PC-Compounds ::= {
  {
    id {
      id cid 51143212
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        2,
        3,
        8,
        16,
        24,
        27,
        23,
        10,
        10,
        11,
        12,
        19,
        23,
        44,
        27,
        13,
        28,
        29,
        14,
        30,
        31,
        15,
        32,
        33,
        15,
        34,
        35,
        36,
        37,
        17,
        18,
        20,
        21,
        19,
        38,
        22,
        22,
        39,
        40,
        41,
        42,
        43,
        24,
        25,
        26,
        45,
        27,
        46
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -31492, 10, -4 },
              { -39274, 10, -4 },
              { -24381, 10, -4 },
              { 40649, 10, -4 },
              { 26547, 10, -4 },
              { 67971, 10, -4 },
              { 46806, 10, -4 },
              { -41315, 10, -4 },
              { 16268, 10, -4 },
              { 56202, 10, -4 },
              { -54223, 10, -4 },
              { -3422, 10, -3 },
              { -63356, 10, -4 },
              { -4307, 10, -3 },
              { -56608, 10, -4 },
              { -19886, 10, -4 },
              { -23894, 10, -4 },
              { -6499, 10, -4 },
              { 2879, 10, -4 },
              { -14514, 10, -4 },
              { -38148, 10, -4 },
              { -1128, 10, -4 },
              { 26998, 10, -4 },
              { 40148, 10, -4 },
              { 52618, 10, -4 },
              { 61341, 10, -4 },
              { 53581, 10, -4 },
              { -52295, 10, -4 },
              { -59215, 10, -4 },
              { -24908, 10, -4 },
              { -3178, 10, -3 },
              { -65983, 10, -4 },
              { -72699, 10, -4 },
              { -38051, 10, -4 },
              { -44624, 10, -4 },
              { -55236, 10, -4 },
              { -63045, 10, -4 },
              { -3201, 10, -4 },
              { -17464, 10, -4 },
              { -39468, 10, -4 },
              { -44891, 10, -4 },
              { -41344, 10, -4 },
              { 5514, 10, -4 },
              { 18416, 10, -4 },
              { 55158, 10, -4 },
              { 71957, 10, -4 }
            },
            y {
              { -5352, 10, -4 },
              { 1298, 10, -4 },
              { -17628, 10, -4 },
              { -4342, 10, -4 },
              { 26987, 10, -4 },
              { -26081, 10, -4 },
              { -28733, 10, -4 },
              { -7696, 10, -4 },
              { 7806, 10, -4 },
              { -21468, 10, -4 },
              { -14777, 10, -4 },
              { -12982, 10, -4 },
              { -13135, 10, -4 },
              { -11324, 10, -4 },
              { -18097, 10, -4 },
              { 6302, 10, -4 },
              { 19078, 10, -4 },
              { 2543, 10, -4 },
              { 11558, 10, -4 },
              { 28094, 10, -4 },
              { 23415, 10, -4 },
              { 24334, 10, -4 },
              { 15446, 10, -4 },
              { 8519, 10, -4 },
              { 1277, 10, -3 },
              { 1816, 10, -4 },
              { -8349, 10, -4 },
              { -25384, 10, -4 },
              { -10484, 10, -4 },
              { -7589, 10, -4 },
              { -23561, 10, -4 },
              { -2548, 10, -4 },
              { -18622, 10, -4 },
              { -15542, 10, -4 },
              { -643, 10, -4 },
              { -28965, 10, -4 },
              { -16096, 10, -4 },
              { -7368, 10, -4 },
              { 38088, 10, -4 },
              { 33481, 10, -4 },
              { 17, 10, -1 },
              { 24053, 10, -4 },
              { 3187, 10, -3 },
              { -1677, 10, -4 },
              { 22529, 10, -4 },
              { 1443, 10, -4 }
            },
            z {
              { -14502, 10, -4 },
              { -24724, 10, -4 },
              { -17333, 10, -4 },
              { -151, 10, -4 },
              { 8092, 10, -4 },
              { -2154, 10, -4 },
              { -7343, 10, -4 },
              { -652, 10, -4 },
              { -816, 10, -4 },
              { -2944, 10, -4 },
              { -3122, 10, -4 },
              { 11371, 10, -4 },
              { 8981, 10, -4 },
              { 2368, 10, -3 },
              { 2174, 10, -3 },
              { -8095, 10, -4 },
              { -4182, 10, -4 },
              { -6975, 10, -4 },
              { -194, 10, -3 },
              { 851, 10, -4 },
              { -5245, 10, -4 },
              { 1973, 10, -4 },
              { 3967, 10, -4 },
              { 4204, 10, -4 },
              { 8165, 10, -4 },
              { 611, 10, -3 },
              { 1043, 10, -4 },
              { -5102, 10, -4 },
              { -1187, 10, -3 },
              { 1323, 10, -3 },
              { 9843, 10, -4 },
              { 10175, 10, -4 },
              { 7355, 10, -4 },
              { 32459, 10, -4 },
              { 25658, 10, -4 },
              { 21184, 10, -4 },
              { 30377, 10, -4 },
              { -9974, 10, -4 },
              { 3942, 10, -4 },
              { -1088, 10, -4 },
              { 458, 10, -4 },
              { -1568, 10, -3 },
              { 5958, 10, -4 },
              { -383, 10, -3 },
              { 12051, 10, -4 },
              { 8105, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030C622C00000002"
