PC-Compounds ::= {
  {
    id {
      id cid 60167869
    },
    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
      },
      element {
        n,
        n,
        n,
        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,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30
      },
      aid2 {
        14,
        15,
        44,
        11,
        15,
        11,
        18,
        28,
        30,
        6,
        8,
        9,
        31,
        7,
        10,
        11,
        12,
        32,
        33,
        34,
        35,
        36,
        37,
        13,
        38,
        16,
        39,
        16,
        42,
        17,
        40,
        41,
        19,
        43,
        21,
        22,
        19,
        26,
        45,
        23,
        24,
        25,
        23,
        46,
        24,
        47,
        48,
        49,
        27,
        28,
        50,
        51,
        52,
        29,
        53,
        54,
        30,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 9837, 10, -4 },
              { 207, 10, -2 },
              { 37646, 10, -4 },
              { -66966, 10, -4 },
              { 14308, 10, -4 },
              { 24475, 10, -4 },
              { 31872, 10, -4 },
              { 17855, 10, -4 },
              { 101, 10, -4 },
              { 26496, 10, -4 },
              { 29968, 10, -4 },
              { 41288, 10, -4 },
              { 35913, 10, -4 },
              { 1528, 10, -4 },
              { 19177, 10, -4 },
              { 43309, 10, -4 },
              { -10346, 10, -4 },
              { 35603, 10, -4 },
              { 26418, 10, -4 },
              { -32556, 10, -4 },
              { -12476, 10, -4 },
              { -1932, 10, -3 },
              { -23582, 10, -4 },
              { -30425, 10, -4 },
              { -4408, 10, -3 },
              { 43915, 10, -4 },
              { -43683, 10, -4 },
              { -55855, 10, -4 },
              { -54915, 10, -4 },
              { -66204, 10, -4 },
              { 13701, 10, -4 },
              { 17693, 10, -4 },
              { 10706, 10, -4 },
              { 27849, 10, -4 },
              { -951, 10, -4 },
              { -2423, 10, -4 },
              { -7276, 10, -4 },
              { 20863, 10, -4 },
              { 47139, 10, -4 },
              { 7378, 10, -4 },
              { -2028, 10, -4 },
              { 37487, 10, -4 },
              { 5064, 10, -3 },
              { 7548, 10, -4 },
              { 25038, 10, -4 },
              { -5588, 10, -4 },
              { -17792, 10, -4 },
              { -24992, 10, -4 },
              { -37011, 10, -4 },
              { 49995, 10, -4 },
              { 50684, 10, -4 },
              { 37526, 10, -4 },
              { -3476, 10, -3 },
              { -57159, 10, -4 },
              { -54817, 10, -4 },
              { -7522, 10, -3 }
            },
            y {
              { 31821, 10, -4 },
              { 10982, 10, -4 },
              { 738, 10, -3 },
              { -1786, 10, -4 },
              { -1843, 10, -3 },
              { -20492, 10, -4 },
              { -9859, 10, -4 },
              { -25999, 10, -4 },
              { -22196, 10, -4 },
              { -3341, 10, -3 },
              { 3568, 10, -4 },
              { -12144, 10, -4 },
              { -35696, 10, -4 },
              { 27844, 10, -4 },
              { 23512, 10, -4 },
              { -25063, 10, -4 },
              { 20125, 10, -4 },
              { 2002, 10, -3 },
              { 28623, 10, -4 },
              { 568, 10, -3 },
              { 7137, 10, -4 },
              { 2589, 10, -3 },
              { -84, 10, -4 },
              { 18669, 10, -4 },
              { -1811, 10, -4 },
              { 24653, 10, -4 },
              { -15675, 10, -4 },
              { 4604, 10, -4 },
              { -22603, 10, -4 },
              { -15258, 10, -4 },
              { -7886, 10, -4 },
              { -3686, 10, -3 },
              { -2358, 10, -3 },
              { -23209, 10, -4 },
              { -3297, 10, -3 },
              { -17122, 10, -4 },
              { -19277, 10, -4 },
              { -41864, 10, -4 },
              { -397, 10, -3 },
              { 22335, 10, -4 },
              { 3687, 10, -3 },
              { -45754, 10, -4 },
              { -26844, 10, -4 },
              { 40519, 10, -4 },
              { 38724, 10, -4 },
              { 2531, 10, -4 },
              { 35999, 10, -4 },
              { -10064, 10, -4 },
              { 23454, 10, -4 },
              { 33271, 10, -4 },
              { 16745, 10, -4 },
              { 27476, 10, -4 },
              { -21441, 10, -4 },
              { 15356, 10, -4 },
              { -33404, 10, -4 },
              { -20186, 10, -4 }
            },
            z {
              { -6642, 10, -4 },
              { -5471, 10, -4 },
              { 11279, 10, -4 },
              { 7917, 10, -4 },
              { 12006, 10, -4 },
              { 124, 10, -3 },
              { -3935, 10, -4 },
              { 2493, 10, -3 },
              { 7439, 10, -4 },
