PC-Compounds ::= {
  {
    id {
      id cid 51626253
    },
    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,
        66,
        67,
        68,
        69,
        70,
        71
      },
      element {
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        31,
        34,
        33,
        35,
        9,
        14,
        15,
        16,
        17,
        18,
        7,
        19,
        23,
        8,
        19,
        8,
        10,
        11,
        36,
        12,
        37,
        38,
        13,
        39,
        40,
        13,
        41,
        42,
        43,
        44,
        16,
        45,
        46,
        17,
        47,
        48,
        49,
        50,
        51,
        52,
        19,
        20,
        53,
        21,
        22,
        24,
        54,
        25,
        55,
        26,
        56,
        57,
        27,
        58,
        27,
        59,
        28,
        60,
        61,
        62,
        29,
        30,
        31,
        63,
        32,
        64,
        33,
        33,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 4,
        top 19,
        bottom 20,
        below 53,
        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,
          66,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { -47515, 10, -4 },
              { -53591, 10, -4 },
              { 48015, 10, -4 },
              { 19797, 10, -4 },
              { -7198, 10, -4 },
              { 3511, 10, -4 },
              { -9971, 10, -4 },
              { -3392, 10, -4 },
              { 61665, 10, -4 },
              { 67675, 10, -4 },
              { 71474, 10, -4 },
              { 82671, 10, -4 },
              { 8512, 10, -3 },
              { 43053, 10, -4 },
              { 3908, 10, -3 },
              { 28726, 10, -4 },
              { 24757, 10, -4 },
              { 6141, 10, -4 },
              { 1017, 10, -4 },
              { -3436, 10, -4 },
              { -10231, 10, -4 },
              { -5421, 10, -4 },
              { -12676, 10, -4 },
              { -19012, 10, -4 },
              { -14201, 10, -4 },
              { -27991, 10, -4 },
              { -20997, 10, -4 },
              { -34801, 10, -4 },
              { -38059, 10, -4 },
              { -37853, 10, -4 },
              { -44368, 10, -4 },
              { -44162, 10, -4 },
              { -47421, 10, -4 },
              { -44051, 10, -4 },
              { -56356, 10, -4 },
              { 61988, 10, -4 },
              { 64043, 10, -4 },
              { 65661, 10, -4 },
              { 69985, 10, -4 },
              { 70843, 10, -4 },
              { 88471, 10, -4 },
              { 85695, 10, -4 },
              { 89317, 10, -4 },
              { 92231, 10, -4 },
              { 43407, 10, -4 },
              { 4916, 10, -3 },
              { 42236, 10, -4 },
              { 39161, 10, -4 },
              { 28696, 10, -4 },
              { 25821, 10, -4 },
              { 18937, 10, -4 },
              { 24438, 10, -4 },
              { 6534, 10, -4 },
              { -8764, 10, -4 },
              { -326, 10, -4 },
              { -8384, 10, -4 },
              { -9459, 10, -4 },
              { -24165, 10, -4 },
              { -15777, 10, -4 },
              { -31294, 10, -4 },
              { -31429, 10, -4 },
              { -27814, 10, -4 },
              { -3541, 10, -3 },
              { -35482, 10, -4 },
              { -46245, 10, -4 },
              { -3322, 10, -3 },
              { -49487, 10, -4 },
              { -47229, 10, -4 },
              { -63461, 10, -4 },
              { -47201, 10, -4 },
              { -61188, 10, -4 }
            },
            y {
              { 20642, 10, -4 },
              { 15526, 10, -4 },
              { 2808, 10, -4 },
              { -1599, 10, -4 },
              { -25623, 10, -4 },
              { -23932, 10, -4 },
              { -36914, 10, -4 },
              { -35825, 10, -4 },
              { 5411, 10, -4 },
              { 17928, 10, -4 },
              { -5427, 10, -4 },
              { 16276, 10, -4 },
              { 1215, 10, -4 },
              { -9898, 10, -4 },
              { 13831, 10, -4 },
              { -12623, 10, -4 },
              { 111, 10, -2 },
              { -4201, 10, -4 },
              { -17779, 10, -4 },
              { 7018, 10, -4 },
              { 6631, 10, -4 },
              { 1769, 10, -3 },
              { -23204, 10, -4 },
              { 16917, 10, -4 },
              { 27976, 10, -4 },
              { -24007, 10, -4 },
              { 27589, 10, -4 },
              { -13441, 10, -4 },
              { -1113, 10, -4 },
              { -1601, 10, -3 },
              { 8647, 10, -4 },
              { -625, 10, -3 },
              { 6079, 10, -4 },
              { 22462, 10, -4 },
              { 121, 10, -2 },
              { 6376, 10, -4 },
              { 27227, 10, -4 },
              { 18327, 10, -4 },
              { -8191, 10, -4 },
              { -14532, 10, -4 },
              { 20664, 10, -4 },
              { 21318, 10, -4 },
              { -1026, 10, -4 },
              { -2407, 10, -4 },
              { -9899, 10, -4 },
              { -18294, 10, -4 },
              { 23206, 10, -4 },
              { 1541, 10, -3 },
              { -14126, 10, -4 },
              { -22126, 10, -4 },
              { 19605, 10, -4 },
              { 11167, 10, -4 },
              { -4543, 10, -4 },
              { -139, 10, -3 },
              { 18093, 10, -4 },
              { -30811, 10, -4 },
              { -13461, 10, -4 },
