PC-Compounds ::= {
  {
    id {
      id cid 51626001
    },
    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,
        65
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        22,
        30,
        24,
        32,
        31,
        33,
        10,
        11,
        12,
        13,
        14,
        15,
        8,
        17,
        21,
        9,
        17,
        9,
        13,
        34,
        35,
        14,
        36,
        37,
        16,
        17,
        38,
        39,
        40,
        41,
        42,
        18,
        43,
        44,
        19,
        20,
        45,
        46,
        47,
        22,
        48,
        23,
        49,
        25,
        50,
        51,
        24,
        24,
        52,
        26,
        27,
        28,
        53,
        29,
        54,
        31,
        55,
        31,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 4,
        top 16,
        bottom 17,
        below 38,
        parity clockwise,
        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,
          65
        },
        conformers {
          {
            x {
              { 65, 10, -4 },
              { -1945, 10, -3 },
              { -54979, 10, -4 },
              { 23032, 10, -4 },
              { 46847, 10, -4 },
              { 687, 10, -4 },
              { 959, 10, -3 },
              { 63, 10, -4 },
              { 5519, 10, -4 },
              { 29907, 10, -4 },
              { 2503, 10, -3 },
              { 8791, 10, -4 },
              { 44839, 10, -4 },
              { 39959, 10, -4 },
              { 6109, 10, -3 },
              { 1227, 10, -4 },
              { 6504, 10, -4 },
              { 6817, 10, -3 },
              { 4099, 10, -4 },
              { -857, 10, -3 },
              { -4372, 10, -4 },
              { -283, 10, -3 },
              { -15499, 10, -4 },
              { -12628, 10, -4 },
              { -17862, 10, -4 },
              { -19544, 10, -4 },
              { -28654, 10, -4 },
              { -32018, 10, -4 },
              { -41128, 10, -4 },
              { 10213, 10, -4 },
              { -42809, 10, -4 },
              { -29304, 10, -4 },
              { -55989, 10, -4 },
              { 29316, 10, -4 },
              { 25499, 10, -4 },
              { 20283, 10, -4 },
              { 20712, 10, -4 },
              { 4623, 10, -4 },
              { 49643, 10, -4 },
              { 49106, 10, -4 },
              { 40973, 10, -4 },
              { 44423, 10, -4 },
              { 62263, 10, -4 },
              { 65999, 10, -4 },
              { 78147, 10, -4 },
              { 69627, 10, -4 },
              { 62789, 10, -4 },
              { 11925, 10, -4 },
              { -10845, 10, -4 },
              { 3142, 10, -4 },
              { -5161, 10, -4 },
              { -22949, 10, -4 },
              { -11221, 10, -4 },
              { -27559, 10, -4 },
              { -32619, 10, -4 },
              { -49503, 10, -4 },
              { 19961, 10, -4 },
              { 7382, 10, -4 },
              { 11165, 10, -4 },
              { -24834, 10, -4 },
              { -33737, 10, -4 },
              { -37423, 10, -4 },
              { -66343, 10, -4 },
              { -49637, 10, -4 },
              { -54028, 10, -4 }
            },
            y {
              { -44292, 10, -4 },
              { -46418, 10, -4 },
              { 15536, 10, -4 },
              { 1055, 10, -4 },
              { 77, 10, -2 },
              { 20391, 10, -4 },
              { 3093, 10, -4 },
              { 2293, 10, -3 },
              { 12315, 10, -4 },
              { 13884, 10, -4 },
              { -3836, 10, -4 },
              { 2293, 10, -4 },
              { 12595, 10, -4 },
              { -512, 10, -3 },
              { 6448, 10, -4 },
              { -10781, 10, -4 },
              { 8292, 10, -4 },
              { 19831, 10, -4 },
              { -21705, 10, -4 },
              { -11846, 10, -4 },
              { 29826, 10, -4 },
              { -33693, 10, -4 },
              { -23834, 10, -4 },
              { -34757, 10, -4 },
              { 26021, 10, -4 },
              { 24495, 10, -4 },
              { 24024, 10, -4 },
              { 20974, 10, -4 },
              { 20504, 10, -4 },
              { -42368, 10, -4 },
              { 18979, 10, -4 },
              { -46671, 10, -4 },
              { 14136, 10, -4 },
              { 17295, 10, -4 },
              { 2171, 10, -3 },
              { 2849, 10, -4 },
              { -13809, 10, -4 },
              { 9273, 10, -4 },
              { 5947, 10, -4 },
              { 22594, 10, -4 },
              { -8339, 10, -4 },
              { -12949, 10, -4 },
              { 2999, 10, -4 },
              { -941, 10, -4 },
              { 19122, 10, -4 },
              { 22829, 10, -4 },
              { 27783, 10, -4 },
              { -20445, 10, -4 },
              { -3495, 10, -4 },
              { 30951, 10, -4 },
              { 39618, 10, -4 },
              { -23939, 10, -4 },
              { 26026, 10, -4 },
              { 25251, 10, -4 },
              { 19948, 10, -4 },
              { 18978, 10, -4 },
              { -4039, 10, -3 },
              { -34695, 10, -4 },
              { -51778, 10, -4 },
              { -452, 10, -2 },
              { -56684, 10, -4 },
              { -39596, 10, -4 },
              { 11369, 10, -4 },
              { 6017, 10, -4 },
              { 23612, 10, -4 }
            },
            z {
              { 14519, 10, -4 },
