PC-Compounds ::= {
  {
    id {
      id cid 60414415
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        12,
        22,
        27,
        24,
        28,
        26,
        29,
        9,
        11,
        12,
        7,
        8,
        9,
        30,
        8,
        31,
        32,
        33,
        34,
        10,
        35,
        36,
        37,
        38,
        13,
        39,
        40,
        14,
        15,
        16,
        17,
        41,
        18,
        42,
        19,
        43,
        21,
        44,
        20,
        45,
        20,
        46,
        47,
        22,
        23,
        25,
        24,
        48,
        26,
        26,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 6,
        bottom 10,
        below 35,
        parity any,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 12,
        lbottom 41,
        right 17,
        rtop 44,
        rbottom 21,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 12998, 10, -4 },
              { -34771, 10, -4 },
              { -4078, 10, -3 },
              { -63065, 10, -4 },
              { 21999, 10, -4 },
              { 33035, 10, -4 },
              { 32048, 10, -4 },
              { 34131, 10, -4 },
              { 20543, 10, -4 },
              { 17572, 10, -4 },
              { 35629, 10, -4 },
              { 11526, 10, -4 },
              { 42698, 10, -4 },
              { -2089, 10, -4 },
              { 35432, 10, -4 },
              { 56534, 10, -4 },
              { -11251, 10, -4 },
              { 42001, 10, -4 },
              { 63102, 10, -4 },
              { 55836, 10, -4 },
              { -24885, 10, -4 },
              { -36071, 10, -4 },
              { -26508, 10, -4 },
              { -39317, 10, -4 },
              { -48881, 10, -4 },
              { -50505, 10, -4 },
              { -34161, 10, -4 },
              { -28841, 10, -4 },
              { -73958, 10, -4 },
              { 41955, 10, -4 },
              { 40406, 10, -4 },
              { 2238, 10, -3 },
              { 25839, 10, -4 },
              { 43868, 10, -4 },
              { 12123, 10, -4 },
              { 15923, 10, -4 },
              { 8688, 10, -4 },
              { 25896, 10, -4 },
              { 35241, 10, -4 },
              { 4107, 10, -3 },
              { -454, 10, -3 },
              { 24696, 10, -4 },
              { 62298, 10, -4 },
              { -896, 10, -3 },
              { 36351, 10, -4 },
              { 73873, 10, -4 },
              { 60949, 10, -4 },
              { -1749, 10, -3 },
              { -5716, 10, -3 },
              { -32726, 10, -4 },
              { -43533, 10, -4 },
              { -25761, 10, -4 },
              { -31877, 10, -4 },
              { -22973, 10, -4 },
              { -22959, 10, -4 },
              { -83173, 10, -4 },
              { -74103, 10, -4 },
              { -74092, 10, -4 }
            },
            y {
              { -25239, 10, -4 },
              { -27423, 10, -4 },
              { 273, 10, -2 },
              { 10725, 10, -4 },
              { -6655, 10, -4 },
              { 14915, 10, -4 },
              { 29877, 10, -4 },
              { 23002, 10, -4 },
              { 6534, 10, -4 },
              { 5084, 10, -4 },
              { -1175, 10, -3 },
              { -14261, 10, -4 },
              { -7047, 10, -4 },
              { -8208, 10, -4 },
              { -4457, 10, -4 },
              { -5264, 10, -4 },
              { -11133, 10, -4 },
              { -87, 10, -4 },
              { -895, 10, -4 },
              { 1692, 10, -4 },
              { -5557, 10, -4 },
              { -13875, 10, -4 },
              { 8269, 10, -4 },
              { 13781, 10, -4 },
              { -8364, 10, -4 },
              { 5463, 10, -4 },
              { -33053, 10, -4 },
              { 35089, 10, -4 },
              { 1534, 10, -4 },
              { 11239, 10, -4 },
              { 35349, 10, -4 },
              { 34394, 10, -4 },
              { 23086, 10, -4 },
              { 24155, 10, -4 },
              { 11701, 10, -4 },
              { 14865, 10, -4 },
              { -1025, 10, -4 },
              { 357, 10, -4 },
              { -22706, 10, -4 },
              { -9558, 10, -4 },
              { -152, 10, -3 },
              { -5732, 10, -4 },
              { -7252, 10, -4 },
              { -1802, 10, -3 },
              { 1923, 10, -4 },
              { 495, 10, -4 },
              { 5095, 10, -4 },
              { 14295, 10, -4 },
              { -15365, 10, -4 },
              { -43848, 10, -4 },
              { -31256, 10, -4 },
              { -28923, 10, -4 },
              { 45592, 10, -4 },
              { 32939, 10, -4 },
              { 34044, 10, -4 },
              { 7438, 10, -4 },
              { -3975, 10, -4 },
              { -5113, 10, -4 }
            },
            z {
              { 311, 10, -4 },
              { -1769, 10, -4 },
              { -5192, 10, -4 },
              { -4186, 10, -4 },
              { 10979, 10, -4 },
              { 14717, 10, -4 },
              { 15299, 10, -4 },
              { 2123, 10, -4 },
              { 17113, 10, -4 },
              { 31753, 10, -4 },
              { 10213, 10, -4 },
              { 5703, 10, -4 },
              { -2169, 10, -4 },
              { 6598, 10, -4 },
              { -13791, 10, -4 },
              { -205, 10, -3 },
              { -2753, 10, -4 },
              { -25296, 10, -4 },
              { -13554, 10, -4 },
              { -25176, 10, -4 },
              { -3131, 10, -4 },
              { -2616, 10, -4 },
              { -4, 10, -1 },
              { -435, 10, -3 },
