PC-Compounds ::= {
  {
    id {
      id cid 67595216
    },
    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,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      element {
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        21,
        34,
        21,
        32,
        36,
        6,
        7,
        8,
        11,
        13,
        14,
        9,
        43,
        44,
        10,
        45,
        46,
        11,
        47,
        48,
        10,
        49,
        50,
        51,
        52,
        53,
        54,
        13,
        15,
        16,
        21,
        15,
        19,
        20,
        17,
        18,
        55,
        24,
        25,
        26,
        27,
        22,
        56,
        23,
        57,
        23,
        58,
        59,
        28,
        60,
        29,
        61,
        30,
        62,
        31,
        63,
        32,
        64,
        32,
        65,
        33,
        66,
        33,
        67,
        68,
        35,
        69,
        70,
        71,
        72,
        73,
        37,
        74,
        75,
        38,
        39,
        40,
        76,
        41,
        77,
        42,
        78,
        42,
        79,
        80
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 12,
        top 17,
        bottom 18,
        below 55,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { -3872, 10, -4 },
              { -4629, 10, -4 },
              { 45734, 10, -4 },
              { -37552, 10, -4 },
              { -30314, 10, -4 },
              { -52089, 10, -4 },
              { -3225, 10, -3 },
              { -33034, 10, -4 },
              { -54091, 10, -4 },
              { -41066, 10, -4 },
              { -34811, 10, -4 },
              { -17959, 10, -4 },
              { -18466, 10, -4 },
              { -37539, 10, -4 },
              { -29966, 10, -4 },
              { -6935, 10, -4 },
              { 74, 10, -2 },
              { -8813, 10, -4 },
              { -50072, 10, -4 },
              { -35133, 10, -4 },
              { -8644, 10, -4 },
              { -54994, 10, -4 },
              { -47657, 10, -4 },
              { 15956, 10, -4 },
              { 11727, 10, -4 },
              { -3855, 10, -4 },
              { -15463, 10, -4 },
              { 28839, 10, -4 },
              { 24611, 10, -4 },
              { -5547, 10, -4 },
              { -17156, 10, -4 },
              { 33167, 10, -4 },
              { -12198, 10, -4 },
              { 6027, 10, -4 },
              { 9842, 10, -4 },
              { 49497, 10, -4 },
              { 63691, 10, -4 },
              { 6641, 10, -3 },
              { 74163, 10, -4 },
              { 79605, 10, -4 },
              { 87358, 10, -4 },
              { 90078, 10, -4 },
              { -57254, 10, -4 },
              { -5608, 10, -3 },
              { -33346, 10, -4 },
              { -21698, 10, -4 },
              { -22332, 10, -4 },
              { -38043, 10, -4 },
              { -62696, 10, -4 },
              { -55783, 10, -4 },
              { -36452, 10, -4 },
              { -42742, 10, -4 },
              { -45303, 10, -4 },
              { -29173, 10, -4 },
              { -7006, 10, -4 },
              { -55867, 10, -4 },
              { -29568, 10, -4 },
              { -64701, 10, -4 },
              { -51695, 10, -4 },
              { 13107, 10, -4 },
              { 5182, 10, -4 },
              { 1349, 10, -4 },
              { -19451, 10, -4 },
              { 35448, 10, -4 },
              { 27271, 10, -4 },
              { -1685, 10, -4 },
              { -22332, 10, -4 },
              { -13515, 10, -4 },
              { 1922, 10, -4 },
              { 14838, 10, -4 },
              { 138, 10, -2 },
              { 1062, 10, -4 },
              { 17388, 10, -4 },
              { 48876, 10, -4 },
              { 43054, 10, -4 },
              { 58339, 10, -4 },
              { 72179, 10, -4 },
              { 81724, 10, -4 },
              { 95514, 10, -4 },
              { 100352, 10, -4 }
            },
            y {
              { 14678, 10, -4 },
              { -414, 10, -3 },
              { -2302, 10, -4 },
              { 40868, 10, -4 },
              { 3885, 10, -4 },
              { 42405, 10, -4 },
              { 52931, 10, -4 },
              { 2869, 10, -3 },
              { 57021, 10, -4 },
              { 63945, 10, -4 },
              { 16696, 10, -4 },
              { -13773, 10, -4 },
              { -249, 10, -3 },
              { -3096, 10, -4 },
              { -14287, 10, -4 },
              { -23616, 10, -4 },
              { -17835, 10, -4 },
              { -36349, 10, -4 },
              { -389, 10, -4 },
              { -23227, 10, -4 },
              { 2173, 10, -4 },
              { -9396, 10, -4 },
              { -20645, 10, -4 },
              { -22548, 10, -4 },
              { -7903, 10, -4 },
              { -48604, 10, -4 },
              { -35544, 10, -4 },
              { -17333, 10, -4 },
              { -2688, 10, -4 },
              { -60055, 10, -4 },
