PC-Compounds ::= {
  {
    id {
      id cid 70522714
    },
    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
      },
      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,
        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,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        15,
        18,
        22,
        27,
        24,
        28,
        26,
        29,
        9,
        10,
        11,
        13,
        14,
        18,
        15,
        46,
        47,
        12,
        15,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        16,
        17,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        19,
        20,
        48,
        21,
        49,
        22,
        23,
        24,
        25,
        50,
        26,
        26,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 15,
        below 30,
        parity any,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 18,
        lbottom 48,
        right 20,
        rtop 49,
        rbottom 21,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { 57638, 10, -4 },
              { 1664, 10, -4 },
              { -44655, 10, -4 },
              { -67243, 10, -4 },
              { -65027, 10, -4 },
              { 43518, 10, -4 },
              { 16856, 10, -4 },
              { 63072, 10, -4 },
              { 54906, 10, -4 },
              { 39927, 10, -4 },
              { 31988, 10, -4 },
              { 67052, 10, -4 },
              { 2837, 10, -3 },
              { 20068, 10, -4 },
              { 5859, 10, -3 },
              { 78159, 10, -4 },
              { 72782, 10, -4 },
              { 4078, 10, -4 },
              { -7415, 10, -4 },
              { -1861, 10, -3 },
              { -3091, 10, -3 },
              { -43468, 10, -4 },
              { -2984, 10, -3 },
              { -54956, 10, -4 },
              { -41329, 10, -4 },
              { -53888, 10, -4 },
              { -45954, 10, -4 },
              { -72329, 10, -4 },
              { -63046, 10, -4 },
              { 51769, 10, -4 },
              { 3721, 10, -3 },
              { 4803, 10, -3 },
              { 3413, 10, -3 },
              { 28963, 10, -4 },
              { 64248, 10, -4 },
              { 31435, 10, -4 },
              { 25524, 10, -4 },
              { 11552, 10, -4 },
              { 22285, 10, -4 },
              { 74275, 10, -4 },
              { 85902, 10, -4 },
              { 83094, 10, -4 },
              { 80929, 10, -4 },
              { 65201, 10, -4 },
              { 76851, 10, -4 },
              { 65848, 10, -4 },
              { 63709, 10, -4 },
              { -6669, 10, -4 },
              { -19067, 10, -4 },
              { -20217, 10, -4 },
              { -39734, 10, -4 },
              { -4651, 10, -3 },
              { -37297, 10, -4 },
              { -55137, 10, -4 },
              { -82159, 10, -4 },
              { -73462, 10, -4 },
              { -65739, 10, -4 },
              { -72946, 10, -4 },
              { -58494, 10, -4 },
              { -57453, 10, -4 }
            },
            y {
              { 21263, 10, -4 },
              { -27878, 10, -4 },
              { -2056, 10, -3 },
              { -4967, 10, -4 },
              { 22169, 10, -4 },
              { -749, 10, -4 },
              { -10759, 10, -4 },
              { 26789, 10, -4 },
              { 4382, 10, -4 },
              { -14242, 10, -4 },
              { 8259, 10, -4 },
              { -5213, 10, -4 },
              { -19795, 10, -4 },
              { 3221, 10, -4 },
              { 18137, 10, -4 },
              { -4, 10, -3 },
              { -7928, 10, -4 },
              { -16086, 10, -4 },
              { -6975, 10, -4 },
              { -9473, 10, -4 },
              { -1389, 10, -4 },
              { -7189, 10, -4 },
              { 12288, 10, -4 },
              { 686, 10, -4 },
              { 20164, 10, -4 },
              { 14362, 10, -4 },
              { -29127, 10, -4 },
              { -5399, 10, -4 },
              { 3605, 10, -3 },
              { 5676, 10, -4 },
              { -14218, 10, -4 },
              { -21431, 10, -4 },
              { 18389, 10, -4 },
              { 9119, 10, -4 },
              { -14814, 10, -4 },
              { -21106, 10, -4 },
              { -29669, 10, -4 },
              { 9783, 10, -4 },
              { 3675, 10, -4 },
              { 2326, 10, -4 },
              { -7697, 10, -4 },
              { 8846, 10, -4 },
              { -15232, 10, -4 },
              { -12028, 10, -4 },
              { 1158, 10, -4 },
              { 36263, 10, -4 },
              { 24175, 10, -4 },
              { 1128, 10, -4 },
              { -179, 10, -2 },
              { 17183, 10, -4 },
              { 30712, 10, -4 },
              { -39447, 10, -4 },
              { -28201, 10, -4 },
              { -26851, 10, -4 },
              { -1018, 10, -3 },
              { 4717, 10, -4 },
              { -11289, 10, -4 },
              { 40721, 10, -4 },
              { 37698, 10, -4 },
              { 40919, 10, -4 }
            },
            z {
              { -11448, 10, -4 },
              { -1311, 10, -4 },
              { 477, 10, -3 },
              { 3298, 10, -4 },
              { -1719, 10, -4 },
              { -1728, 10, -4 },
              { -55, 10, -2 },
              { 10159, 10, -4 },
              { 5878, 10, -4 },
              { 2838, 10, -4 },
              { -461, 10, -4 },
              { 5917, 10, -4 },
              { -5454, 10, -4 },
              { -8642, 10, -4 },
              { 399, 10, -4 },
              { 15124, 10, -4 },
              { -8043, 10, -4 },
              { -3953, 10, -4 },
              { -5677, 10, -4 },
              { 1231, 10, -4 },
              { 503, 10, -4 },
              { 2291, 10, -4 },
              { -2023, 10, -4 },
              { 1553, 10, -4 },
              { -2761, 10, -4 },
              { -973, 10, -4 },
              { -6545, 10, -4 },
              { 1661, 10, -3 },
              { -4335, 10, -4 },
              { 1635, 10, -3 },
              { 13475, 10, -4 },
              { 14, 10, -2 },
              { -4008, 10, -4 },
              { 10068, 10, -4 },
              { 10374, 10, -4 },
              { -1591, 10, -3 },
              { -1668, 10, -4 },
              { -6718, 10, -4 },
              { -19373, 10, -4 },
              { 25084, 10, -4 },
              { 16377, 10, -4 },
              { 11068, 10, -4 },
              { -746, 10, -3 },
              { -14784, 10, -4 },
              { -12597, 10, -4 },
