PC-Compounds ::= {
  {
    id {
      id cid 5620
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27
      },
      aid2 {
        26,
        28,
        7,
        17,
        21,
        8,
        15,
        16,
        10,
        20,
        21,
        9,
        11,
        13,
        9,
        10,
        29,
        30,
        31,
        12,
        32,
        12,
        33,
        34,
        35,
        36,
        14,
        37,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        19,
        43,
        44,
        45,
        46,
        19,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        22,
        23,
        54,
        55,
        24,
        25,
        26,
        56,
        27,
        57,
        28,
        28,
        58
      },
      order {
        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,
        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,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 9,
        bottom 11,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 10,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 8,
        bottom 12,
        below 32,
        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
        },
        conformers {
          {
            x {
              { -54193, 10, -4 },
              { -67185, 10, -4 },
              { 50596, 10, -4 },
              { -6669, 10, -4 },
              { 19665, 10, -4 },
              { 3432, 10, -4 },
              { 36623, 10, -4 },
              { 20468, 10, -4 },
              { 34619, 10, -4 },
              { 17053, 10, -4 },
              { 33179, 10, -4 },
              { 19235, 10, -4 },
              { 29028, 10, -4 },
              { 3802, 10, -3 },
              { 5902, 10, -4 },
              { 26682, 10, -4 },
              { 5174, 10, -3 },
              { 7705, 10, -4 },
              { 21377, 10, -4 },
              { 1939, 10, -4 },
              { -7632, 10, -4 },
              { -21275, 10, -4 },
              { -32762, 10, -4 },
              { -37776, 10, -4 },
              { -3837, 10, -3 },
              { -48401, 10, -4 },
              { -48992, 10, -4 },
              { -54008, 10, -4 },
              { 13715, 10, -4 },
              { 42099, 10, -4 },
              { 37233, 10, -4 },
              { 23857, 10, -4 },
              { 40601, 10, -4 },
              { 34151, 10, -4 },
              { 17826, 10, -4 },
              { 11844, 10, -4 },
              { 18876, 10, -4 },
              { 28316, 10, -4 },
              { 36467, 10, -4 },
              { 36459, 10, -4 },
              { 306, 10, -4 },
              { 96, 10, -4 },
              { 37566, 10, -4 },
              { 24063, 10, -4 },
              { 5508, 10, -3 },
              { 59268, 10, -4 },
              { -271, 10, -4 },
              { 7631, 10, -4 },
              { 27939, 10, -4 },
              { 20665, 10, -4 },
              { 871, 10, -3 },
              { -8111, 10, -4 },
              { 4806, 10, -4 },
              { -22349, 10, -4 },
              { -21945, 10, -4 },
              { -3335, 10, -3 },
              { -34536, 10, -4 },
              { -53239, 10, -4 }
            },
            y {
              { -8979, 10, -4 },
              { 19109, 10, -4 },
              { 15755, 10, -4 },
              { 6861, 10, -4 },
              { -21302, 10, -4 },
              { -5803, 10, -4 },
              { 1278, 10, -3 },
              { -6828, 10, -4 },
              { -2359, 10, -4 },
              { -2416, 10, -4 },
              { 17076, 10, -4 },
              { 12652, 10, -4 },
              { 20772, 10, -4 },
              { 32678, 10, -4 },
              { -26019, 10, -4 },
              { -26244, 10, -4 },
              { 2649, 10, -3 },
              { -40275, 10, -4 },
              { -40433, 10, -4 },
              { -14822, 10, -4 },
              { -758, 10, -4 },
              { -5283, 10, -4 },
              { 695, 10, -4 },
              { -5876, 10, -4 },
              { 12797, 10, -4 },
              { -349, 10, -4 },
              { 18326, 10, -4 },
              { 11754, 10, -4 },
              { -2115, 10, -4 },
              { -7497, 10, -4 },
              { -4762, 10, -4 },
              { -7582, 10, -4 },
              { 12817, 10, -4 },
              { 27938, 10, -4 },
              { 15212, 10, -4 },
              { 18601, 10, -4 },
              { 23633, 10, -4 },
              { 15084, 10, -4 },
              { 37561, 10, -4 },
              { 40138, 10, -4 },
              { -20253, 10, -4 },
              { -26578, 10, -4 },
              { -26601, 10, -4 },
              { -20607, 10, -4 },
              { 2222, 10, -3 },
              { 33635, 10, -4 },
              { -43133, 10, -4 },
              { -47402, 10, -4 },
              { -47588, 10, -4 },
              { -43431, 10, -4 },
              { -23342, 10, -4 },
              { -18746, 10, -4 },
              { -9307, 10, -4 },
              { -2554, 10, -4 },
              { -162, 10, -2 },
              { -15299, 10, -4 },
              { 18022, 10, -4 },
              { 27768, 10, -4 }
            },
            z {
              { -23812, 10, -4 },
              { -14351, 10, -4 },
              { -4303, 10, -4 },
              { 1487, 10, -4 },
              { -996, 10, -4 },
              { 18217, 10, -4 },
              { -2132, 10, -4 },
              { 301, 10, -4 },
              { -3602, 10, -4 },
              { 14674, 10, -4 },
              { 12229, 10, -4 },
              { 16573, 10, -4 },
              { -12781, 10, -4 },
              { -15043, 10, -4 },
              { -2493, 10, -4 },
              { -12839, 10, -4 },
              { -13733, 10, -4 },
              { -7496, 10, -4 },
              { -14263, 10, -4 },
              { 29637, 10, -4 },
              { 1115, 10, -3 },
              { 16138, 10, -4 },
              { 8393, 10, -4 },
              { -2843, 10, -4 },
              { 12475, 10, -4 },
              { -9995, 10, -4 },
              { 5322, 10, -4 },
              { -5913, 10, -4 },
              { -694, 10, -3 },
              { 2618, 10, -4 },
              { -13976, 10, -4 },
              { 21598, 10, -4 },
              { 19122, 10, -4 },
              { 1338, 10, -3 },
              { 27154, 10, -4 },
              { 11128, 10, -4 },