              { -46992, 10, -4 },
              { -7403, 10, -4 },
              { -59248, 10, -4 },
              { 20436, 10, -4 },
              { 34083, 10, -4 },
              { 784, 10, -3 },
              { 11915, 10, -4 },
              { 22292, 10, -4 },
              { 5324, 10, -4 },
              { 2608, 10, -3 },
              { 9112, 10, -4 },
              { 19489, 10, -4 },
              { 358, 10, -2 },
              { 40597, 10, -4 },
              { 52571, 10, -4 },
              { 54575, 10, -4 },
              { 29532, 10, -4 },
              { 27139, 10, -4 },
              { 6135, 10, -3 },
              { 58101, 10, -4 },
              { 68426, 10, -4 },
              { 71926, 10, -4 },
              { 14985, 10, -4 },
              { 17762, 10, -4 },
              { -27489, 10, -4 },
              { 8333, 10, -4 },
              { -32057, 10, -4 },
              { -7586, 10, -4 },
              { -27507, 10, -4 },
              { -30084, 10, -4 },
              { -4171, 10, -4 },
              { -49377, 10, -4 },
              { -26199, 10, -4 },
              { -21001, 10, -4 },
              { 5016, 10, -4 },
              { -69596, 10, -4 },
              { -46368, 10, -4 },
              { -68162, 10, -4 },
              { 214, 10, -2 },
              { 13936, 10, -4 },
              { 33265, 10, -4 },
              { 40606, 10, -4 },
              { 38796, 10, -4 },
              { 4122, 10, -4 },
              { 1667, 10, -3 },
              { 27489, 10, -4 },
              { -2792, 10, -4 },
              { 34156, 10, -4 },
              { 3977, 10, -4 },
              { 22435, 10, -4 }
            },
            z {
              { 9356, 10, -4 },
              { 22592, 10, -4 },
              { -327, 10, -4 },
              { 4535, 10, -4 },
              { 706, 10, -4 },
              { 4057, 10, -4 },
              { -1814, 10, -4 },
              { -2031, 10, -4 },
              { 7778, 10, -4 },
              { 3887, 10, -4 },
              { 7271, 10, -4 },
              { -4611, 10, -4 },
              { 3246, 10, -4 },
              { -8705, 10, -4 },
              { -12232, 10, -4 },
              { -5092, 10, -4 },
              { -3813, 10, -4 },
              { 3563, 10, -4 },
              { -14311, 10, -4 },
              { -2182, 10, -3 },
              { 12569, 10, -4 },
              { -23798, 10, -4 },
              { -27512, 10, -4 },
              { 6143, 10, -4 },
              { -126, 10, -2 },
              { -886, 10, -4 },
              { 15797, 10, -4 },
              { 7312, 10, -4 },
              { -11433, 10, -4 },
              { 6899, 10, -4 },
              { 23583, 10, -4 },
              { -1477, 10, -4 },
              { 19133, 10, -4 },
              { 17946, 10, -4 },
              { 12618, 10, -4 },
              { -9632, 10, -4 },
              { -6962, 10, -4 },
              { 1954, 10, -4 },
              { -13398, 10, -4 },
              { 4432, 10, -4 },
              { -1092, 10, -3 },
              { -2004, 10, -4 },
              { 1109, 10, -3 },
              { -6007, 10, -4 },
              { -1273, 10, -3 },
              { 587, 10, -4 },
              { -4336, 10, -4 },
              { -11667, 10, -4 },
              { 2578, 10, -4 },
              { 18557, 10, -4 },
              { 12766, 10, -4 },
              { -3416, 10, -4 },
              { 9939, 10, -4 },
              { 16592, 10, -4 },
              { -15422, 10, -4 },
              { -1148, 10, -3 },
              { -24827, 10, -4 },
              { -28343, 10, -4 },
              { -34908, 10, -4 },
              { 13395, 10, -4 },
              { -20433, 10, -4 },
              { -10394, 10, -4 },
              { 19585, 10, -4 },
              { 15118, 10, -4 },
              { -18586, 10, -4 },
              { 3436, 10, -4 },
              { 33111, 10, -4 },
              { 25196, 10, -4 },
              { 28055, 10, -4 },
              { 18206, 10, -4 },
              { 244, 10, -3 },
              { 12099, 10, -4 },
              { 18975, 10, -4 },
              { -19946, 10, -4 },
              { -8577, 10, -4 },
              { 7049, 10, -4 },
              { -20347, 10, -4 },
              { 11378, 10, -4 },
              { -15926, 10, -4 },
              { -73, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04076BD000000001"
              },
              {
                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 { 12156, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 50842, 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 {
                  "10032420 55 18271509953498898953",
                  "10290309 65 18335146431637577330",
                  "10675989 125 17907022772652749408",
                  "11297750 10 17395853632405548523",
                  "13690498 29 17917423267850908621",
                  "14114211 80 17556585344865038441",
                  "14400156 147 14184204365469496694",
                  "15064981 194 18043264620017611188",
                  "15439362 3 18266748974495526046",