              },
              {
                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 { 507528, 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 { 55934, 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 {
                  "11135609 12 18333454265444427153",
                  "11991303 11 17971193617219412053",
                  "12422481 6 17845947246644149527",
                  "12633257 1 16845298292879454617",
                  "12760667 363 18334577971202827675",
                  "13103583 49 17346601927676091909",
                  "13383661 66 17459774668176594587",
                  "13402501 40 18114185271456131731",
                  "13551218 46 18343302586936482759",
                  "13941219 33 18342461460810019043",
                  "14211702 104 18261106349329701402",
                  "14251764 30 18262804098230470091",
                  "14556957 393 13190329171999412239",
                  "14840074 17 18201441406066112247",
                  "14950920 106 16414904370180338995",
                  "15042514 8 18411138005022039669",
                  "15510800 12 18334574612749996698",
                  "15537594 2 18272373122272959638",
                  "15799311 1 18270408316231680958",
                  "17844677 252 18272087193420924492",
                  "193927 3 18186522132857228720",
                  "20554085 129 14548746080012074127",
                  "21623969 137 18408604790424028330",
                  "21682296 61 18411141324830812127",
                  "21859007 373 12390974292820067128",
                  "2303208 19 18113616806685106147",
                  "23424784 1240 18200882756187538958",
                  "23559900 14 18200573857533530024",
                  "25122255 55 18113902675502986235",
                  "25269216 80 16515697636439215459",
                  "2838139 119 9439141835246274747",
                  "3089732 80 18333456456088972402",
                  "314194 84 18272080639290080052",
                  "34797466 226 16805884116479948940",
                  "4073 2 18335420128416815448",
                  "437815 12 18115026424406459251",
                  "46194498 28 17821723975362415996",
                  "484985 159 18113337505858367409",
                  "5104073 3 18201712917372720344",
                  "513202 73 18410295800715963705",
                  "56633871 153 18269838769440978079",
                  "59755656 215 17821726156620298339",
                  "59755656 520 17896313620056734933",
                  "6422251 121 18334577893292958987",
                  "7918774 8 18114474447461716963",
                  "7970288 3 18266456688632404943",
                  "86090 222 18187653517907301298",
                  "999808 66 18335144184672303186"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50934, 10, -2 },
                  { 1703, 10, -2 },
                  { 314, 10, -2 },
                  { 161, 10, -2 },
                  { 151, 10, -1 },
                  { 28, 10, -2 },
                  { 3, 10, -2 },
                  { -1329, 10, -2 },
                  { 376, 10, -2 },
                  { 129, 10, -2 },
                  { 12, 10, -2 },
                  { -291, 10, -2 },
                  { -72, 10, -2 },
                  { 286, 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 { 1073082, 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 { 2871, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              22,
              19,
              28,
              36,
              13,
              37,
              45,
              7,
              51,
              43,
              32,
              18,
              48,
              3,
              34,
              44,
              42,
              33,
              1,
              6,
              11,
              50,
              35,
              24,
              31,
              21,
              23,
              14,
              20,
              52,
              27,
              30,
              15,
              49,
              17,
              9,
              25,
              16,
              29,
              26,
              5,
              46,
              41,
              10,
              38,
              8,
              4,
              39,
              12,
              47,
              40
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 1.45",
          "10 0.96",
          "11 0.36",
          "12 0.36",
          "16 -0.01",
          "17 -0.14",
          "18 -0.15",
          "19 0.12",
          "2 -0.65",
          "20 -0.15",
          "21 0.14",
          "22 -0.15",
          "23 0.71",
          "24 0.05",
          "25 -0.15",
          "26 -0.15",
          "27 0.22",
          "3 -0.65",
          "38 0.15",
          "39 0.15",
          "4 -0.28",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "6 -0.52",
          "7 -0.52",
          "8 -0.85",
          "9 -0.55"
        }
      },
      {
        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 { 72, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 anion",
          "1 7 acceptor",
          "1 9 donor",
          "5 4 24 25 26 27 rings",
          "6 16 17 18 19 20 22 rings",
          "6 8 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}