              { -992, 10, -3 },
              { -22139, 10, -4 },
              { -247, 10, -2 },
              { -717, 10, -3 },
              { -9969, 10, -4 },
              { 6679, 10, -4 },
              { -11698, 10, -4 },
              { -21894, 10, -4 },
              { -2325, 10, -3 },
              { -1029, 10, -3 },
              { -1443, 10, -3 },
              { 838, 10, -4 },
              { -9165, 10, -4 },
              { -24768, 10, -4 },
              { 28437, 10, -4 },
              { 31064, 10, -4 },
              { 38647, 10, -4 },
              { 26705, 10, -4 },
              { 1538, 10, -3 },
              { -6, 10, -1 },
              { 21199, 10, -4 },
              { 8642, 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 "000015F400000003"
              },
              {
                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 { 770648, 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 { 35529, 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 {
                  "105312 117 18265627661285934820",
                  "10928967 22 11959740351986631549",
                  "10930396 42 18192694685128367570",
                  "11069576 57 17845092857216253174",
                  "11513181 2 18339081463245545901",
                  "11720765 8 17973723567562344586",
                  "11796584 16 16128366078674537061",
                  "13383661 66 16054635182162968783",
                  "13533116 47 18059006182475339981",
                  "14068700 675 17699856125137520070",
                  "14950920 106 8358250467584643317",
                  "15082195 135 18341320167993861533",
                  "15163728 17 18336278927905972831",
                  "15475509 35 11023818496691859109",
                  "15537594 2 17632859746367678911",
                  "15803439 3 18058183884974150990",
                  "15842332 3 17344647941032057059",
                  "17138139 8 17417801906834217223",
                  "17980427 26 17313933256126024234",
                  "19309040 13 18196964156685835029",
                  "20721686 124 18188484683925457762",
                  "21033648 144 18040999591304130108",
                  "21033648 29 14851871578296445813",
                  "21860390 5 18186807971726317580",
                  "22393880 68 17489866059677348857",
                  "23559900 14 17986379006838636747",
                  "238 59 18340786870099233850",
                  "25222932 49 16198708442714786991",
                  "27425 322 18040431084496555179",
                  "2838139 119 18115026436811930180",
                  "3004659 81 17773026454727934175",
                  "312425 83 18265609897475382605",
                  "3472631 163 17749387092079636521",
                  "34797466 226 18260830359495706053",
                  "376196 1 18114464586217058720",
                  "44317340 157 18409733920525767209",
                  "44802255 64 17905074756592770372",
                  "46194498 28 18263926540630298901",
                  "5951187 136 17896593999436320717",
                  "59682541 52 18128520588975588349",
                  "633830 44 18188495662351541489",
                  "960060 61 17846490397172758905"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55827, 10, -2 },
                  { 129, 10, -1 },
                  { 41, 10, -1 },
                  { 224, 10, -2 },
                  { 1707, 10, -2 },
                  { 318, 10, -2 },
                  { 69, 10, -2 },
                  { -1087, 10, -2 },
                  { -772, 10, -2 },
                  { -535, 10, -2 },
                  { -253, 10, -2 },
                  { 51, 10, -2 },
                  { 25, 10, -2 },
                  { -68, 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 { 1165445, 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 { 3192, 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,
              254,
              237,
              212,
              44,
              429,
              295,
              346,
              180,
              31,
              266,
              425,
              50,
              418,
              25,
              206,
              395,
              336,
              178,
              214,
              259,
              376,
              204,
              281,
              74,
              401,
              47,
              86,
              338,
              382,
              260,
              169,
              264,
              369,
              342,
              280,
              18,
              105,
              194,
              340,
              115,
              400,
              351,
              393,
              334,
              274,
              356,
              108,
              73,
              286,
              327,
              176,
              121,
              192,
              267,
              116,
              320,
              402,
              339,
              309,
              197,
              321,
              359,
              64,
              171,
              268,
              209,
              199,
              348,
              236,
              353,
              397,
              39,
              151,
              368,
              141,
              213,
              173,
              316,
              229,
              92,
              303,
              11,
              95,
              181,
              63,
              265,
              162,
              137,
              296,
              315,
              427,
              300,
              431,
              358,
              119,
              77,
              153,
              416,
              357,
              179,
              190,
              127,
              9,
              269,
              144,
              223,
              335,
              219,
              128,
              76,
              319,
              384,
              419,
              102,
              157,
              60,
              232,
              136,
              21,
              298,
              81,
              207,
              322,
              344,
              235,
              248,
