PC-Compounds ::= {
  {
    id {
      id cid 60193863
    },
    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
      },
      element {
        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,
        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,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        21,
        52,
        22,
        26,
        29,
        9,
        10,
        12,
        13,
        18,
        22,
        17,
        20,
        45,
        22,
        27,
        51,
        9,
        10,
        13,
        14,
        31,
        32,
        33,
        34,
        12,
        15,
        16,
        35,
        36,
        37,
        38,
        39,
        17,
        19,
        16,
        40,
        41,
        42,
        43,
        18,
        21,
        44,
        20,
        23,
        24,
        46,
        47,
        25,
        48,
        26,
        49,
        26,
        50,
        28,
        53,
        54,
        30,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 5,
        top 21,
        bottom 17,
        below 44,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -23325, 10, -4 },
              { -37249, 10, -4 },
              { 50955, 10, -4 },
              { 6624, 10, -4 },
              { -22188, 10, -4 },
              { 364, 10, -3 },
              { -4153, 10, -3 },
              { 407, 10, -4 },
              { 2243, 10, -4 },
              { 9914, 10, -4 },
              { 19822, 10, -4 },
              { 16267, 10, -4 },
              { -13615, 10, -4 },
              { 5679, 10, -4 },
              { 29418, 10, -4 },
              { 33659, 10, -4 },
              { -3345, 10, -4 },
              { -18167, 10, -4 },
              { 18559, 10, -4 },
              { 16992, 10, -4 },
              { -22943, 10, -4 },
              { -33889, 10, -4 },
              { 31426, 10, -4 },
              { 27654, 10, -4 },
              { 42169, 10, -4 },
              { 403, 10, -2 },
              { -53837, 10, -4 },
              { -65995, 10, -4 },
              { 48391, 10, -4 },
              { -68037, 10, -4 },
              { -6886, 10, -4 },
              { 983, 10, -3 },
              { 20484, 10, -4 },
              { 6976, 10, -4 },
              { 11579, 10, -4 },
              { 12186, 10, -4 },
              { 25263, 10, -4 },
              { -13116, 10, -4 },
              { -18043, 10, -4 },
              { 27609, 10, -4 },
              { 33942, 10, -4 },
              { 40876, 10, -4 },
              { 34711, 10, -4 },
              { -22311, 10, -4 },
              { -394, 10, -4 },
              { -16399, 10, -4 },
              { -331, 10, -2 },
              { 33196, 10, -4 },
              { 25533, 10, -4 },
              { 5206, 10, -3 },
              { -393, 10, -2 },
              { -26449, 10, -4 },
              { -53115, 10, -4 },
              { -548, 10, -2 },
              { -74928, 10, -4 },
              { -64998, 10, -4 },
              { 57946, 10, -4 },
              { 44799, 10, -4 },
              { 41674, 10, -4 },
              { -77198, 10, -4 },
              { -68967, 10, -4 },
              { -59724, 10, -4 }
            },
            y {
              { -32532, 10, -4 },
              { 17743, 10, -4 },
              { -34342, 10, -4 },
              { 30879, 10, -4 },
              { 1497, 10, -4 },
              { -25373, 10, -4 },
              { -4178, 10, -4 },
              { 11206, 10, -4 },
              { 1947, 10, -3 },
              { 21671, 10, -4 },
              { 51011, 10, -4 },
              { 3892, 10, -3 },
              { 11631, 10, -4 },
              { -3363, 10, -4 },
              { 49645, 10, -4 },
              { 56719, 10, -4 },
              { -13689, 10, -4 },
              { -128, 10, -2 },
              { -8731, 10, -4 },
              { -22661, 10, -4 },
              { -18416, 10, -4 },
              { 5869, 10, -4 },
              { -352, 10, -3 },
              { -31506, 10, -4 },
              { -12262, 10, -4 },
              { -26046, 10, -4 },
              { -1378, 10, -4 },
              { -1748, 10, -4 },
              { -48363, 10, -4 },
              { -15353, 10, -4 },
              { 21322, 10, -4 },
              { 15563, 10, -4 },
              { 18953, 10, -4 },
              { 25391, 10, -4 },
              { 5796, 10, -3 },
              { 42467, 10, -4 },
              { 33117, 10, -4 },
              { 9149, 10, -4 },
              { 21614, 10, -4 },
              { 55662, 10, -4 },
              { 40017, 10, -4 },
              { 51772, 10, -4 },
              { 67492, 10, -4 },
              { -18746, 10, -4 },
              { -34637, 10, -4 },
              { -15538, 10, -4 },
              { -1498, 10, -3 },
              { 7178, 10, -4 },
              { -42123, 10, -4 },
              { -8146, 10, -4 },
              { -13947, 10, -4 },
              { -35901, 10, -4 },
              { 8445, 10, -4 },
              { -889, 10, -3 },
              { 787, 10, -4 },
              { 5839, 10, -4 },
              { -53443, 10, -4 },
              { -51512, 10, -4 },
              { -51481, 10, -4 },
              { -15312, 10, -4 },
              { -2322, 10, -3 },
              { -17909, 10, -4 }
            },
            z {
              { -17271, 10, -4 },
              { 3793, 10, -4 },
              { 6232, 10, -4 },
              { 1332, 10, -4 },
              { -3313, 10, -4 },
              { -2081, 10, -4 },
              { 9092, 10, -4 },
              { -3399, 10, -4 },
              { 9595, 10, -4 },
              { -9732, 10, -4 },
              { 33, 10, -4 },
              { 8061, 10, -4 },
              { -9811, 10, -4 },
              { -2396, 10, -4 },
              { -11422, 10, -4 },
              { 1114, 10, -4 },
              { -3312, 10, -4 },
              { -4846, 10, -4 },
              { 11, 10, -3 },
              { 61, 10, -4 },
              { -18215, 10, -4 },
              { 3251, 10, -4 },