              { 7817, 10, -4 },
              { 19944, 10, -4 },
              { -12814, 10, -4 },
              { 8093, 10, -4 },
              { -3286, 10, -4 },
              { -4712, 10, -4 },
              { -2971, 10, -4 },
              { -13176, 10, -4 },
              { -1205, 10, -3 },
              { 16365, 10, -4 },
              { 20635, 10, -4 },
              { 23067, 10, -4 },
              { -46, 10, -2 },
              { -14161, 10, -4 },
              { 3727, 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 "0434175A00000001"
              },
              {
                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 { 1090451, 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 { 50757, 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 {
                  "10 15 18333735740373288395",
                  "10411042 1 18121781905938261763",
                  "10835480 77 18340484444514496853",
                  "11315181 36 17603591829178212951",
                  "11719270 70 18273494546993236790",
                  "11991303 11 17060336374856591502",
                  "125118 31 18408604747506179164",
                  "12596602 18 17822008748398931136",
                  "13167372 99 18408602570068120540",
                  "13668630 136 11169916057045561104",
                  "13685833 64 7853568024131874174",
                  "13785724 45 17905885878162833634",
                  "13911987 19 17131827634896926557",
                  "14251764 18 17966971612558082922",
                  "14933364 13 18411984658802126242",
                  "15183329 4 18272094885770369584",
                  "15419008 145 18189041016130393312",
                  "15461852 350 18059849580829128639",
                  "15510800 12 12108057839233351416",
                  "1577012 14 18339080497104217988",
                  "16989713 51 17416396783073028127",
                  "18608769 82 18342457097149957971",
                  "19611394 137 18041856133085785579",
                  "20281389 69 18411981386279802368",
                  "20511986 3 18113891629427394943",
                  "21033648 29 18200300117871261754",
                  "21130935 74 18187646839022224227",
                  "23522609 53 17531828916930422340",
                  "23559900 14 17980763740958249175",
                  "2838139 119 18272362092406793492",
                  "34797466 226 17917721188188778311",
                  "4073 2 18041285456022455418",
                  "465052 167 11314030158594827114",
                  "5104073 3 18116157680069188891",
                  "5364581 5 18265053711747571961",
                  "59682541 35 18337117864828100859"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55252, 10, -2 },
                  { 2443, 10, -2 },
                  { 308, 10, -2 },
                  { 1, 10, 0 },
                  { 103, 10, -1 },
                  { 106, 10, -2 },
                  { 23, 10, -2 },
                  { 977, 10, -2 },
                  { 576, 10, -2 },
                  { -327, 10, -2 },
                  { -49, 10, -2 },
                  { 51, 10, -2 },
                  { 1, 10, -2 },
                  { 106, 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 { 1139473, 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 { 3177, 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,
              69,
              19,
              32,
              64,
              126,
              104,
              89,
              90,
              81,
              23,
              48,
              117,
              109,
              129,
              79,
              17,
              77,
              105,
              57,
              86,
              93,
              114,
              24,
              80,
              101,
              95,
              62,
              85,
              74,
              112,
              13,
              42,
              21,
              29,
              50,
              118,
              100,
              39,
              78,
              28,
              59,
              106,
              52,
              43,
              102,
              120,
              92,
              26,
              55,
              107,
              96,
              91,
              22,
              115,
              84,
              108,
              87,
              68,
              37,
              53,
              103,
              113,
              110,
              121,
              35,
              71,
              76,
              72,
              116,
              2,
              67,
              34,
              61,
              60,
              47,
              99,
              38,
              88,
              6,
              58,
              127,
              40,
              56,
              45,
              51,
              16,
              49,
              30,
              10,
              130,
              70,
              73,
              66,
              20,
              83,
              36,
              111,
              54,
              41,
              25,
              125,
              128,
              7,
              63,
              18,
              14,
              124,
              94,
              31,
              9,
              27,
              122,
              123,
              33,
              98,
              12,
              11,
              15,
              8,
              65,
              119,
              97,
              4,
              44,
              75,
              5,
              82,
              46,
              3
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "13 0.3",
          "14 0.3",
          "15 0.57",
          "18 0.62",
          "19 -0.14",
          "2 -0.57",
          "20 -0.18",
          "21 0.03",
          "22 0.08",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 0.08",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.36",
          "4 -0.36",
          "46 0.37",
          "47 0.37",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "6 -0.81",
          "7 -0.66",
          "8 -0.8",
          "9 0.33"
        }
      },
      {
        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 { 102, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 8 donor",
          "3 12 16 17 hydrophobe",
          "6 21 22 23 24 25 26 rings",
          "6 6 7 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}