PC-Compounds ::= {
  {
    id {
      id cid 71174673
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        30,
        31,
        8,
        21,
        9,
        22,
        10,
        55,
        11,
        56,
        12,
        13,
        18,
        10,
        14,
        37,
        11,
        15,
        38,
        12,
        39,
        13,
        40,
        41,
        42,
        43,
        44,
        16,
        45,
        46,
        17,
        47,
        48,
        19,
        49,
        50,
        20,
        51,
        52,
        23,
        53,
        54,
        21,
        24,
        22,
        25,
        26,
        27,
        28,
        29,
        30,
        57,
        31,
        58,
        32,
        59,
        33,
        60,
        34,
        61,
        35,
        62,
        32,
        33,
        63,
        64,
        36,
        65,
        36,
        66,
        67
      },
      order {
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 14,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 11,
        bottom 15,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 12,
        bottom 8,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 9,
        bottom 13,
        below 40,
        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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 29485, 10, -4 },
              { 60988, 10, -4 },
              { -1932, 10, -4 },
              { 12265, 10, -4 },
              { -29112, 10, -4 },
              { -166, 10, -3 },
              { -24219, 10, -4 },
              { -13168, 10, -4 },
              { 4674, 10, -4 },
              { -21556, 10, -4 },
              { -687, 10, -3 },
              { -31231, 10, -4 },
              { -18179, 10, -4 },
              { -2143, 10, -3 },
              { 13323, 10, -4 },
              { -1285, 10, -3 },
              { 24388, 10, -4 },
              { -3343, 10, -3 },
              { 738, 10, -4 },
              { 30749, 10, -4 },
              { 5413, 10, -4 },
              { 24372, 10, -4 },
              { -36078, 10, -4 },
              { 9026, 10, -4 },
              { 43116, 10, -4 },
              { 18022, 10, -4 },
              { 30476, 10, -4 },
              { -46665, 10, -4 },
              { -27943, 10, -4 },
              { 21666, 10, -4 },
              { 49135, 10, -4 },
              { 26143, 10, -4 },
              { 42835, 10, -4 },
              { -49118, 10, -4 },
              { -30393, 10, -4 },
              { -40981, 10, -4 },
              { -9101, 10, -4 },
              { 824, 10, -4 },
              { -15076, 10, -4 },
              { -1068, 10, -3 },
              { -38136, 10, -4 },
              { -37605, 10, -4 },
              { -14098, 10, -4 },
              { -25706, 10, -4 },
              { -30438, 10, -4 },
              { -24553, 10, -4 },
              { 7544, 10, -4 },
              { 18125, 10, -4 },
              { -17865, 10, -4 },
              { -11634, 10, -4 },
              { 31856, 10, -4 },
              { 20212, 10, -4 },
              { -42903, 10, -4 },
              { -29453, 10, -4 },
              { -22787, 10, -4 },
              { 5025, 10, -4 },
              { 5649, 10, -4 },
              { 48154, 10, -4 },
              { 21608, 10, -4 },
              { 25622, 10, -4 },
              { -53367, 10, -4 },
              { -19639, 10, -4 },
              { 35967, 10, -4 },
              { 47546, 10, -4 },
              { -57411, 10, -4 },
              { -24054, 10, -4 },
              { -42898, 10, -4 }
            },
            y {
              { -53976, 10, -4 },
              { 12965, 10, -4 },
              { -21061, 10, -4 },
              { 31032, 10, -4 },
              { -18865, 10, -4 },
              { 3889, 10, -3 },
              { 13534, 10, -4 },
              { -14679, 10, -4 },
              { 22429, 10, -4 },
              { -8418, 10, -4 },
              { 30669, 10, -4 },
              { 2284, 10, -4 },
              { 22075, 10, -4 },
              { -24664, 10, -4 },
              { 16864, 10, -4 },
              { -30258, 10, -4 },
              { 8259, 10, -4 },
              { 21208, 10, -4 },
              { -34071, 10, -4 },
              { 15235, 10, -4 },
              { -29236, 10, -4 },
              { 25998, 10, -4 },
              { 14337, 10, -4 },
              { -42367, 10, -4 },
              { 10819, 10, -4 },
              { -3298, 10, -3 },
              { 32482, 10, -4 },
              { 5329, 10, -4 },
              { 16983, 10, -4 },
              { -4599, 10, -3 },
              { 17228, 10, -4 },
              { -41331, 10, -4 },
              { 28076, 10, -4 },
              { -1034, 10, -4 },
              { 10621, 10, -4 },
              { 1613, 10, -4 },
              { -6882, 10, -4 },
              { 1434, 10, -3 },
              { -4412, 10, -4 },
              { 37524, 10, -4 },
              { -2782, 10, -4 },
              { 5729, 10, -4 },
              { 1638, 10, -3 },
              { 28579, 10, -4 },
              { -20153, 10, -4 },
              { -33119, 10, -4 },
              { 1085, 10, -3 },
              { 24986, 10, -4 },
              { -38942, 10, -4 },
              { -22688, 10, -4 },
              { 6051, 10, -4 },
              { -1245, 10, -4 },
              { 23212, 10, -4 },
              { 31143, 10, -4 },
              { -25224, 10, -4 },
              { 44747, 10, -4 },
              { -46099, 10, -4 },
              { 2384, 10, -4 },
              { -2936, 10, -3 },
              { 40936, 10, -4 },
              { 3395, 10, -4 },
              { 23952, 10, -4 },
              { -44185, 10, -4 },
              { 33084, 10, -4 },
              { -7987, 10, -4 },
              { 12675, 10, -4 },
              { -333, 10, -3 }
            },
            z {
              { 13747, 10, -4 },
              { 1716, 10, -3 },
              { -17127, 10, -4 },
              { -825, 10, -4 },
              { -28063, 10, -4 },
              { -25467, 10, -4 },
              { -10598, 10, -4 },
              { -10865, 10, -4 },
              { -9459, 10, -4 },
              { -21938, 10, -4 },
              { -15029, 10, -4 },
              { -16827, 10, -4 },
              { -20731, 10, -4 },
              { -2776, 10, -4 },
              { -20754, 10, -4 },
              { 85, 10, -2 },
              { -14787, 10, -4 },
              { -2188, 10, -4 },
              { 3368, 10, -4 },
              { -311, 10, -3 },
              { -8923, 10, -4 },
              { 3198, 10, -4 },
              { 10945, 10, -4 },
              { 11035, 10, -4 },
              { 1775, 10, -4 },
