PC-Compounds ::= {
  {
    id {
      id cid 70422169
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        12,
        18,
        23,
        24,
        30,
        64,
        30,
        6,
        8,
        10,
        31,
        7,
        32,
        33,
        9,
        34,
        35,
        12,
        36,
        37,
        11,
        38,
        39,
        14,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        15,
        46,
        47,
        17,
        48,
        16,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        19,
        20,
        21,
        56,
        22,
        57,
        23,
        58,
        23,
        59,
        25,
        26,
        27,
        60,
        28,
        61,
        29,
        30,
        29,
        62,
        63
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 10,
        below 31,
        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
        },
        conformers {
          {
            x {
              { 22616, 10, -4 },
              { -31139, 10, -4 },
              { -33109, 10, -4 },
              { -51963, 10, -4 },
              { 47498, 10, -4 },
              { 42852, 10, -4 },
              { 42036, 10, -4 },
              { 45515, 10, -4 },
              { 33063, 10, -4 },
              { 61984, 10, -4 },
              { 18287, 10, -4 },
              { 31238, 10, -4 },
              { 9958, 10, -4 },
              { 67309, 10, -4 },
              { -4864, 10, -4 },
              { -13138, 10, -4 },
              { 77809, 10, -4 },
              { 9275, 10, -4 },
              { 209, 10, -4 },
              { 4759, 10, -4 },
              { -13371, 10, -4 },
              { -8822, 10, -4 },
              { -17888, 10, -4 },
              { -4016, 10, -3 },
              { -37886, 10, -4 },
              { -51527, 10, -4 },
              { -46976, 10, -4 },
              { -60616, 10, -4 },
              { -58342, 10, -4 },
              { -44606, 10, -4 },
              { 4109, 10, -3 },
              { 49606, 10, -4 },
              { 32948, 10, -4 },
              { 38457, 10, -4 },
              { 52107, 10, -4 },
              { 52296, 10, -4 },
              { 48278, 10, -4 },
              { 34012, 10, -4 },
              { 36664, 10, -4 },
              { 68601, 10, -4 },
              { 6256, 10, -3 },
              { 14489, 10, -4 },
              { 17094, 10, -4 },
              { 28316, 10, -4 },
              { 31115, 10, -4 },
              { 10935, 10, -4 },
              { 13995, 10, -4 },
              { 6225, 10, -3 },
              { -8975, 10, -4 },
              { -5919, 10, -4 },
              { -9513, 10, -4 },
              { -23622, 10, -4 },
              { -12659, 10, -4 },
              { 81175, 10, -4 },
              { 83186, 10, -4 },
              { 3679, 10, -4 },
              { 1121, 10, -3 },
              { -2017, 10, -3 },
              { -12292, 10, -4 },
              { -29115, 10, -4 },
              { -53346, 10, -4 },
              { -69464, 10, -4 },
              { -65545, 10, -4 },
              { -3159, 10, -3 }
            },
            y {
              { 15065, 10, -4 },
              { 2603, 10, -3 },
              { -21873, 10, -4 },
              { -30428, 10, -4 },
              { -92, 10, -4 },
              { -7942, 10, -4 },
              { -23192, 10, -4 },
              { 15105, 10, -4 },
              { -28336, 10, -4 },
              { -4109, 10, -4 },
              { -248, 10, -2 },
              { 19139, 10, -4 },
              { -29376, 10, -4 },
              { 2237, 10, -4 },
              { -25765, 10, -4 },
              { -30063, 10, -4 },
              { 10519, 10, -4 },
              { 17785, 10, -4 },
              { 14087, 10, -4 },
              { 24251, 10, -4 },
              { 16859, 10, -4 },
              { 2702, 10, -3 },
              { 23324, 10, -4 },
              { 15991, 10, -4 },
              { 2955, 10, -4 },
              { 1892, 10, -3 },
              { -7153, 10, -4 },
              { 8812, 10, -4 },
              { -4224, 10, -4 },
              { -20745, 10, -4 },
              { -3032, 10, -4 },
              { -5648, 10, -4 },
              { -4667, 10, -4 },
              { -27376, 10, -4 },
              { -27285, 10, -4 },
              { 1878, 10, -3 },
              { 20157, 10, -4 },
              { -39262, 10, -4 },
              { -24632, 10, -4 },
              { -1859, 10, -4 },
              { -1494, 10, -3 },
              { -29459, 10, -4 },
              { -13974, 10, -4 },
              { 14886, 10, -4 },
              { 30091, 10, -4 },
              { -40241, 10, -4 },
              { -24831, 10, -4 },
              { -15, 10, -3 },
              { -305, 10, -2 },
              { -1495, 10, -3 },
              { -25258, 10, -4 },
              { -27258, 10, -4 },
              { -40909, 10, -4 },
              { 1477, 10, -3 },
              { 13205, 10, -4 },
              { 9071, 10, -4 },
              { 2748, 10, -3 },
              { 14058, 10, -4 },
              { 3207, 10, -3 },
              { 886, 10, -4 },
              { 29056, 10, -4 },
              { 11094, 10, -4 },
              { -11955, 10, -4 },
              { -31077, 10, -4 }
            },
            z {
              { 2632, 10, -4 },
              { -3567, 10, -4 },
              { -13547, 10, -4 },
              { -4166, 10, -4 },
              { -2602, 10, -4 },
              { -15112, 10, -4 },
              { -136, 10, -2 },
              { -4394, 10, -4 },
              { -2304, 10, -4 },
              { 115, 10, -3 },
              { -418, 10, -3 },
              { -7922, 10, -4 },
              { 7824, 10, -4 },
              { 13686, 10, -4 },
              { 6643, 10, -4 },
              { 18659, 10, -4 },
              { 13994, 10, -4 },
              { 1095, 10, -4 },
              { 11032, 10, -4 },
              { -1041, 10, -3 },
              { 9464, 10, -4 },
              { -1198, 10, -3 },
              { -2043, 10, -4 },
              { -462, 10, -4 },
              { -4872, 10, -4 },
              { 7076, 10, -4 },
              { -1746, 10, -4 },
              { 10205, 10, -4 },
              { 5792, 10, -4 },
              { -6345, 10, -4 },
              { 5808, 10, -4 },
              { -23458, 10, -4 },
              { -1834, 10, -3 },
              { -23097, 10, -4 },
              { -12221, 10, -4 },
              { -1219, 10, -3 },
              { 4941, 10, -4 },
              { -1896, 10, -4 },
              { 7355, 10, -4 },
              { -7316, 10, -4 },
              { 2703, 10, -4 },
              { -13348, 10, -4 },
              { -5303, 10, -4 },
              { -17566, 10, -4 },
              { -8716, 10, -4 },
              { 8989, 10, -4 },
              { 16958, 10, -4 },
              { 23003, 10, -4 },
