PC-Compounds ::= {
  {
    id {
      id cid 60032678
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        n,
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        39
      },
      aid2 {
        40,
        40,
        40,
        41,
        41,
        41,
        26,
        29,
        13,
        15,
        42,
        14,
        15,
        18,
        26,
        48,
        23,
        29,
        51,
        14,
        17,
        19,
        16,
        21,
        22,
        18,
        43,
        20,
        20,
        44,
        45,
        24,
        46,
        25,
        47,
        24,
        25,
        49,
        50,
        27,
        30,
        32,
        29,
        33,
        35,
        31,
        52,
        36,
        40,
        37,
        53,
        34,
        54,
        38,
        41,
        39,
        55,
        37,
        56,
        57,
        39,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -100796, 10, -4 },
              { -117102, 10, -4 },
              { -100109, 10, -4 },
              { 117476, 10, -4 },
              { 99572, 10, -4 },
              { 102325, 10, -4 },
              { -55223, 10, -4 },
              { 56527, 10, -4 },
              { -7756, 10, -4 },
              { -2482, 10, -4 },
              { -5631, 10, -3 },
              { 56588, 10, -4 },
              { -19724, 10, -4 },
              { -16163, 10, -4 },
              { 2239, 10, -4 },
              { 16174, 10, -4 },
              { -32953, 10, -4 },
              { -42886, 10, -4 },
              { -26273, 10, -4 },
              { -39627, 10, -4 },
              { 2011, 10, -3 },
              { 25709, 10, -4 },
              { 43115, 10, -4 },
              { 3358, 10, -3 },
              { 3918, 10, -3 },
              { -61557, 10, -4 },
              { -76397, 10, -4 },
              { 77087, 10, -4 },
              { 62363, 10, -4 },
              { -82764, 10, -4 },
              { -96687, 10, -4 },
              { -83954, 10, -4 },
              { 83402, 10, -4 },
              { 97223, 10, -4 },
              { 84593, 10, -4 },
              { -104245, 10, -4 },
              { -97877, 10, -4 },
              { 10473, 10, -3 },
              { 98414, 10, -4 },
              { -103505, 10, -4 },
              { 103981, 10, -4 },
              { -6668, 10, -4 },
              { -34686, 10, -4 },
              { -23842, 10, -4 },
              { -47462, 10, -4 },
              { 12945, 10, -4 },
              { 22852, 10, -4 },
              { -62812, 10, -4 },
              { 35835, 10, -4 },
              { 465, 10, -2 },
              { 62754, 10, -4 },
              { -7697, 10, -3 },
              { -79429, 10, -4 },
              { 77836, 10, -4 },
              { 79872, 10, -4 },
              { -115098, 10, -4 },
              { -103763, 10, -4 },
              { 115503, 10, -4 },
              { 10426, 10, -3 }
            },
            y {
              { -27402, 10, -4 },
              { -23786, 10, -4 },
              { -35954, 10, -4 },
              { -4267, 10, -4 },
              { -7619, 10, -4 },
              { 11251, 10, -4 },
              { -9651, 10, -4 },
              { -19209, 10, -4 },
              { 5573, 10, -4 },
              { 27109, 10, -4 },
              { 13767, 10, -4 },
              { 412, 10, -4 },
              { 12232, 10, -4 },
              { 25657, 10, -4 },
              { 14884, 10, -4 },
              { 11173, 10, -4 },
              { 7801, 10, -4 },
              { 1761, 10, -3 },
              { 35375, 10, -4 },
              { 31157, 10, -4 },
              { -244, 10, -4 },
              { 19004, 10, -4 },
              { 4001, 10, -4 },
              { -3831, 10, -4 },
              { 15418, 10, -4 },
              { 813, 10, -4 },
              { -46, 10, -4 },
              { -11911, 10, -4 },
              { -10605, 10, -4 },
              { -11535, 10, -4 },
              { -12348, 10, -4 },
              { 1063, 10, -3 },
              { -6644, 10, -4 },
              { -7842, 10, -4 },
              { -18377, 10, -4 },
              { -1672, 10, -4 },
              { 9816, 10, -4 },
              { -1431, 10, -3 },
              { -19576, 10, -4 },
              { -24622, 10, -4 },
              { -2231, 10, -4 },
              { -4463, 10, -4 },
              { -2811, 10, -4 },
              { 45926, 10, -4 },
              { 38676, 10, -4 },
              { -6482, 10, -4 },
              { 27925, 10, -4 },
              { 215, 10, -2 },
              { -12778, 10, -4 },
              { 21609, 10, -4 },
              { 6974, 10, -4 },
              { -19896, 10, -4 },
              { 19608, 10, -4 },
              { -187, 10, -3 },
              { -22497, 10, -4 },
              { -2109, 10, -4 },
              { 18092, 10, -4 },
              { -15352, 10, -4 },
              { -246, 10, -2 }
            },
            z {
              { -20784, 10, -4 },
              { -6863, 10, -4 },
              { -865, 10, -4 },
              { -16171, 10, -4 },
              { -28045, 10, -4 },
              { -17715, 10, -4 },
              { 265, 10, -3 },
              { 16544, 10, -4 },
              { 2226, 10, -4 },
              { 689, 10, -4 },
              { 868, 10, -4 },
              { 3585, 10, -4 },
              { 1544, 10, -4 },
              { 589, 10, -4 },
              { 168, 10, -3 },
              { 2167, 10, -4 },
              { 1677, 10, -4 },
              { 788, 10, -4 },
              { -296, 10, -4 },
              { -182, 10, -4 },
              { 9149, 10, -4 },
              { -4339, 10, -4 },
              { 3116, 10, -4 },
              { 9623, 10, -4 },
              { -3865, 10, -4 },
              { 1763, 10, -4 },
              { 1888, 10, -4 },
              { 8474, 10, -4 },
              { 10041, 10, -4 },
              { -2805, 10, -4 },
              { -2652, 10, -4 },
              { 6736, 10, -4 },
              { -2792, 10, -4 },
              { -424, 10, -3 },
              { 18294, 10, -4 },
              { 2194, 10, -4 },
              { 6889, 10, -4 },
              { 5578, 10, -4 },
              { 16846, 10, -4 },
              { -7689, 10, -4 },
              { -16295, 10, -4 },
              { 287, 10, -3 },
              { 2448, 10, -4 },