              { -3617, 10, -4 },
              { 894, 10, -4 },
              { -13969, 10, -4 },
              { -1365, 10, -3 },
              { -17802, 10, -4 },
              { -705, 10, -4 },
              { -18826, 10, -4 },
              { -13135, 10, -4 },
              { 15533, 10, -4 },
              { 9873, 10, -4 },
              { -44, 10, -2 },
              { -17757, 10, -4 },
              { -4148, 10, -4 },
              { -13391, 10, -4 },
              { 219, 10, -4 },
              { 127, 10, -4 },
              { 27022, 10, -4 },
              { 1111, 10, -4 },
              { 3618, 10, -4 },
              { 5493, 10, -4 },
              { 8745, 10, -4 },
              { 14893, 10, -4 },
              { 23532, 10, -4 },
              { 32872, 10, -4 },
              { 2845, 10, -3 },
              { 577, 10, -3 },
              { -1914, 10, -4 },
              { 14992, 10, -4 },
              { 237, 10, -4 },
              { -18121, 10, -4 },
              { -25271, 10, -4 },
              { -22929, 10, -4 },
              { -17435, 10, -4 },
              { -26639, 10, -4 },
              { -1949, 10, -4 },
              { 13549, 10, -4 },
              { -2479, 10, -3 },
              { -458, 10, -4 },
              { -17452, 10, -4 },
              { 7417, 10, -4 },
              { 24094, 10, -4 },
              { 30421, 10, -4 },
              { 35451, 10, -4 },
              { -1163, 10, -4 },
              { 2897, 10, -4 },
              { 6402, 10, -4 },
              { 12231, 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 "039616BD00000001"
              },
              {
                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 { 1034457, 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 { 45813, 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 {
                  "10169797 241 18335708238865116050",
                  "10316853 100 17895202163982250459",
                  "10483366 6 18045245927687862132",
                  "10864689 126 18187645748580370563",
                  "10928967 22 17970916557273233779",
                  "114674 6 18333731333752732018",
                  "11513181 2 17834412476326729270",
                  "117089 54 17911535193921744759",
                  "12035758 1 18198318776986446568",
                  "12596602 18 17202486770155468419",
                  "12778500 126 17632028472252569025",
                  "12892183 10 18201999945510444629",
                  "12925494 130 18267583499700081577",
                  "13402501 40 18260548943714841594",
                  "13533116 47 18343871026264186125",
                  "1361 2 18337393846257387427",
                  "13989917 61 18120385499937095483",
                  "14251740 57 18410863191639279887",
                  "14363568 33 18131065983973601134",
                  "14681488 357 18410581656243045487",
                  "14863182 85 18337673143553667676",
                  "14950920 106 17846789472999321451",
                  "16067690 210 17203067230933208217",
                  "17809404 112 17605809478873705773",
                  "17909252 39 18270409295452939402",
                  "1813 80 17240482537705720413",
                  "18608769 82 18408890667341245302",
                  "1979834 28 18339080513820045201",
                  "20028762 73 18123182678274835311",
                  "20578428 11 15648479937964558461",
                  "20775530 9 18337669702936119119",
                  "21133410 38 17915458522509326071",
                  "21197605 99 18048037668703363371",
                  "23559900 14 18336267856187354205",
                  "238918 7 18267011937925216722",
                  "25222932 49 17531791580152191160",
                  "3117164 225 18269848519285986329",
                  "3737641 26 18412826863007345565",
                  "3886686 26 18054240825966368793",
                  "437795 51 18202005448001484452",
                  "5776283 40 18194139606077321956",
                  "58260988 521 18339346536422511392",
                  "6287921 2 18341890830991017854",
                  "6371380 46 17764583218780920773",
                  "6823239 73 18338795598479565434",
                  "86090 222 18113624520884395899"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59746, 10, -2 },
                  { 1276, 10, -2 },
                  { 466, 10, -2 },
                  { 198, 10, -2 },
                  { 208, 10, -1 },
                  { 24, 10, -2 },
                  { 55, 10, -2 },
                  { 587, 10, -2 },
                  { 336, 10, -2 },
                  { -474, 10, -2 },
                  { -2, 10, -2 },
                  { -238, 10, -2 },
                  { -13, 10, -2 },
                  { 361, 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 { 1306759, 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 { 3207, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              36,
              18,
              144,
              73,
              87,
