PC-Compounds ::= {
  {
    id {
      id cid 44202729
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        43
      },
      aid2 {
        8,
        9,
        12,
        29,
        44,
        44,
        44,
        16,
        22,
        21,
        24,
        66,
        37,
        17,
        19,
        21,
        18,
        26,
        30,
        37,
        69,
        37,
        38,
        73,
        16,
        17,
        20,
        45,
        18,
        46,
        47,
        48,
        49,
        50,
        24,
        25,
        51,
        52,
        53,
        54,
        23,
        23,
        28,
        27,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        30,
        63,
        31,
        64,
        32,
        33,
        31,
        65,
        34,
        67,
        35,
        68,
        36,
        70,
        36,
        71,
        72,
        39,
        40,
        41,
        74,
        42,
        75,
        43,
        76,
        43,
        77,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 16,
        top 20,
        bottom 17,
        below 45,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 5,
        top 15,
        bottom 18,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 11,
        top 24,
        bottom 25,
        below 51,
        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,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { -43074, 10, -4 },
              { 99367, 10, -4 },
              { 10833, 10, -3 },
              { 108374, 10, -4 },
              { -27708, 10, -4 },
              { -14232, 10, -4 },
              { -20749, 10, -4 },
              { -46922, 10, -4 },
              { -33695, 10, -4 },
              { 3504, 10, -3 },
              { -26715, 10, -4 },
              { -37482, 10, -4 },
              { 27539, 10, -4 },
              { 50212, 10, -4 },
              { -38978, 10, -4 },
              { -33156, 10, -4 },
              { -28397, 10, -4 },
              { -43796, 10, -4 },
              { -35848, 10, -4 },
              { -44666, 10, -4 },
              { -16676, 10, -4 },
              { -14089, 10, -4 },
              { -8354, 10, -4 },
              { -28177, 10, -4 },
              { -4369, 10, -3 },
              { -34447, 10, -4 },
              { 5554, 10, -4 },
              { -5973, 10, -4 },
              { -57908, 10, -4 },
              { 13651, 10, -4 },
              { 7903, 10, -4 },
              { -70111, 10, -4 },
              { -57388, 10, -4 },
              { -81794, 10, -4 },
              { -69069, 10, -4 },
              { -81272, 10, -4 },
              { 37406, 10, -4 },
              { 62727, 10, -4 },
              { 63263, 10, -4 },
              { 7453, 10, -3 },
              { 75602, 10, -4 },
              { 86869, 10, -4 },
              { 87405, 10, -4 },
              { 100597, 10, -4 },
              { -47205, 10, -4 },
              { -25492, 10, -4 },
              { -31122, 10, -4 },
              { -18752, 10, -4 },
              { -51537, 10, -4 },
              { -48849, 10, -4 },
              { -42968, 10, -4 },
              { -37068, 10, -4 },
              { -53205, 10, -4 },
              { -48253, 10, -4 },
              { -35248, 10, -4 },
              { -21306, 10, -4 },
              { -37515, 10, -4 },
              { -51553, 10, -4 },
              { -48536, 10, -4 },
              { -27932, 10, -4 },
              { -43596, 10, -4 },
              { -29052, 10, -4 },
              { 10053, 10, -4 },
              { -10307, 10, -4 },
              { 135, 10, -2 },
              { -16244, 10, -4 },
              { -70743, 10, -4 },
              { -4799, 10, -3 },
              { 30999, 10, -4 },
              { -91295, 10, -4 },
              { -68664, 10, -4 },
              { -90366, 10, -4 },
              { 50649, 10, -4 },
              { 54596, 10, -4 },
              { 74253, 10, -4 },
              { 75815, 10, -4 },
              { 96012, 10, -4 }
            },
            y {
              { -24948, 10, -4 },
              { -31502, 10, -4 },
              { -17038, 10, -4 },
              { -13329, 10, -4 },
              { 6991, 10, -4 },
              { 38805, 10, -4 },
              { 62903, 10, -4 },
              { -14443, 10, -4 },
              { -35156, 10, -4 },
              { -9452, 10, -4 },
              { 36213, 10, -4 },
              { -1797, 10, -3 },
              { 12416, 10, -4 },
              { 8075, 10, -4 },
              { 18954, 10, -4 },
              { 5422, 10, -4 },
              { 3023, 10, -3 },
              { -5498, 10, -4 },
              { 47081, 10, -4 },
              { 1782, 10, -3 },
              { 32756, 10, -4 },
              { 8367, 10, -4 },
              { 20905, 10, -4 },
              { 6017, 10, -3 },
              { 43589, 10, -4 },
              { -27303, 10, -4 },
              { 22265, 10, -4 },
              { -2846, 10, -4 },
              { -33218, 10, -4 },
              { 11088, 10, -4 },
              { -1439, 10, -4 },
              { -2647, 10, -3 },
              { -46477, 10, -4 },
              { -32981, 10, -4 },
              { -5299, 10, -3 },
              { -4624, 10, -3 },
              { 2407, 10, -4 },
              { 157, 10, -3 },
              { -12162, 10, -4 },
              { 889, 10, -3 },
              { -18572, 10, -4 },