              { -2969, 10, -4 },
              { -3835, 10, -4 },
              { 11316, 10, -4 },
              { -5673, 10, -4 },
              { -3616, 10, -4 },
              { 19647, 10, -4 },
              { 1949, 10, -3 },
              { 17149, 10, -4 },
              { -4844, 10, -4 },
              { -2471, 10, -4 },
              { 12384, 10, -4 },
              { 36406, 10, -4 },
              { 33631, 10, -4 },
              { 37097, 10, -4 },
              { 9645, 10, -4 },
              { 19462, 10, -4 },
              { 14747, 10, -4 },
              { -14475, 10, -4 },
              { 6944, 10, -4 },
              { -10849, 10, -4 },
              { -34351, 10, -4 },
              { -13462, 10, -4 },
              { -34133, 10, -4 },
              { -4432, 10, -4 },
              { -2552, 10, -4 },
              { 1033, 10, -3 },
              { 16679, 10, -4 },
              { 16984, 10, -4 },
              { -6309, 10, -4 },
              { -14669, 10, -4 },
              { 3509, 10, -4 },
              { -3991, 10, -4 },
              { 585, 10, -3 },
              { -12321, 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 "0399D9CF00000003"
              },
              {
                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 { 1211695, 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 { 30453, 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 {
                  "10670039 82 18334575698532651741",
                  "11595378 159 17023452054569531165",
                  "11720765 8 17703793609499563912",
                  "11828532 37 18339366391391357583",
                  "12390115 104 18127977413062244393",
                  "12596602 18 16732708229560134153",
                  "13617811 41 18260264132313621885",
                  "13782708 43 17702944872042893935",
                  "146900 427 14995999960606553292",
                  "14840074 17 17095244718071444647",
                  "15001296 14 18041840752354951581",
                  "15183329 4 18201443549613014576",
                  "17844677 252 18341896354450926707",
                  "1813 80 13973974224401676242",
                  "20511986 3 17385720305245727775",
                  "21792961 116 18129675114734255862",
                  "221357 26 18202562865076932384",
                  "22393880 68 18412824720077276946",
                  "23536364 44 17702672038334134672",
                  "23559900 14 18342171202319395225",
                  "340366 18 17275099570241662062",
                  "3882209 13 12940366683603407225",
                  "427121 178 13190345686590873616",
                  "46194498 28 17988644133788070500",
                  "508706 21 18411690002639459909",
                  "5281201 14 18131069376633637712",
                  "5776283 40 18190755322209547460",
                  "633830 44 18271511104555837975",
                  "6823239 73 18413384358679673536",
                  "7808743 9 18187931642365694247"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56835, 10, -2 },
                  { 1603, 10, -2 },
                  { 31, 10, -1 },
                  { 204, 10, -2 },
                  { 966, 10, -2 },
                  { 113, 10, -2 },
                  { -39, 10, -2 },
                  { 164, 10, -2 },
                  { 73, 10, -1 },
                  { 266, 10, -2 },
                  { -72, 10, -2 },
                  { -387, 10, -2 },
                  { 38, 10, -2 },
                  { 2, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1198087, 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 { 3194, 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 {
              3,
              14,
              29,
              43,
              13,
              58,
              63,
              39,
              50,
              6,
              60,
              25,
              34,
              2,
              24,
              17,
              48,
              59,
              57,
              30,
              5,
              52,
              12,
              32,
              56,
              37,
              55,
              26,
              51,
              62,
              46,
              42,
              1,
              31,
              4,
              38,
              61,
              41,
              7,
              27,
              47,
              36,
              21,
              8,
              44,
              33,
              10,
              20,
              18,
              40,
              45,
              15,
              49,
              19,
              35,
              28,
              23,
              11,
              53,
              54,
              22,
              16,
              9
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.57",
          "11 0.44",
          "12 0.62",
          "13 -0.14",
          "14 -0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.18",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.03",
          "22 0.08",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 0.08",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.36",
          "30 0.1",
          "31 0.1",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "4 -0.36",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "6 -0.19",
          "7 -0.2",
          "8 -0.2",
          "9 0.4"
        }
      },
      {
        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 { 106, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 13 15 16 18 19 20 rings",
          "6 21 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}