 10, -3 },
              { -24539, 10, -4 },
              { 14249, 10, -4 },
              { 11292, 10, -4 },
              { 838, 10, -4 },
              { -14208, 10, -4 },
              { 2209, 10, -4 },
              { -5042, 10, -4 },
              { -13882, 10, -4 },
              { 4083, 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 "03966C5500000001"
              },
              {
                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 { 975181, 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 { 61075, 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 {
                  "10165383 225 18126008165956710481",
                  "10319688 140 17329150681210867287",
                  "10411042 1 18123189279935422875",
                  "10940486 97 18261686895901440700",
                  "1100329 8 18194118741289376897",
                  "11014199 57 18193839464402316585",
                  "11796584 16 18342179913325584770",
                  "12788726 201 18186794764559639432",
                  "13140716 1 18052815034394490489",
                  "1361 87 17629230155447751054",
                  "13617811 41 18261106370482725829",
                  "13690498 29 18408328804494526158",
                  "13757389 114 18410303496991792981",
                  "13782708 43 17989487455027638966",
                  "14068700 686 18198340857213439264",
                  "14117953 113 18336259068942996013",
                  "14251757 5 18409451349868406400",
                  "14725015 67 18269833284757802226",
                  "14790565 3 17908995309228595713",
                  "14866123 147 18341901805313246507",
                  "14910302 57 18413100650646639608",
                  "14955137 171 18115885155777747793",
                  "15042514 8 18267585887448482507",
                  "15230672 131 18120656821711130598",
                  "15250474 111 18261664892905685442",
                  "15361156 5 18058724839972884548",
                  "15439362 3 17038659172213321892",
                  "15484559 13 13561827492462928102",
                  "15927050 60 18127127469019671399",
                  "16628084 112 18265042540796682607",
                  "17492 89 18123752216665871054",
                  "17909252 39 17762059147904174945",
                  "19958102 18 18338513019912466300",
                  "21033648 29 18196080050505740152",
                  "23559900 14 18270111456656060472",
                  "23572383 38 18060144185569017742",
                  "23576562 1 17824812581108004783",
                  "244849 19 17488442205083065218",
                  "24771750 20 17543072277495701477",
                  "255183 313 18269015119304379241",
                  "255183 451 17978790443555272575",
                  "3103668 31 18334284397619918119",
                  "3298306 158 18054218835242845550",
                  "4015057 19 17130965634602566696",
                  "4073 2 18342458137038004106",
                  "4394409 98 17255411423173101510",
                  "44062 13 18413674608485611650",
                  "4435113 14 17845387574341957214",
                  "5085150 59 18127962011135850154",
                  "508706 21 18341889671724595710",
                  "513202 73 18262817236387917843",
                  "5265222 85 18337966588762091348",
                  "56633871 153 18268441303089285363",
                  "59755656 520 18127975209106094937",
                  "613672 6 17908117112981521699",
                  "6669772 16 17981609264813784263",
                  "6700243 42 17840346420575401564",
                  "70251023 43 17760372484646553179",
                  "7399639 24 17840573023340607872",
                  "7970288 3 17979917434120590270"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 65541, 10, -2 },
                  { 1283, 10, -2 },
                  { 672, 10, -2 },
                  { 128, 10, -2 },
                  { 233, 10, -1 },
                  { 296, 10, -2 },
                  { -2, 10, -1 },
                  { 75, 10, -1 },
                  { 191, 10, -2 },
                  { -1266, 10, -2 },
                  { 213, 10, -2 },
                  { 65, 10, -2 },
                  { -87, 10, -2 },
                  { 49, 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 { 1412259, 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 { 3575, 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,
              11,
              17,
              28,
              3,
              26,
              8,
              4,
              16,
              10,
              7,
              15,
              21,
              19,
              27,
              18,
              25,
              24,
              13,
              20,
              6,
              22,
              14,
              12,
              2,
              23,
              5,
              9
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.68",
          "10 -0.18",
          "13 0.3",
          "14 -0.33",
          "15 0.48",
          "16 0.3",
          "17 0.3",
          "19 -0.15",
          "2 -0.57",
          "20 0.28",
          "21 0.57",
          "22 0.57",
          "23 0.06",
          "24 -0.15",
          "25 0.26",
          "26 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.08",
          "31 0.06",
          "32 0.28",
          "33 0.28",
          "34 0.28",
          "4 -0.56",
          "49 0.15",
          "5 -0.36",
          "53 0.15",
          "58 0.15",
          "6 -0.66",
          "62 0.4",
          "7 -0.66",
          "8 0.05",
          "9 0.18"
        }
      },
      {
        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 { 78, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 cation",
          "5 8 10 14 18 19 rings",
          "6 18 19 24 26 29 30 rings",
          "6 4 23 27 28 32 33 rings",
          "6 6 9 10 13 14 15 rings",
          "6 7 9 11 12 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}