PC-Compounds ::= {
  {
    id {
      id cid 59088017
    },
    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
      },
      element {
        s,
        f,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        19,
        20,
        15,
        19,
        42,
        17,
        19,
        45,
        6,
        7,
        8,
        9,
        10,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        13,
        34,
        14,
        35,
        13,
        14,
        15,
        36,
        37,
        38,
        39,
        17,
        18,
        40,
        41,
        43,
        44,
        20,
        21,
        22,
        23,
        46,
        24,
        47,
        24,
        48,
        49
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 17114, 10, -4 },
              { 47069, 10, -4 },
              { 644, 10, -4 },
              { 23004, 10, -4 },
              { -57657, 10, -4 },
              { -45363, 10, -4 },
              { -67841, 10, -4 },
              { -65127, 10, -4 },
              { -53152, 10, -4 },
              { -44197, 10, -4 },
              { -35362, 10, -4 },
              { -2303, 10, -3 },
              { -3303, 10, -3 },
              { -24195, 10, -4 },
              { -11084, 10, -4 },
              { 24786, 10, -4 },
              { 21564, 10, -4 },
              { 38993, 10, -4 },
              { 13183, 10, -4 },
              { 49489, 10, -4 },
              { 41615, 10, -4 },
              { 62609, 10, -4 },
              { 54735, 10, -4 },
              { 65232, 10, -4 },
              { -71873, 10, -4 },
              { -6342, 10, -3 },
              { -76396, 10, -4 },
              { -58955, 10, -4 },
              { -68207, 10, -4 },
              { -74146, 10, -4 },
              { -47539, 10, -4 },
              { -46726, 10, -4 },
              { -61767, 10, -4 },
              { -51662, 10, -4 },
              { -36015, 10, -4 },
              { -32237, 10, -4 },
              { -16462, 10, -4 },
              { -8941, 10, -4 },
              { -12965, 10, -4 },
              { 23119, 10, -4 },
              { 17814, 10, -4 },
              { -328, 10, -4 },
              { 11552, 10, -4 },
              { 28515, 10, -4 },
              { 32188, 10, -4 },
              { 33537, 10, -4 },
              { 7078, 10, -3 },
              { 56778, 10, -4 },
              { 75448, 10, -4 }
            },
            y {
              { 37359, 10, -4 },
              { -19499, 10, -4 },
              { 15915, 10, -4 },
              { 13995, 10, -4 },
              { -12753, 10, -4 },
              { -3548, 10, -4 },
              { -87, 10, -2 },
              { -12567, 10, -4 },
              { -27189, 10, -4 },
              { 7266, 10, -4 },
              { -6031, 10, -4 },
              { 13115, 10, -4 },
              { 15596, 10, -4 },
              { 2301, 10, -4 },
              { 22017, 10, -4 },
              { -10007, 10, -4 },
              { 414, 10, -4 },
              { -9102, 10, -4 },
              { 21772, 10, -4 },
              { -13984, 10, -4 },
              { -3362, 10, -4 },
              { -13123, 10, -4 },
              { -2502, 10, -4 },
              { -7382, 10, -4 },
              { 1348, 10, -4 },
              { -9005, 10, -4 },
              { -15566, 10, -4 },
              { -16391, 10, -4 },
              { -2387, 10, -4 },
              { -18788, 10, -4 },
              { -27628, 10, -4 },
              { -31315, 10, -4 },
              { -33903, 10, -4 },
              { 9643, 10, -4 },
              { -14383, 10, -4 },
              { 23973, 10, -4 },
              { 266, 10, -4 },
              { 24541, 10, -4 },
              { 3149, 10, -3 },
              { -20057, 10, -4 },
              { -8998, 10, -4 },
              { 6195, 10, -4 },
              { -1192, 10, -4 },
              { -537, 10, -4 },
              { 18228, 10, -4 },
              { 505, 10, -4 },
              { -1692, 10, -3 },
              { 1976, 10, -4 },
              { -6709, 10, -4 }
            },
            z {
              { -1169, 10, -4 },
              { 18526, 10, -4 },
              { 2448, 10, -4 },
              { 9598, 10, -4 },
              { -477, 10, -4 },
              { -1232, 10, -4 },
              { 10421, 10, -4 },
              { -13989, 10, -4 },
              { 2637, 10, -4 },
              { 7501, 10, -4 },
              { -10634, 10, -4 },
              { -2569, 10, -4 },
              { 6834, 10, -4 },
              { -11302, 10, -4 },
              { -3282, 10, -4 },
              { 3781, 10, -4 },
              { 14462, 10, -4 },
              { -1229, 10, -4 },
              { 3765, 10, -4 },
              { 6553, 10, -4 },
              { -13668, 10, -4 },
              { 1895, 10, -4 },
              { -18325, 10, -4 },
              { -10545, 10, -4 },
              { 8697, 10, -4 },
              { 20449, 10, -4 },
              { 10527, 10, -4 },
              { -22194, 10, -4 },
              { -16656, 10, -4 },
              { -13606, 10, -4 },
              { 12046, 10, -4 },
              { -5219, 10, -4 },
              { 3577, 10, -4 },
              { 14996, 10, -4 },
              { -17544, 10, -4 },
              { 13713, 10, -4 },
              { -18663, 10, -4 },
              { -1374, 10, -3 },
              { 1909, 10, -4 },
              { 7859, 10, -4 },
              { -4634, 10, -4 },
              { 5114, 10, -4 },
              { 18556, 10, -4 },
              { 22888, 10, -4 },
              { 1054, 10, -3 },
              { -19824, 10, -4 },
              { 7957, 10, -4 },
              { -28007, 10, -4 },
              { -14169, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03859C9100000003"
              },
              {
                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 { 617017, 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 { 30485, 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 12031784799487498335",
                  "10319926 262 16271939220318509213",
                  "10622 236 17389085764647462122",
                  "10692045 39 12751253483743424860",
                  "10928967 22 18339065034584356686",
                  "11315621 136 18190465046216053379",
                  "12107183 9 18270127808203504009",
                  "12166972 35 17822015294166259372",
                  "12592606 108 18411699920652804831",
                  "12633257 1 14405177383036715617",
                  "12760667 363 18343579660262395591",
                  "12778500 126 14045747002274060482",
                  "13009979 54 18060145331639724057",
                  "13533116 47 18199466743982120449",
                  "13673619 4 18272370875493847801",
                  "13685833 64 18202284705830408584",
                  "13690498 29 18113898235013587829",
                  "14123256 34 18412832390952112623",
                  "14251740 57 18197775703503529355",
                  "14251764 30 18410012130435795822",
                  "14767858 380 18041008328058510964",
                  "15003188 100 14345805971535154526",
                  "15537594 2 18337115548901607833",
                  "15721738 202 17846503655747605192",