              { -1052, 10, -4 },
              { -865, 10, -4 },
              { 14436, 10, -4 },
              { -9861, 10, -4 },
              { -219, 10, -4 },
              { 1525, 10, -3 },
              { -899, 10, -3 },
              { -1123, 10, -4 },
              { -6651, 10, -4 },
              { 10836, 10, -4 },
              { -10808, 10, -4 },
              { 27173, 10, -4 },
              { 2415, 10, -4 },
              { 10742, 10, -4 },
              { 4643, 10, -4 },
              { 24498, 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 "039406A600000007"
              },
              {
                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 { 1090379, 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 { 5593, 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 {
                  "10100884 174 18408881854511810339",
                  "10162869 55 17458349629031275356",
                  "10533779 47 15339123416869278478",
                  "11061554 47 11025796509109064158",
                  "11456790 92 16774076280792660593",
                  "11672396 167 18341606071825646455",
                  "12013929 94 18412545413874161864",
                  "12089408 11 18040719109214080888",
                  "12498461 61 18059569214307946767",
                  "12539745 222 17917713470750161641",
                  "12559415 90 11314307265431568022",
                  "13248334 5 17975974586378628749",
                  "14344974 52 13695881341142219761",
                  "14918687 75 18412260648957783601",
                  "15065858 18 17489584554276885449",
                  "15219723 13 13830137153234744212",
                  "15247644 1 17846782901367770798",
                  "15274700 232 18337393846816985291",
                  "15274700 259 14562531800098612110",
                  "15461852 350 18409451345884896280",
                  "155225 1 9151173164864265955",
                  "15538507 75 10375879555014730044",
                  "15890870 6 17967251983602138075",
                  "1818759 1 18272369754723252084",
                  "19302320 297 12895064142149059394",
                  "20105231 36 18130508548879734126",
                  "21792965 169 18260545637054351949",
                  "21895431 317 18261103020641065098",
                  "21927370 108 16988843843917619496",
                  "232437 2 18409166606289487457",
                  "23528940 14 18410848829200427962",
                  "2851757 41 18336265743522828731",
                  "335352 9 18113339708765217776",
                  "3986486 107 13839981106586309815",
                  "42767 2 18040152903110602485",
                  "4339292 15 18411414012668295749",
                  "4353968 344 18410004422225390997",
                  "44280117 145 18335700486829480797",
                  "44389302 135 18272367525588415491",
                  "4760202 70 17967258581684097868",
                  "54039377 194 18407757041452699853",
                  "57303763 39 18201998876221337014",
                  "6057620 51 17968096370547015880",
                  "636775 8 18411419506021190101",
                  "9962374 69 18334856125495040009"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 76846, 10, -2 },
                  { 5254, 10, -2 },
                  { 315, 10, -2 },
                  { 136, 10, -2 },
                  { 528, 10, -2 },
                  { 22, 10, -2 },
                  { -59, 10, -2 },
                  { -4435, 10, -2 },
                  { -1378, 10, -2 },
                  { -713, 10, -2 },
                  { -21, 10, -2 },
                  { 411, 10, -2 },
                  { -7, 10, -1 },
                  { -504, 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 { 1716942, 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 { 4088, 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 {
              7,
              10,
              37,
              26,
              46,
              51,
              43,
              24,
              18,
              8,
              42,
              23,
              2,
              11,
              48,
              47,
              5,
              44,
              34,
              15,
              29,
              3,
              39,
              21,
              38,
              49,
              32,
              4,
              50,
              16,
              13,
              22,
              30,
              17,
              33,
              20,
              27,
              9,
              40,
              41,
              36,
              45,
              14,
              12,
              52,
              35,
              28,
              25,
              1,
              31,
              19,
              6
            }
          }
        }
      }
    },
    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 {
          "59",
          "1 -0.34",
          "10 -0.57",
          "11 -0.55",
          "12 -0.55",
          "13 -0.15",
          "14 0.23",
          "15 0.13",
          "16 0.05",
          "17 -0.15",
          "18 0.12",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.12",
          "24 -0.15",
          "25 -0.15",
          "26 0.54",
          "27 0.09",
          "28 0.09",
          "29 0.54",
          "3 -0.34",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.34",
          "40 1.16",
          "41 1.16",
          "42 0.27",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.37",
          "49 0.15",
          "5 -0.34",
          "50 0.15",
          "51 0.37",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.34",
          "7 -0.57",
          "8 -0.57",
          "9 0.03"
        }
      },
      {
        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 { 9, 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 {
          "11",
          "1 11 donor",
          "1 12 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "3 9 10 15 cation",
          "5 9 10 13 14 15 rings",
          "6 13 14 17 18 19 20 rings",
          "6 16 21 22 23 24 25 rings",
          "6 27 30 31 32 36 37 rings",
          "6 28 33 34 35 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 14
    }
  }
}