              45,
              191,
              125,
              193,
              39,
              94,
              182,
              214,
              62,
              92,
              83,
              3,
              208,
              217,
              200,
              220,
              23,
              190,
              6,
              116,
              128,
              93,
              101,
              88,
              183,
              161,
              126,
              96,
              97,
              124,
              69,
              179,
              175,
              145,
              75,
              54,
              192,
              31,
              66,
              216,
              107,
              207,
              65,
              56,
              150,
              153,
              177,
              111,
              146,
              49,
              24,
              133,
              71,
              17,
              106,
              109,
              199,
              120,
              41,
              137,
              165,
              221,
              112,
              212,
              139,
              178,
              162,
              47,
              89,
              136,
              108,
              168,
              155,
              82,
              130,
              63,
              67,
              100,
              154,
              68,
              185,
              32,
              76,
              204,
              38,
              189,
              195,
              10,
              174,
              132,
              210,
              164,
              156,
              131,
              4,
              196,
              14,
              34,
              95,
              78,
              119,
              26,
              180,
              104,
              134,
              213,
              176,
              197,
              22,
              102,
              53,
              215,
              147,
              84,
              2,
              64,
              140,
              142,
              60,
              57,
              157,
              91,
              198,
              184,
              99,
              127,
              187,
              11,
              173,
              19,
              135,
              163,
              105,
              113,
              158,
              61,
              52,
              194,
              90,
              12,
              181,
              9,
              115,
              129,
              51,
              7,
              43,
              103,
              85,
              118,
              8,
              152,
              211,
              149,
              58,
              201,
              42,
              44,
              203,
              5,
              81,
              86,
              122,
              160,
              186,
              121,
              117,
              21,
              169,
              151,
              15,
              209,
              37,
              79,
              35,
              202,
              172,
              74,
              20,
              59,
              159,
              110,
              70,
              167,
              13,
              77,
              114,
              222,
              33,
              141,
              188,
              205,
              219,
              28,
              171,
              206,
              123,
              30,
              170,
              148,
              48,
              138,
              166,
              40,
              218,
              80,
              16,
              29,
              27,
              55,
              46,
              98,
              143,
              50,
              25,
              72
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.87",
          "10 -0.15",
          "11 0.62",
          "12 -0.15",
          "13 -0.15",
          "14 0.51",
          "15 0.41",
          "16 -0.15",
          "17 -0.14",
          "18 0.17",
          "19 -0.15",
          "2 -0.62",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 0.16",
          "29 -0.15",
          "3 -0.62",
          "30 0.16",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "42 0.15",
          "43 0.15",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.14",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "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 { 6, 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 {
          "9",
          "1 1 donor",
          "1 4 acceptor",
          "3 1 2 15 cation",
          "3 2 3 11 cation",
          "3 5 8 9 hydrophobe",
          "6 17 20 21 22 23 24 rings",
          "6 2 3 11 15 18 19 rings",
          "6 4 25 27 28 29 30 rings",
          "6 6 7 10 12 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}