              { 2479, 10, -4 },
              { -11253, 10, -4 },
              { -1811, 10, -3 },
              { 21808, 10, -4 },
              { 2096, 10, -4 },
              { 38353, 10, -4 },
              { 26503, 10, -4 },
              { -2279, 10, -4 },
              { -7247, 10, -4 },
              { 48256, 10, -4 },
              { 14258, 10, -4 },
              { 11001, 10, -4 },
              { 27548, 10, -4 },
              { 6841, 10, -3 },
              { 60224, 10, -4 },
              { 43347, 10, -4 },
              { 51025, 10, -4 },
              { 33812, 10, -4 },
              { -22323, 10, -4 },
              { -30467, 10, -4 },
              { -36075, 10, -4 },
              { 31996, 10, -4 },
              { -12681, 10, -4 },
              { -10546, 10, -4 },
              { 71412, 10, -4 },
              { -1613, 10, -3 },
              { -51911, 10, -4 },
              { 21831, 10, -4 },
              { -27723, 10, -4 },
              { -63311, 10, -4 },
              { -51308, 10, -4 },
              { 18083, 10, -4 },
              { -18515, 10, -4 },
              { 19595, 10, -4 },
              { -29274, 10, -4 },
              { 8263, 10, -4 }
            },
            z {
              { -10022, 10, -4 },
              { 4396, 10, -4 },
              { -9139, 10, -4 },
              { 1223, 10, -3 },
              { -2694, 10, -4 },
              { -17859, 10, -4 },
              { 8433, 10, -4 },
              { -19268, 10, -4 },
              { -14323, 10, -4 },
              { 671, 10, -4 },
              { 1706, 10, -4 },
              { 4791, 10, -4 },
              { -3129, 10, -4 },
              { -2407, 10, -4 },
              { 1537, 10, -3 },
              { 10537, 10, -4 },
              { 1506, 10, -3 },
              { 9421, 10, -4 },
              { -1646, 10, -4 },
              { 29564, 10, -4 },
              { -742, 10, -3 },
              { -2352, 10, -4 },
              { -4608, 10, -4 },
              { -3394, 10, -4 },
              { -14229, 10, -4 },
              { 15997, 10, -4 },
              { -4947, 10, -4 },
              { -498, 10, -4 },
              { -4999, 10, -4 },
              { -2876, 10, -4 },
              { -67, 10, -3 },
              { -5333, 10, -4 },
              { -702, 10, -4 },
              { -137, 10, -3 },
              { 3259, 10, -4 },
              { 2926, 10, -4 },
              { -1398, 10, -4 },
              { -1291, 10, -4 },
              { 1104, 10, -4 },
              { -2586, 10, -4 },
              { 2205, 10, -4 },
              { -1486, 10, -4 },
              { 908, 10, -4 },
              { 2069, 10, -4 },
              { 8687, 10, -4 },
              { 17697, 10, -4 },
              { 21911, 10, -4 },
              { 18688, 10, -4 },
              { 2373, 10, -4 },
              { 18969, 10, -4 },
              { 6618, 10, -4 },
              { 366, 10, -2 },
              { 2997, 10, -3 },
              { 33104, 10, -4 },
              { -4886, 10, -4 },
              { -11885, 10, -4 },
              { -23253, 10, -4 },
              { -15944, 10, -4 },
              { -13264, 10, -4 },
              { 23247, 10, -4 },
              { 21076, 10, -4 },
              { 1232, 10, -3 },
              { -6793, 10, -4 },
              { 1013, 10, -4 },
              { 906, 10, -4 },
              { 707, 10, -3 },
              { -8598, 10, -4 },
              { -317, 10, -4 },
              { -4803, 10, -4 },
              { -1618, 10, -4 },
              { 6616, 10, -4 },
              { 6017, 10, -4 },
              { -4152, 10, -4 },
              { 2226, 10, -4 },
              { -4454, 10, -4 },
              { 407, 10, -3 },
              { -2511, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "02A27AE900000001"
              },
              {
                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 { 1272917, 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 { 60968, 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 {
                  "10100884 174 18335137648402804050",
                  "10411042 1 18338236093591094869",
                  "11297750 10 18271798090097311889",
                  "11411753 29 18272644671971152752",
                  "12013929 94 18411702106954727910",
                  "12106331 60 18338786892565467298",
                  "12539745 222 18060144240743846002",
                  "12539747 164 18335988631720817483",
                  "12559416 138 18040437693823912666",
                  "12758862 56 18191577761080486035",
                  "13248334 5 17617377724779498997",
                  "14068700 675 18334858372311536157",
                  "14344974 204 18412550907813411246",
                  "15347591 1 18410292515583739476",
                  "15773216 30 17756992581228455997",
                  "16989713 51 18410294701103947172",
                  "17686467 74 18271521017762402512",
                  "19841028 212 18261950881365295490",
                  "21927370 108 18339084899535464499",
                  "23523766 6 18119810459544507165",
                  "23523788 1 17774739635082143542",
                  "25242607 90 18269267044326493899",
                  "335507 130 18114756936873563824",
                  "3504750 166 18335423439541597820",
                  "4353968 344 18410855452182565466",
                  "44280117 145 18409730643397441116",