              { -2347, 10, -4 },
              { 5289, 10, -4 },
              { 27801, 10, -4 },
              { 17265, 10, -4 },
              { 20048, 10, -4 },
              { 23386, 10, -4 },
              { 4968, 10, -4 },
              { 20025, 10, -4 },
              { -18504, 10, -4 },
              { 17467, 10, -4 },
              { -20955, 10, -4 },
              { -10945, 10, -4 },
              { 1054, 10, -3 },
              { 16076, 10, -4 },
              { 8336, 10, -4 },
              { -16581, 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 "04328E990000001A"
              },
              {
                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 { 772145, 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 { 57351, 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 {
                  "10864689 126 17904769873073585886",
                  "11186622 123 18410292493227415311",
                  "11479125 193 15552446397666146114",
                  "11991303 11 14418429822493411249",
                  "13402501 40 18410295800536563562",
                  "1361 2 18260842526632219108",
                  "14394314 77 18411981347187773393",
                  "144659 178 18261967356648879213",
                  "15001296 14 18410295808883892223",
                  "15968369 153 18343309188179799754",
                  "16110190 28 18342183224428547095",
                  "18608769 82 18341615889524403054",
                  "20721686 56 18408325476090336675",
                  "20764821 26 18116736168692254983",
                  "21197605 99 18341613763320880246",
                  "23559900 14 18343574149087087089",
                  "338550 245 18335428962494617596",
                  "354706 132 17750253433969911647",
                  "3680242 22 18261674766623769402",
                  "4093350 32 17346325834235381063",
                  "4340502 62 18343299237542538588",
                  "437795 51 17417800786791797360",
                  "463206 1 18409739481954553533",
                  "469060 322 17749388135603716062",
                  "66674814 147 18115301301475048751"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59391, 10, -2 },
                  { 1671, 10, -2 },
                  { 431, 10, -2 },
                  { 138, 10, -2 },
                  { 102, 10, -1 },
                  { 224, 10, -2 },
                  { -14, 10, -2 },
                  { -28, 10, -2 },
                  { -352, 10, -2 },
                  { -164, 10, -2 },
                  { 29, 10, -2 },
                  { 85, 10, -2 },
                  { 28, 10, -2 },
                  { 34, 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 { 1212105, 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 { 3434, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              26,
              103,
              31,
              40,
              148,
              66,
              160,
              125,
              129,
              139,
              101,
              10,
              4,
              100,
              154,
              30,
              131,
              117,
              65,
              153,
              97,
              113,
              41,
              143,
              71,
              83,
              35,
              56,
              3,
              77,
              123,
              133,
              53,
              14,
              47,
              95,
              110,
              78,
              120,
              157,
              132,
              39,
              45,
              62,
              88,
              49,
              64,
              21,
              149,
              75,
              61,
              104,
              51,
              156,
              16,
              144,
              146,
              18,
              34,
              155,
              161,
              108,
              89,
              96,
              85,
              25,
              46,
              36,
              82,
              122,
              68,
              44,
              43,
              109,
              13,
              54,
              169,
              162,
              92,
              63,
              130,
              165,
              158,
              91,
              80,
              167,
              134,
              29,
              48,
              32,
              163,
              136,
              33,
              107,
              28,
              12,
              137,
              2,
              166,
              145,
              93,
              128,
              11,
              111,
              42,
              74,
              37,
              9,
              20,
              112,
              17,
              81,
              150,
              118,
              114,
              23,
              84,
              127,
              147,
              79,
              69,
              60,
              8,
              70,
              19,
              98,
              106,
              90,
              50,
              57,
              141,
              55,
              59,
              52,
              151,
              121,
              24,
              164,
              142,
              72,
              102,
              1,
              22,
              126,
              140,
              116,
              124,
              5,
              159,
              87,
              138,
              27,
              58,
              73,
              15,
              168,
              115,
              105,
              67,
              7,
              94,
              76,
              6,
              86,
              38,
              135,
              119,
              99,
              152
            }
          }
        }
      }
    },
    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 -0.36",
          "10 0.14",
          "12 0.28",
          "14 -0.29",
          "17 -0.3",
          "18 0.08",
          "19 -0.15",
          "2 -0.17",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 0.09",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.63",
          "4 -0.57",
          "48 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.5"
        }
      },
      {
        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 { 15, 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 1 acceptor",
          "1 16 hydrophobe",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 30 anion",
          "3 5 6 8 hydrophobe",
          "4 5 8 10 14 hydrophobe",
          "6 18 19 20 21 22 23 rings",
          "6 24 25 26 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}