              { 16698, 10, -4 },
              { 36268, 10, -4 },
              { -23041, 10, -4 },
              { -33927, 10, -4 },
              { 35611, 10, -4 },
              { 318, 10, -4 },
              { -25595, 10, -4 },
              { -895, 10, -3 },
              { 22006, 10, -4 },
              { 15506, 10, -4 },
              { 32559, 10, -4 },
              { 379, 10, -3 },
              { 10194, 10, -4 },
              { 20789, 10, -4 }
            },
            z {
              { -13664, 10, -4 },
              { 12973, 10, -4 },
              { -2, 10, -1 },
              { 2494, 10, -4 },
              { -4897, 10, -4 },
              { 13884, 10, -4 },
              { 1772, 10, -4 },
              { 1325, 10, -3 },
              { 2531, 10, -4 },
              { -3749, 10, -4 },
              { -1778, 10, -4 },
              { -1435, 10, -4 },
              { -155, 10, -4 },
              { 3425, 10, -4 },
              { 1768, 10, -4 },
              { -1282, 10, -4 },
              { -295, 10, -3 },
              { -2017, 10, -4 },
              { 2555, 10, -4 },
              { 1713, 10, -4 },
              { 13888, 10, -4 },
              { -7046, 10, -4 },
              { -17989, 10, -4 },
              { 17305, 10, -4 },
              { -363, 10, -3 },
              { -18438, 10, -4 },
              { 8546, 10, -4 },
              { -10086, 10, -4 },
              { -15738, 10, -4 },
              { 3282, 10, -4 },
              { -8026, 10, -4 },
              { 10995, 10, -4 },
              { 534, 10, -3 },
              { -2738, 10, -3 },
              { 2654, 10, -3 },
              { 13485, 10, -4 },
              { 737, 10, -4 },
              { -14532, 10, -4 },
              { -12296, 10, -4 },
              { 4263, 10, -4 },
              { -9616, 10, -4 },
              { 7817, 10, -4 },
              { 9721, 10, -4 },
              { -7647, 10, -4 },
              { 14405, 10, -4 },
              { -71, 10, -4 },
              { -2939, 10, -4 },
              { 1264, 10, -3 },
              { -1217, 10, -3 },
              { 3295, 10, -4 },
              { 716, 10, -4 },
              { -1393, 10, -3 },
              { -12988, 10, -4 },
              { 21053, 10, -4 },
              { -16635, 10, -4 },
              { -24614, 10, -4 },
              { -21709, 10, -4 },
              { 26857, 10, -4 },
              { -10464, 10, -4 },
              { -28862, 10, -4 },
              { -15231, 10, -4 },
              { 11217, 10, -4 },
              { -2616, 10, -3 },
              { 7807, 10, -4 },
              { 21289, 10, -4 },
              { -28934, 10, -4 },
              { -33865, 10, -4 },
              { -30186, 10, -4 },
              { 27215, 10, -4 },
              { 32232, 10, -4 },
              { 31129, 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 "0313C10D00000001"
              },
              {
                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 { 979554, 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 { 50756, 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 {
                  "10119406 146 18410583855889150518",
                  "10165383 225 18410008824323964389",
                  "10675989 125 16891997519845447789",
                  "10906281 52 18340780316374584110",
                  "11007060 377 18188202212636685562",
                  "11135926 11 18341331097952068981",
                  "12788726 201 18341886399096458450",
                  "14394314 77 18411423899166611936",
                  "14765038 42 18129955494135213825",
                  "14840074 17 18412547574759864849",
                  "14856354 85 16845292760724375933",
                  "15021287 119 17022902406250872566",
                  "15183329 4 18410282641131497158",
                  "15219462 58 16155683289846520504",
                  "15274700 242 17895741933975712586",
                  "15297060 5 17775574125953138699",
                  "15361156 5 18270963578710632980",
                  "19311894 1 18200588206950272215",
                  "19958102 18 18060143103068071086",
                  "20766409 102 17902802095960190252",
                  "21236236 1 18342739641821035670",
                  "23559900 14 18059283383675183632",
                  "350125 39 18341896307791822896",
                  "4173938 77 17386011732126588788",
                  "4258327 124 17969238874961188876",
                  "444769 64 18411138039492106074",
                  "469060 322 18040722493732270727",
                  "5171179 24 17272278317556582768",
                  "59755656 520 18341896290216054816",
                  "6669772 16 18341618057924575974",
                  "7226269 152 18342174488058820080"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67866, 10, -2 },
                  { 175, 10, -1 },
                  { 35, 10, -1 },
                  { 179, 10, -2 },
                  { 4111, 10, -2 },
                  { 182, 10, -2 },
                  { 19, 10, -2 },
                  { -844, 10, -2 },
                  { 29, 10, -2 },
                  { -284, 10, -2 },
                  { 11, 10, -2 },
                  { -39, 10, -1 },
                  { -4, 10, -1 },
                  { -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 { 1451184, 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 { 3771, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              148,
              179,
              204,
              133,
              130,
              116,
              107,
