PC-Compounds ::= {
  {
    id {
      id cid 73707426
    },
    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,
        70,
        71,
        72,
        73
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        26,
        72,
        27,
        73,
        4,
        5,
        8,
        11,
        6,
        9,
        30,
        7,
        10,
        31,
        7,
        32,
        33,
        34,
        35,
        12,
        36,
        37,
        14,
        15,
        38,
        13,
        16,
        39,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        17,
        46,
        47,
        48,
        49,
        50,
        19,
        51,
        18,
        52,
        53,
        20,
        54,
        55,
        21,
        56,
        24,
        25,
        57,
        22,
        23,
        26,
        58,
        59,
        27,
        29,
        60,
        61,
        62,
        63,
        64,
        65,
        28,
        66,
        28,
        67,
        68,
        69,
        70,
        71
      },
      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,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 6,
        bottom 9,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 10,
        bottom 7,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 14,
        bottom 15,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 1,
        top 28,
        bottom 22,
        below 66,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 2,
        top 28,
        bottom 23,
        below 67,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 10,
        ltop 5,
        lbottom 13,
        right 16,
        rtop 51,
        rbottom 19,
        parity opposite,
        type planar
      },
      planar {
        left 19,
        ltop 16,
        lbottom 56,
        right 21,
        rtop 22,
        rbottom 23,
        parity same,
        type planar
      }
    },
    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,
          70,
          71,
          72,
          73
        },
        conformers {
          {
            x {
              { 75076, 10, -4 },
              { 55734, 10, -4 },
              { -16513, 10, -4 },
              { -26138, 10, -4 },
              { -5044, 10, -4 },
              { -16788, 10, -4 },
              { -2737, 10, -4 },
              { -22061, 10, -4 },
              { -37445, 10, -4 },
              { 607, 10, -3 },
              { -12083, 10, -4 },
              { -11034, 10, -4 },
              { 1338, 10, -4 },
              { -46801, 10, -4 },
              { -45633, 10, -4 },
              { 18878, 10, -4 },
              { -53112, 10, -4 },
              { -61905, 10, -4 },
              { 29235, 10, -4 },
              { -69105, 10, -4 },
              { 42064, 10, -4 },
              { 52719, 10, -4 },
              { 46818, 10, -4 },
              { -58774, 10, -4 },
              { -78079, 10, -4 },
              { 64914, 10, -4 },
              { 59278, 10, -4 },
              { 70213, 10, -4 },
              { 40913, 10, -4 },
              { -30386, 10, -4 },
              { -8897, 10, -4 },
              { -20144, 10, -4 },
              { -16436, 10, -4 },
              { 3821, 10, -4 },
              { 1777, 10, -4 },
              { -29818, 10, -4 },
              { -2629, 10, -3 },
              { -334, 10, -2 },
              { -9196, 10, -4 },
              { -20118, 10, -4 },
              { -3488, 10, -4 },
              { -15148, 10, -4 },
              { -7988, 10, -4 },
              { 8669, 10, -4 },
              { -1352, 10, -4 },
              { -41886, 10, -4 },
              { -54976, 10, -4 },
              { -48839, 10, -4 },
              { -54568, 10, -4 },
              { -39834, 10, -4 },
              { 21351, 10, -4 },
              { -59408, 10, -4 },
              { -45512, 10, -4 },
              { -55742, 10, -4 },
              { -69499, 10, -4 },
              { 26974, 10, -4 },
              { -75425, 10, -4 },
              { 48872, 10, -4 },
              { 55819, 10, -4 },
              { -51404, 10, -4 },
              { -63663, 10, -4 },
              { -53451, 10, -4 },
              { -72257, 10, -4 },
              { -83297, 10, -4 },
              { -85645, 10, -4 },
              { 62261, 10, -4 },
              { 63259, 10, -4 },
              { 78608, 10, -4 },
              { 74301, 10, -4 },