                  "1813 80 18413389813362174180",
                  "19319366 153 17749102288662203434",
                  "193927 3 18272652363581936681",
                  "19841028 212 18197489848235995447",
                  "20028762 73 18060414746495921759",
                  "21196832 93 17823148984622330034",
                  "21315759 148 17203048483174100088",
                  "21344244 246 18189343527820249948",
                  "21403212 168 8862668954694127556",
                  "21774942 28 13984928607410249598",
                  "21859007 373 13685201707692842769",
                  "22950370 63 18339364063429567944",
                  "23016692 55 18410576180090905117",
                  "23522609 53 18120125868283077669",
                  "23559900 14 18264202681643093713",
                  "249999 5 18127124397754961176",
                  "25269216 80 15213299794813123995",
                  "2767999 5 8430315727558874047",
                  "2838139 119 8070022242451787275",
                  "312425 54 15769771359927297023",
                  "329604 57 18260551108721120126",
                  "351380 3 18412544297267177742",
                  "3737641 26 17344918421172116598",
                  "439807 62 18113337492388207747",
                  "445580 126 9079125453387947671",
                  "474113 269 17774428508927710839",
                  "5104073 3 17988371472395442585",
                  "57724786 102 12535334723681368954",
                  "59682541 52 14346065374943625322",
                  "6669772 16 18046352092093722660",
                  "6823239 73 18410564102611448008",
                  "7970288 3 18410007706641177738",
                  "8863177 126 18338799034632912731",
                  "999808 66 18272097088640511231"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48052, 10, -2 },
                  { 1897, 10, -2 },
                  { 296, 10, -2 },
                  { 142, 10, -2 },
                  { 314, 10, -2 },
                  { 232, 10, -2 },
                  { 11, 10, -2 },
                  { -1509, 10, -2 },
                  { 197, 10, -2 },
                  { -21, 10, -2 },
                  { -34, 10, -2 },
                  { -92, 10, -2 },
                  { -41, 10, -2 },
                  { -65, 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 { 987878, 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 { 2815, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              44,
              28,
              88,
              187,
              29,
              66,
              179,
              24,
              196,
              199,
              41,
              102,
              61,
              91,
              128,
              127,
              143,
              20,
              46,
              111,
              4,
              79,
              83,
              115,
              70,
              97,
              212,
              213,
              103,
              58,
              163,
              38,
              39,
              140,
              118,
              122,
              160,
              188,
              73,
              5,
              203,
              141,
              207,
              90,
              193,
              112,
              64,
              52,
              62,
              86,
              56,
              45,
              14,
              12,
              217,
              36,
              195,
              186,
              87,
              150,
              33,
              17,
              123,
              132,
              107,
              92,
              135,
              176,
              169,
              84,
              68,
              96,
              159,
              35,
              114,
              138,
              131,
              200,
              101,
              31,
              194,
              119,
              9,
              51,
              26,
              157,
              161,
              126,
              49,
              139,
              77,
              85,
              198,
              25,
              93,
              171,
              152,
              166,
              63,
              137,
              55,
              65,
              105,
              54,
              202,
              155,
              183,
              154,
              136,
              201,
              99,
              172,
              158,
              151,
              43,
              121,
              37,
              78,
              32,
              57,
              116,
              210,
              89,
              149,
              1,
              205,
              74,
              164,
              220,
              190,
              13,
              76,
              144,
              10,
              134,
              162,
              72,
              209,
              173,
              178,
              133,
              156,
              124,
              153,
              50,
              108,
              218,
              48,
              16,
              184,
              147,
              6,
              80,
              40,
              71,
              208,
              94,
              215,
              19,
              175,
              117,
              191,
              30,
              165,
              109,
              167,
              53,
              142,
              180,
              145,
              82,
              34,
              204,
              15,
              18,
              106,
              206,
              189,
              174,
              75,
              21,
              69,
              60,
              211,
              219,
              81,
              67,
              7,
              42,
              216,
              148,
              177,
              192,
              104,
              2,
              95,
              197,
              214,
              221,
              120,
              22,
              130,
              125,
              11,
              170,
              185,
              146,
              113,
              47,
              181,
              168,
              182,
              98,
              59,
              129,
              27,
              100,
              23,
              110,
              8
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.38",
          "10 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.44",
          "16 0.14",
          "17 0.3",
          "18 -0.14",
          "19 0.5",
          "2 -0.19",
          "20 0.19",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.73",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.73",
          "42 0.37",
          "45 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.14",
          "6 -0.14"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 3 donor",
          "1 4 donor",
          "4 5 7 8 9 hydrophobe",
          "6 18 20 21 22 23 24 rings",
          "6 6 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 3
    }
  }
}