                  "4760202 70 18115879658684112132",
                  "5080951 261 18060132111861748997",
                  "54039377 194 18336264651683549535",
                  "57527295 17 17168405126988914041",
                  "6691757 9 18268994181117907697"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 83239, 10, -2 },
                  { 3048, 10, -2 },
                  { 836, 10, -2 },
                  { 139, 10, -2 },
                  { 9697, 10, -2 },
                  { 73, 10, -1 },
                  { 54, 10, -2 },
                  { -467, 10, -1 },
                  { 18, 10, -1 },
                  { -2148, 10, -2 },
                  { -75, 10, -2 },
                  { -219, 10, -2 },
                  { 72, 10, -2 },
                  { -155, 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 { 1763509, 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 { 4684, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              66,
              107,
              48,
              88,
              85,
              86,
              61,
              145,
              109,
              153,
              159,
              148,
              120,
              54,
              67,
              94,
              106,
              108,
              112,
              116,
              147,
              160,
              161,
              49,
              83,
              74,
              115,
              97,
              146,
              130,
              101,
              131,
              80,
              19,
              69,
              98,
              114,
              129,
              40,
              121,
              124,
              100,
              62,
              16,
              58,
              118,
              45,
              142,
              143,
              144,
              95,
              103,
              87,
              77,
              141,
              139,
              56,
              73,
              41,
              47,
              25,
              105,
              122,
              34,
              29,
              158,
              55,
              156,
              65,
              52,
              93,
              162,
              140,
              125,
              46,
              20,
              78,
              137,
              152,
              119,
              99,
              123,
              92,
              157,
              151,
              136,
              133,
              134,
              81,
              53,
              126,
              154,
              31,
              28,
              11,
              90,
              110,
              84,
              23,
              96,
              91,
              72,
              63,
              75,
              57,
              132,
              155,
              10,
              128,
              82,
              111,
              79,
              70,
              117,
              24,
              37,
              21,
              39,
              5,
              35,
              30,
              7,
              113,
              150,
              149,
              22,
              26,
              104,
              59,
              13,
              14,
              17,
              135,
              60,
              38,
              68,
              3,
              15,
              51,
              44,
              8,
              127,
              89,
              43,
              27,
              9,
              50,
              71,
              33,
              64,
              6,
              76,
              4,
              12,
              138,
              32,
              102,
              36,
              42,
              2,
              18
            }
          }
        }
      }
    },
    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 1.45",
          "10 -0.57",
          "11 -0.66",
          "12 -0.85",
          "13 -0.55",
          "14 -0.55",
          "16 0.28",
          "17 0.3",
          "18 0.36",
          "19 0.3",
          "2 -0.34",
          "21 0.54",
          "22 0.08",
          "23 0.09",
          "24 0.28",
          "26 0.36",
          "27 -0.15",
          "28 -0.15",
          "29 -0.01",
          "3 -0.34",
          "30 0.12",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.69",
          "38 0.12",
          "39 -0.15",
          "4 -0.34",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.14",
          "44 1.16",
          "5 -0.36",
          "6 -0.57",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.4",
          "67 0.15",
          "68 0.15",
          "69 0.37",
          "7 -0.68",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.37",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "8 -0.65",
          "9 -0.65"
        }
      },
      {
        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 { 12, 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 {
          "12",
          "1 10 acceptor",
          "1 13 donor",
          "1 14 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 22 23 27 28 30 31 rings",
          "6 29 32 33 34 35 36 rings",
          "6 38 39 40 41 42 43 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}