              { -13636, 10, -4 },
              { 13965, 10, -4 },
              { 12097, 10, -4 },
              { 21961, 10, -4 },
              { 6368, 10, -4 },
              { 12609, 10, -4 },
              { -5976, 10, -4 },
              { 18673, 10, -4 },
              { 24265, 10, -4 },
              { 34129, 10, -4 },
              { 35282, 10, -4 },
              { -432, 10, -3 },
              { -3141, 10, -4 },
              { -29798, 10, -4 },
              { -7386, 10, -4 },
              { -10094, 10, -4 },
              { -25098, 10, -4 },
              { -29142, 10, -4 },
              { -2542, 10, -3 },
              { 1484, 10, -4 },
              { -9041, 10, -4 },
              { -27839, 10, -4 },
              { -26363, 10, -4 },
              { 12924, 10, -4 },
              { 16345, 10, -4 },
              { -22498, 10, -4 },
              { -11284, 10, -4 },
              { -7396, 10, -4 },
              { 204, 10, -4 },
              { -31831, 10, -4 },
              { -21513, 10, -4 },
              { 2067, 10, -3 },
              { -2878, 10, -4 },
              { -23236, 10, -4 },
              { 18771, 10, -4 },
              { 3768, 10, -4 },
              { 21184, 10, -4 },
              { -9618, 10, -4 },
              { 27079, 10, -4 },
              { 25186, 10, -4 },
              { 42705, 10, -4 },
              { 44761, 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 "043E0A1100000001"
              },
              {
                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 { 999584, 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 { 6096, 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 {
                  "10032420 55 17393354034094505258",
                  "10305334 12 17703796946203986345",
                  "12422481 6 18335143102445929464",
                  "12788726 201 17263311899443629959",
                  "14020679 6 17987821694869581156",
                  "14028597 1 17845651581818159767",
                  "14705955 166 17413866862334981344",
                  "14955137 171 17624719867796605919",
                  "15444296 8 15430026639442688862",
                  "16067690 210 15984808321049558552",
                  "16112460 7 18272086098467618840",
                  "16120349 306 18341879823026715912",
                  "20764821 26 18189069718753072678",
                  "21796203 349 17838077913444857754",
                  "229767 44 18192988451292948898",
                  "3027735 51 18267567173890566471",
                  "35225 105 16908398243280009169",
                  "4112364 45 17342957940601054265",
                  "4616759 239 17334463479000730808",
                  "469060 322 18262517121621926341",
                  "508180 173 16050470038468812900",
                  "5265222 85 18334300868935926204",
                  "6004065 56 16756038491443735973",
                  "6376802 137 17125063691938029975"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69786, 10, -2 },
                  { 889, 10, -2 },
                  { 695, 10, -2 },
                  { 322, 10, -2 },
                  { 227, 10, -2 },
                  { 864, 10, -2 },
                  { -8, 10, -1 },
                  { -557, 10, -2 },
                  { -759, 10, -2 },
                  { 676, 10, -2 },
                  { -4, 10, -1 },
                  { -302, 10, -2 },
                  { -143, 10, -2 },
                  { 17, 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 { 1513004, 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 { 3816, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              45,
              19,
              100,
              76,
              39,
              98,
              93,
              81,
              9,
              44,
              102,
              47,
              94,
              8,
              3,
              103,
              67,
              70,
              34,
              96,
              43,
              91,
              97,
              41,
              42,
              53,
              24,
              35,
              23,
              82,
              48,
              55,
              80,
              72,
              16,
              10,
              77,
              104,
              11,
              62,
              58,
              75,
              83,
              46,
              27,
              22,
              38,
              73,
              88,
              28,
              79,
              21,
              85,
              63,
              31,
              99,
              32,
              33,
              26,
              86,
              50,
              60,
              57,
              92,
              30,
              68,
              5,
              78,
              59,
              64,
              87,
              89,
              14,
              66,
              69,
              13,
              29,
              84,
              65,
              36,
              95,
              101,
              71,
              90,
              18,
              17,
              51,
              105,
              6,
              7,
              4,
              37,
              49,
              25,
              61,
              54,
              40,
              2,
              15,
              12,
              74,
              56,
              20,
              52
            }
          }
        }
      }
    },
    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 {
          "47",
          "1 -0.19",
          "10 0.28",
          "11 0.28",
          "12 0.27",
          "13 0.27",
          "16 0.14",
          "17 0.14",
          "18 0.41",
          "19 -0.14",
          "2 -0.19",
          "20 -0.14",
          "21 0.08",
          "22 0.08",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.19",
          "31 0.19",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.36",
          "5 -0.68",
          "55 0.4",
          "56 0.4",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.68",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 -0.81",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 96, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 cation",
          "6 19 21 24 26 30 32 rings",
          "6 20 22 25 27 31 33 rings",
          "6 23 28 29 34 35 36 rings",
          "6 3 8 14 16 19 21 rings",
          "6 4 9 15 17 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 4,
      atom-chiral-def 2,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}