              { -5163, 10, -4 },
              { -12869, 10, -4 },
              { -1244, 10, -4 },
              { -16228, 10, -4 },
              { 17673, 10, -4 },
              { 27252, 10, -4 },
              { 30818, 10, -4 },
              { 36627, 10, -4 },
              { 665, 10, -4 },
              { -1494, 10, -3 },
              { 1801, 10, -4 },
              { -2534, 10, -4 },
              { -18153, 10, -4 },
              { -19257, 10, -4 },
              { -38, 10, -4 },
              { 15595, 10, -4 },
              { -17995, 10, -4 },
              { 8146, 10, -4 },
              { -991, 10, -3 },
              { 8046, 10, -4 },
              { 6462, 10, -4 },
              { -11594, 10, -4 },
              { -3408, 10, -4 },
              { 2467, 10, -4 },
              { -11296, 10, -4 },
              { 11076, 10, -4 },
              { -1645, 10, -3 },
              { 5923, 10, -4 },
              { 24355, 10, -4 },
              { -784, 10, -3 },
              { -15471, 10, -4 },
              { -27034, 10, -4 },
              { 11059, 10, -4 },
              { -5659, 10, -4 },
              { -22255, 10, -4 },
              { -16324, 10, -4 },
              { -5552, 10, -4 },
              { 4774, 10, -4 },
              { -1224, 10, -4 },
              { -2859, 10, -3 },
              { -11869, 10, -4 },
              { -29605, 10, -4 },
              { -128, 10, -2 },
              { -22471, 10, -4 },
              { -7572, 10, -4 },
              { -23268, 10, -4 },
              { 15538, 10, -4 },
              { -16461, 10, -4 },
              { 157, 10, -4 },
              { 12934, 10, -4 },
              { -19474, 10, -4 },
              { -18115, 10, -4 },
              { 21814, 10, -4 },
              { -27231, 10, -4 },
              { 12676, 10, -4 },
              { 19767, 10, -4 },
              { 31642, 10, -4 },
              { 29875, 10, -4 },
              { -25363, 10, -4 },
              { -15446, 10, -4 },
              { -13469, 10, -4 },
              { -29278, 10, -4 },
              { -30736, 10, -4 },
              { -32164, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0313C01100000002"
              },
              {
                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 { 1027698, 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 { 50755, 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 {
                  "11582403 64 17313386690929679864",
                  "11621639 254 15460767567449408887",
                  "11991303 11 18188512232156294286",
                  "12156800 1 18121756555716318137",
                  "12160290 23 17763795105329906862",
                  "12293681 25 17489297659499944088",
                  "12788726 201 18191022507302179318",
                  "13149001 5 18059851813453096920",
                  "133893 2 17324671897856378378",
                  "13911987 19 18334016064384056669",
                  "15219648 60 18198317689791132223",
                  "15463212 79 18260269650929605452",
                  "15775530 1 17985540302314638512",
                  "17138139 8 17988351568683308853",
                  "17492 54 18408040684655386805",
                  "17909252 39 16557901187748854022",
                  "18603816 31 14328945850150595326",
                  "19319366 153 17555754113783776577",
                  "19958102 18 18268724831059733980",
                  "20600515 1 17034408975428704139",
                  "20739085 24 17472960823302891979",
                  "21304303 282 17896040009043336938",
                  "21756936 100 16588312726260163500",
                  "23559900 14 17542760046891459565",
                  "244849 19 17273683454704217088",
                  "3052486 1 18193530437384514649",
                  "3493558 16 17175741295353864188",
                  "394222 165 18046072562077450354",
                  "404807 78 17968659432554773155",
                  "4258327 124 17897751935758147396",
                  "437795 70 18058157509495875815",
                  "4409770 3 18270978923748001678",
                  "44802255 64 17606150388414999622",
                  "469060 322 17898320365809476873",
                  "550186 7 17169012043568035000",
                  "6823239 73 16342555272813190177"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63163, 10, -2 },
                  { 1001, 10, -2 },
                  { 603, 10, -2 },
                  { 291, 10, -2 },
                  { 909, 10, -2 },
                  { 977, 10, -2 },
                  { -186, 10, -2 },
                  { -989, 10, -2 },
                  { 1102, 10, -2 },
                  { -508, 10, -2 },
                  { -102, 10, -2 },
                  { 26, 10, -2 },
                  { -67, 10, -2 },
                  { -127, 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 { 1338863, 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 { 3545, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              202,
              155,
              266,
              191,
              170,
              48,
              244,
              103,
              206,
              245,
              238,
              250,
              160,
              116,
              97,
              79,
              112,
              99,
              171,
              76,
              204,
              205,
              231,
              278,
              127,
              265,
              95,