              414,
              326,
              174,
              97,
              202,
              167,
              156,
              189,
              23,
              208,
              404,
              150,
              193,
              430,
              276,
              435,
              311,
              94,
              55,
              314,
              398,
              408,
              308,
              380,
              155,
              318,
              183,
              138,
              67,
              317,
              19,
              134,
              109,
              75,
              394,
              323,
              263,
              233,
              8,
              40,
              305,
              299,
              421,
              287,
              238,
              301,
              90,
              133,
              345,
              332,
              385,
              10,
              205,
              168,
              46,
              370,
              360,
              36,
              83,
              217,
              201,
              283,
              146,
              426,
              381,
              56,
              379,
              239,
              211,
              277,
              154,
              355,
              122,
              37,
              231,
              349,
              140,
              292,
              391,
              415,
              24,
              100,
              216,
              383,
              289,
              258,
              413,
              241,
              279,
              32,
              273,
              255,
              33,
              182,
              72,
              126,
              132,
              30,
              35,
              247,
              20,
              185,
              422,
              147,
              120,
              123,
              284,
              48,
              101,
              396,
              80,
              58,
              125,
              343,
              143,
              29,
              256,
              432,
              87,
              26,
              198,
              99,
              291,
              329,
              170,
              341,
              139,
              252,
              89,
              220,
              71,
              249,
              374,
              41,
              1,
              387,
              354,
              175,
              324,
              392,
              177,
              278,
              218,
              69,
              330,
              111,
              282,
              131,
              312,
              38,
              103,
              242,
              4,
              350,
              118,
              27,
              62,
              34,
              228,
              124,
              325,
              261,
              302,
              372,
              306,
              203,
              270,
              406,
              275,
              142,
              373,
              160,
              227,
              184,
              245,
              12,
              117,
              186,
              45,
              246,
              28,
              187,
              68,
              234,
              333,
              285,
              362,
              98,
              307,
              337,
              51,
              371,
              70,
              328,
              347,
              222,
              191,
              262,
              145,
              2,
              13,
              59,
              272,
              82,
              65,
              188,
              104,
              251,
              113,
              135,
              159,
              96,
              91,
              17,
              389,
              129,
              166,
              361,
              412,
              230,
              313,
              85,
              165,
              210,
              288,
              293,
              378,
              158,
              15,
              294,
              399,
              161,
              42,
              130,
              149,
              200,
              403,
              409,
              52,
              152,
              244,
              352,
              331,
              61,
              148,
              253,
              22,
              375,
              417,
              14,
              84,
              271,
              297,
              163,
              290,
              240,
              195,
              411,
              304,
              112,
              43,
              367,
              16,
              79,
              388,
              215,
              6,
              66,
              224,
              310,
              54,
              410,
              7,
              172,
              221,
              257,
              114,
              49,
              428,
              5,
              196,
              225,
              377,
              110,
              243,
              78,
              106,
              107,
              250,
              226,
              57,
              164,
              53,
              93,
              88
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.18",
          "10 0.3",
          "15 0.27",
          "16 0.27",
          "17 0.28",
          "2 -0.18",
          "20 0.3",
          "21 0.57",
          "22 0.2",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 0.18",
          "27 -0.15",
          "28 0.18",
          "3 -0.56",
          "4 -0.57",
          "5 -0.81",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.66",
          "7 0.28",
          "8 0.27"
        }
      },
      {
        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 { 78, 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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "5 3 7 13 14 17 rings",
          "5 5 15 16 18 19 rings",
          "6 23 24 25 26 27 28 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}