              { 44812, 10, -4 },
              { 32434, 10, -4 },
              { 82738, 10, -4 },
              { 63796, 10, -4 }
            },
            y {
              { -23264, 10, -4 },
              { 8102, 10, -4 },
              { 5811, 10, -4 },
              { 16078, 10, -4 },
              { 6171, 10, -4 },
              { 27336, 10, -4 },
              { 21139, 10, -4 },
              { -8563, 10, -4 },
              { 21227, 10, -4 },
              { -3241, 10, -4 },
              { 10322, 10, -4 },
              { -18773, 10, -4 },
              { -17549, 10, -4 },
              { 9976, 10, -4 },
              { 31703, 10, -4 },
              { 28, 10, -3 },
              { 1906, 10, -4 },
              { -9694, 10, -4 },
              { -9105, 10, -4 },
              { -17796, 10, -4 },
              { -5584, 10, -4 },
              { -15742, 10, -4 },
              { 8158, 10, -4 },
              { -2402, 10, -3 },
              { -28744, 10, -4 },
              { -14492, 10, -4 },
              { 9911, 10, -4 },
              { -11, 10, -3 },
              { 18558, 10, -4 },
              { 11619, 10, -4 },
              { 2364, 10, -4 },
              { 31133, 10, -4 },
              { 35831, 10, -4 },
              { 25465, 10, -4 },
              { 23192, 10, -4 },
              { -9939, 10, -4 },
              { -11399, 10, -4 },
              { 26262, 10, -4 },
              { 20878, 10, -4 },
              { 8954, 10, -4 },
              { 4625, 10, -4 },
              { -28901, 10, -4 },
              { -1763, 10, -3 },
              { -24635, 10, -4 },
              { -2122, 10, -3 },
              { 3621, 10, -4 },
              { 14629, 10, -4 },
              { 28092, 10, -4 },
              { 34589, 10, -4 },
              { 40854, 10, -4 },
              { 10592, 10, -4 },
              { 8501, 10, -4 },
              { -2075, 10, -4 },
              { -16485, 10, -4 },
              { -5627, 10, -4 },
              { -19611, 10, -4 },
              { -10974, 10, -4 },
              { -26006, 10, -4 },
              { -14432, 10, -4 },
              { -29979, 10, -4 },
              { -30605, 10, -4 },
              { -16387, 10, -4 },
              { -36, 10, -1 },
              { -3414, 10, -3 },
              { -24425, 10, -4 },
              { -17644, 10, -4 },
              { 20081, 10, -4 },
              { 514, 10, -4 },
              { 2368, 10, -4 },
              { 28623, 10, -4 },
              { 17458, 10, -4 },
              { -2234, 10, -3 },
              { 9333, 10, -4 }
            },
            z {
              { -3114, 10, -4 },
              { 19306, 10, -4 },
              { -3749, 10, -4 },
              { 2703, 10, -4 },
              { 6653, 10, -4 },
              { 7689, 10, -4 },
              { 8821, 10, -4 },
              { -4398, 10, -4 },
              { -6089, 10, -4 },
              { 2877, 10, -4 },
              { -17905, 10, -4 },
              { -7731, 10, -4 },
              { 1313, 10, -4 },
              { -11018, 10, -4 },
              { 1552, 10, -4 },
              { 1086, 10, -4 },
              { 373, 10, -4 },
              { -4485, 10, -4 },
              { -2452, 10, -4 },
              { 6461, 10, -4 },
              { -4247, 10, -4 },
              { -7526, 10, -4 },
              { -2784, 10, -4 },
              { 15901, 10, -4 },
              { 685, 10, -4 },
              { 1636, 10, -4 },
              { 5589, 10, -4 },
              { 1747, 10, -4 },
              { -8894, 10, -4 },
              { 11804, 10, -4 },
              { 16264, 10, -4 },
              { 17406, 10, -4 },
              { 774, 10, -4 },
              { 1182, 10, -4 },
              { 18584, 10, -4 },
              { -11896, 10, -4 },
              { 5311, 10, -4 },
              { -14956, 10, -4 },
              { -18209, 10, -4 },
              { -25215, 10, -4 },
              { -21573, 10, -4 },
              { -6836, 10, -4 },
              { -18205, 10, -4 },
              { -2508, 10, -4 },
              { 11313, 10, -4 },
              { -1838, 10, -3 },
              { -16708, 10, -4 },
              { 11378, 10, -4 },
              { -4092, 10, -4 },
              { 3151, 10, -4 },
              { 316, 10, -3 },
              { 646, 10, -3 },
              { 7054, 10, -4 },
              { -10523, 10, -4 },
              { -11292, 10, -4 },
              { -3661, 10, -4 },
              { 12283, 10, -4 },