              132,
              86,
              64,
              51,
              30,
              99,
              26,
              246,
              210,
              83,
              176,
              121,
              188,
              102,
              151,
              231,
              24,
              229,
              160,
              240,
              174,
              180,
              62,
              120,
              238,
              67,
              96,
              23,
              97,
              21,
              194,
              156,
              163,
              38,
              143,
              170,
              201,
              220,
              129,
              236,
              182,
              111,
              140,
              125,
              16,
              237,
              241,
              91,
              225,
              149,
              134,
              14,
              216,
              211,
              217,
              186,
              105,
              150,
              219,
              122,
              25,
              35,
              41,
              214,
              135,
              172,
              48,
              213,
              106,
              5,
              119,
              112,
              233,
              183,
              171,
              123,
              79,
              78,
              154,
              192,
              166,
              223,
              109,
              65,
              235,
              18,
              52,
              4,
              191,
              177,
              73,
              59,
              108,
              89,
              197,
              69,
              87,
              159,
              242,
              55,
              173,
              13,
              162,
              84,
              221,
              58,
              137,
              209,
              175,
              142,
              54,
              168,
              90,
              178,
              37,
              8,
              82,
              100,
              93,
              39,
              245,
              158,
              72,
              113,
              206,
              124,
              66,
              29,
              61,
              104,
              190,
              207,
              169,
              138,
              181,
              185,
              81,
              117,
              95,
              193,
              244,
              11,
              63,
              47,
              49,
              226,
              33,
              27,
              167,
              68,
              115,
              22,
              9,
              161,
              165,
              103,
              40,
              71,
              243,
              234,
              145,
              200,
              53,
              36,
              74,
              136,
              196,
              10,
              92,
              228,
              110,
              141,
              43,
              147,
              101,
              208,
              75,
              239,
              44,
              198,
              80,
              215,
              56,
              34,
              50,
              46,
              205,
              164,
              218,
              203,
              7,
              222,
              131,
              139,
              199,
              114,
              230,
              70,
              153,
              152,
              12,
              157,
              77,
              17,
              15,
              232,
              76,
              155,
              144,
              118,
              31,
              60,
              88,
              195,
              202,
              3,
              85,
              32,
              2,
              94,
              127,
              45,
              187,
              212,
              19,
              227,
              20,
              28,
              184,
              146,
              6,
              189,
              126,
              57,
              247,
              42,
              98,
              224,
              128
            }
          }
        }
      }
    },
    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",
          "14 0.27",
          "15 0.27",
          "16 0.27",
          "17 0.27",
          "18 0.59",
          "19 0.01",
          "2 -0.36",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 0.26",
          "24 -0.15",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 -0.14",
          "29 -0.15",
          "3 -0.81",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 0.08",
          "34 0.28",
          "35 0.28",
          "4 -0.81",
          "5 0.31",
          "54 0.15",
          "55 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.34",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "7 -0.42",
          "9 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 { 112, 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 cation",
          "1 4 cation",
          "3 5 6 19 cation",
          "5 5 6 7 8 19 rings",
          "5 9 10 11 12 13 rings",
          "6 20 21 22 24 25 27 rings",
          "6 28 29 30 31 32 33 rings",
          "6 3 4 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}