              { 2616, 10, -4 },
              { 21, 10, -2 },
              { 4682, 10, -4 },
              { 4378, 10, -4 },
              { 16139, 10, -4 },
              { 6958, 10, -4 },
              { 5808, 10, -4 },
              { 445, 10, -4 },
              { 15357, 10, -4 },
              { 16506, 10, -4 },
              { -10338, 10, -4 },
              { -19611, 10, -4 },
              { -1057, 10, -4 },
              { 1761, 10, -3 },
              { 10511, 10, -4 },
              { -20485, 10, -4 },
              { -9032, 10, -4 },
              { -20246, 10, -4 },
              { -13444, 10, -4 },
              { 7496, 10, -4 },
              { 707, 10, -4 },
              { 3338, 10, -4 },
              { -237, 10, -3 },
              { -26516, 10, -4 },
              { -20456, 10, -4 },
              { 308, 10, -3 },
              { 1849, 10, -4 },
              { 6541, 10, -4 },
              { 781, 10, -3 },
              { -2584, 10, -3 },
              { 20932, 10, -4 },
              { 24052, 10, -4 },
              { 1278, 10, -3 },
              { -894, 10, -4 },
              { 7483, 10, -4 },
              { -4048, 10, -4 },
              { 13879, 10, -4 },
              { -5547, 10, -4 },
              { 7999, 10, -4 },
              { -62, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03967C4700000001"
              },
              {
                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 { 830468, 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 { 66153, 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 {
                  "10169797 241 18049189892871360803",
                  "10190108 129 17471873857970666883",
                  "10411042 1 18265615377542772818",
                  "107951 10 17692548010112221668",
                  "1100329 8 18341335599130542648",
                  "11136131 41 18191860339119285307",
                  "11297750 10 18041274362512365413",
                  "11445158 3 18413384337436524053",
                  "11763715 3 17976283260938574044",
                  "12788726 201 17612024876471667344",
                  "13140716 1 18194123138476005777",
                  "13540713 5 18058161916274732815",
                  "138480 1 18410288099934709760",
                  "14400156 96 18116164432159159205",
                  "14790565 3 17833555973795559905",
                  "14955137 171 18338520737831670211",
                  "15042514 8 18122343467440223274",
                  "15230672 131 17831024886373224012",
                  "15664445 248 18199771222739982310",
                  "15927050 60 17980768456124977742",
                  "17980427 26 18197213861161327197",
                  "18785283 64 18336264647161384448",
                  "19319366 153 18125448763361081241",
                  "20739085 24 17912668825000814617",
                  "21033648 29 17630306568461177939",
                  "21796203 349 18049759314574976475",
                  "23559900 14 18408037399911915785",
                  "23845131 108 17975135658282630827",
                  "249999 5 18338240491326519185",
                  "25147074 1 17986948755608749623",
                  "283562 15 16896790268954862076",
                  "5104073 3 18123461679793723186",
                  "563151 97 17834952354126818621",
                  "6058803 2 18129375068176487167",
                  "6679774 75 18043518629375251376",
                  "77188 2 18337393721381264072",
                  "79837 15 17328865907920663640",
                  "9896288 288 17472974004874106506",
                  "9981440 41 17688301708889685880"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57985, 10, -2 },
                  { 1123, 10, -2 },
                  { 758, 10, -2 },
                  { 116, 10, -2 },
                  { 1818, 10, -2 },
                  { 739, 10, -2 },
                  { 23, 10, -2 },
                  { -66, 10, -1 },
                  { -378, 10, -2 },
                  { -1617, 10, -2 },
                  { 9, 10, -2 },
                  { 87, 10, -2 },
                  { -11, 10, -2 },
                  { -208, 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 { 1240338, 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 { 3245, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              12,
              16,
              14,
              6,
              3,
              20,
              18,
              5,
              8,
              15,
              9,
              10,
              17,
              4,
              11,
              13,
              19,
              2,
              7
            }
          }
        }
      }
    },
    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 -0.68",
          "10 0.21",
          "11 -0.19",
          "12 0.37",
          "13 0.3",
          "14 -0.16",
          "15 -0.2",
          "16 -0.2",
          "17 -0.33",
          "18 0.48",
          "2 -0.57",
          "20 -0.15",
          "21 0.28",
          "22 0.69",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 0.3",
          "29 0.28",
          "3 -0.36",
          "35 0.1",
          "4 -0.69",
          "40 0.1",
          "41 0.1",
          "42 0.1",
          "43 0.1",
          "45 0.27",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "50 0.15",
          "51 0.37",
          "52 0.4",
          "6 0.03",
          "7 -0.73",
          "8 0.16",
          "9 0.21"
        }
      },
      {
        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 { 98, 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 {
          "13",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 30 hydrophobe",
          "1 4 cation",
          "1 6 cation",
          "1 6 donor",
          "1 7 donor",
          "4 4 8 9 10 rings",
          "5 6 14 17 19 20 rings",
          "6 19 20 23 24 25 26 rings",
          "6 5 8 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 2
    }
  }
}