                  "15448158 71 18125443003888688593",
                  "16114785 44 18337965519162208617",
                  "19304152 47 18336841801157034473",
                  "19319366 153 18192997007237151779",
                  "20587220 46 11371494681573703211",
                  "21033650 10 18272371970720875814",
                  "21639891 77 17900545880276214979",
                  "21792965 270 17834393797888076353",
                  "23569914 2 16664564746473240301",
                  "24893989 43 11780950484238917884",
                  "4058900 60 18262515879754346595",
                  "4409770 3 18118405270277905611",
                  "563151 97 18337951190771305927",
                  "5776283 40 18342736312747654417",
                  "6058803 2 17979895148363226423",
                  "9896288 288 18261968439455690146"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 83677, 10, -2 },
                  { 1746, 10, -2 },
                  { 933, 10, -2 },
                  { 199, 10, -2 },
                  { 5044, 10, -2 },
                  { 243, 10, -2 },
                  { -27, 10, -2 },
                  { 2243, 10, -2 },
                  { -816, 10, -2 },
                  { -1626, 10, -2 },
                  { 551, 10, -2 },
                  { -216, 10, -2 },
                  { -179, 10, -2 },
                  { -184, 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 { 1825666, 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 { 4548, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              122,
              100,
              51,
              86,
              90,
              104,
              113,
              88,
              107,
              55,
              95,
              123,
              65,
              117,
              34,
              44,
              67,
              77,
              130,
              41,
              70,
              120,
              106,
              94,
              13,
              37,
              105,
              35,
              99,
              57,
              108,
              80,
              96,
              39,
              40,
              121,
              127,
              32,
              61,
              7,
              126,
              42,
              131,
              115,
              47,
              91,
              118,
              101,
              58,
              114,
              36,
              109,
              69,
              74,
              111,
              92,
              26,
              11,
              30,
              60,
              83,
              63,
              103,
              125,
              97,
              116,
              56,
              76,
              110,
              102,
              93,
              31,
              29,
              78,
              82,
              59,
              98,
              73,
              18,
              81,
              28,
              124,
              64,
              85,
              119,
              52,
              45,
              50,
              20,
              9,
              128,
              25,
              112,
              8,
              129,
              16,
              53,
              46,
              49,
              19,
              79,
              23,
              84,
              6,
              33,
              75,
              68,
              54,
              15,
              66,
              24,
              72,
              71,
              89,
              3,
              43,
              10,
              2,
              27,
              22,
              17,
              62,
              48,
              14,
              38,
              87,
              5,
              21,
              12,
              4
            }
          }
        }
      }
    },
    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 {
          "56",
          "1 -0.43",
          "11 0.26",
          "12 -0.18",
          "13 -0.24",
          "14 -0.15",
          "16 0.47",
          "17 -0.14",
          "18 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.81",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 -0.15",
          "34 0.28",
          "36 0.42",
          "37 -0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.81",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 0.05",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.27",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 0.27",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 0.27",
          "80 0.15"
        }
      },
      {
        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 { 13, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "5 4 6 7 9 10 rings",
          "5 5 12 13 14 15 rings",
          "6 14 15 19 20 22 23 rings",
          "6 17 24 25 28 29 32 rings",
          "6 18 26 27 30 31 33 rings",
          "6 37 38 39 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}