              221,
              114,
              258,
              34,
              187,
              230,
              19,
              150,
              249,
              268,
              135,
              222,
              212,
              164,
              199,
              236,
              115,
              247,
              87,
              263,
              255,
              119,
              257,
              211,
              132,
              232,
              53,
              154,
              252,
              234,
              24,
              147,
              251,
              184,
              235,
              36,
              26,
              193,
              96,
              156,
              102,
              71,
              197,
              209,
              229,
              44,
              93,
              88,
              217,
              198,
              262,
              225,
              243,
              196,
              80,
              133,
              157,
              117,
              46,
              130,
              58,
              66,
              60,
              271,
              35,
              237,
              42,
              22,
              272,
              136,
              167,
              162,
              153,
              28,
              27,
              214,
              253,
              256,
              215,
              63,
              149,
              240,
              20,
              105,
              190,
              216,
              173,
              274,
              176,
              91,
              67,
              50,
              139,
              158,
              68,
              8,
              172,
              134,
              183,
              52,
              213,
              83,
              178,
              140,
              51,
              264,
              13,
              106,
              144,
              267,
              201,
              141,
              151,
              16,
              111,
              121,
              224,
              223,
              168,
              152,
              207,
              246,
              55,
              94,
              31,
              177,
              228,
              182,
              159,
              165,
              1,
              6,
              126,
              108,
              188,
              259,
              104,
              49,
              192,
              203,
              189,
              239,
              72,
              64,
              137,
              254,
              220,
              69,
              23,
              260,
              57,
              138,
              161,
              113,
              195,
              273,
              125,
              200,
              61,
              269,
              186,
              131,
              77,
              174,
              78,
              39,
              248,
              45,
              276,
              169,
              166,
              98,
              142,
              122,
              148,
              12,
              233,
              180,
              75,
              65,
              175,
              146,
              179,
              41,
              227,
              62,
              218,
              143,
              129,
              101,
              73,
              241,
              194,
              86,
              185,
              37,
              242,
              54,
              10,
              226,
              277,
              109,
              11,
              43,
              15,
              261,
              110,
              123,
              74,
              85,
              270,
              100,
              219,
              181,
              92,
              128,
              208,
              14,
              124,
              163,
              18,
              32,
              56,
              59,
              82,
              120,
              81,
              275,
              107,
              70,
              25,
              89,
              33,
              17,
              210,
              30,
              145,
              40,
              38,
              47,
              7,
              3,
              84,
              90,
              21,
              29,
              4,
              118,
              5,
              9
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.36",
          "10 0.27",
          "11 0.27",
          "12 0.59",
          "13 0.27",
          "14 0.27",
          "15 0.27",
          "16 -0.14",
          "17 0.01",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.4",
          "22 0.08",
          "23 -0.15",
          "24 0.08",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "31 0.08",
          "32 0.28",
          "33 0.28",
          "4 -0.81",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 0.31",
          "7 -0.34",
          "8 -0.42"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 102, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "3 6 7 17 cation",
          "5 6 7 8 9 17 rings",
          "6 16 19 20 22 23 24 rings",
          "6 25 26 27 28 29 31 rings",
          "6 4 5 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}