              { -6938, 10, -4 },
              { -17987, 10, -4 },
              { 10409, 10, -4 },
              { 23168, 10, -4 },
              { 21654, 10, -4 },
              { -5095, 10, -4 },
              { 8658, 10, -4 },
              { -5947, 10, -4 },
              { 11801, 10, -4 },
              { 4616, 10, -4 },
              { 8783, 10, -4 },
              { -8138, 10, -4 },
              { -7711, 10, -4 },
              { -15575, 10, -4 },
              { 2802, 10, -4 },
              { 24602, 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 "0464AFA200000002"
              },
              {
                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 { 830534, 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 { 50806, 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 {
                  "10050765 1 18194966236462346451",
                  "10076449 9 18272376411664065571",
                  "11135926 11 18260825970018348975",
                  "11672396 43 18342185423536712142",
                  "12166972 35 18187087252196727780",
                  "12236239 1 18337108969550046548",
                  "13533116 47 18059570240614934086",
                  "13631057 29 18334293172158949555",
                  "13782708 43 18260830392773912482",
                  "15064986 266 18411990148165787556",
                  "18335252 98 18341334474197465506",
                  "18608769 82 18341610447068193755",
                  "19611394 137 18410298050978289707",
                  "21130935 74 18338796707230201762",
                  "21236236 1 18412827963231025761",
                  "21267235 1 18413111658442162382",
                  "22149856 69 18200888326569561963",
                  "23522609 53 14620230930906124952",
                  "23559900 14 18202272599193535176",
                  "23569917 315 18335706014299507298",
                  "23569943 247 17756422669845347394",
                  "3383291 50 18408882966439042819",
                  "34797466 226 17203612606081328860",
                  "3545911 37 18342736296131332396",
                  "4258327 124 17169289202835551046",
                  "484989 97 18412829088127309624",
                  "5104073 3 18270399382356781683",
                  "58083652 198 16200137808068331721",
                  "59755656 520 17894630322992890826",
                  "6328613 192 9223231845202138511",
                  "9996256 80 18409730655485634358",
                  "999808 66 18410296930529927683"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58507, 10, -2 },
                  { 2073, 10, -2 },
                  { 316, 10, -2 },
                  { 116, 10, -2 },
                  { 716, 10, -2 },
                  { 43, 10, -2 },
                  { 8, 10, -2 },
                  { -1297, 10, -2 },
                  { 22, 10, -1 },
                  { -434, 10, -2 },
                  { 36, 10, -2 },
                  { -19, 10, -2 },
                  { 14, 10, -2 },
                  { 142, 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 { 1199698, 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 { 3381, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              3,
              16,
              22,
              19,
              13,
              12,
              7,
              10,
              20,
              15,
              8,
              21,
              14,
              1,
              17,
              11,
              9,
              5,
              18,
              4,
              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 {
          "19",
          "1 -0.68",
          "10 -0.28",
          "13 0.14",
          "16 -0.15",
          "19 -0.15",
          "2 -0.68",
          "21 -0.14",
          "22 0.14",
          "23 -0.14",
          "26 0.28",
          "27 0.42",
          "29 -0.3",
          "5 0.14",
          "51 0.15",
          "56 0.15",
          "70 0.15",
          "71 0.15",
          "72 0.4",
          "73 0.4"
        }
      },
      {
        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 { 8, 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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "3 20 24 25 hydrophobe",
          "5 3 4 5 6 7 rings",
          "5 9 14 17 18 20 hydrophobe",
          "6 21 22 23 26 27 28 rings",
          "6 3 5 8 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}