PC-Compounds ::= {
  {
    id {
      id cid 71535505
    },
    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
      },
      element {
        o,
        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,
        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,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        10,
        14,
        25,
        15,
        26,
        16,
        27,
        12,
        7,
        10,
        12,
        8,
        28,
        29,
        9,
        30,
        31,
        11,
        32,
        11,
        33,
        19,
        17,
        18,
        20,
        15,
        16,
        17,
        18,
        34,
        35,
        21,
        36,
        22,
        37,
        23,
        38,
        24,
        39,
        24,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 19,
        ltop 12,
        lbottom 36,
        right 21,
        rtop 38,
        rbottom 23,
        parity opposite,
        type planar
      },
      planar {
        left 20,
        ltop 13,
        lbottom 37,
        right 22,
        rtop 39,
        rbottom 24,
        parity opposite,
        type planar
      },
      planar {
        left 23,
        ltop 21,
        lbottom 40,
        right 24,
        rtop 41,
        rbottom 22,
        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
        },
        conformers {
          {
            x {
              { -53102, 10, -4 },
              { 72343, 10, -4 },
              { 51635, 10, -4 },
              { 672, 10, -2 },
              { -53445, 10, -4 },
              { -63909, 10, -4 },
              { -77205, 10, -4 },
              { -87118, 10, -4 },
              { -86452, 10, -4 },
              { -6309, 10, -3 },
              { -75591, 10, -4 },
              { -52941, 10, -4 },
              { 33775, 10, -4 },
              { 59681, 10, -4 },
              { 49279, 10, -4 },
              { 57131, 10, -4 },
              { 36326, 10, -4 },
              { 44177, 10, -4 },
              { -39899, 10, -4 },
              { 20095, 10, -4 },
              { -28751, 10, -4 },
              { 8904, 10, -4 },
              { -15538, 10, -4 },
              { -4318, 10, -4 },
              { 80618, 10, -4 },
              { 50478, 10, -4 },
              { 69718, 10, -4 },
              { -76624, 10, -4 },
              { -80621, 10, -4 },
              { -84971, 10, -4 },
              { -97227, 10, -4 },
              { -95173, 10, -4 },
              { -75358, 10, -4 },
              { 28535, 10, -4 },
              { 42298, 10, -4 },
              { -39698, 10, -4 },
              { 19371, 10, -4 },
              { -29266, 10, -4 },
              { 9244, 10, -4 },
              { -14944, 10, -4 },
              { -492, 10, -3 },
              { 90358, 10, -4 },
              { 82075, 10, -4 },
              { 76243, 10, -4 },
              { 52727, 10, -4 },
              { 40284, 10, -4 },
              { 57624, 10, -4 },
              { 78059, 10, -4 },
              { 72471, 10, -4 },
              { 6093, 10, -3 }
            },
            y {
              { -9266, 10, -4 },
              { -8494, 10, -4 },
              { -24303, 10, -4 },
              { 17539, 10, -4 },
              { 19802, 10, -4 },
              { 1943, 10, -4 },
              { 658, 10, -3 },
              { -486, 10, -3 },
              { -13747, 10, -4 },
              { -7111, 10, -4 },
              { -14493, 10, -4 },
              { 8706, 10, -4 },
              { 6761, 10, -4 },
              { -3486, 10, -4 },
              { -11478, 10, -4 },
              { 963, 10, -3 },
              { -6355, 10, -4 },
              { 14753, 10, -4 },
              { 1794, 10, -4 },
              { 12178, 10, -4 },
              { 9172, 10, -4 },
              { 4791, 10, -4 },
              { 3319, 10, -4 },
              { 10649, 10, -4 },
              { -6814, 10, -4 },
              { -34454, 10, -4 },
              { 17245, 10, -4 },
              { 12139, 10, -4 },
              { 13597, 10, -4 },
              { -10774, 10, -4 },
              { -777, 10, -4 },
              { -19742, 10, -4 },
              { -21037, 10, -4 },
              { -12816, 10, -4 },
              { 24994, 10, -4 },
              { -9048, 10, -4 },
              { 23037, 10, -4 },
              { 20032, 10, -4 },
              { -6061, 10, -4 },
              { -7543, 10, -4 },
              { 21511, 10, -4 },
              { -11312, 10, -4 },
              { 3813, 10, -4 },
              { -1186, 10, -3 },
              { -44089, 10, -4 },
              { -34779, 10, -4 },
              { -32733, 10, -4 },
              { 23987, 10, -4 },
              { 715, 10, -3 },
              { 2069, 10, -3 }
            },
            z {
              { 1697, 10, -3 },
              { 568, 10, -4 },
              { -8823, 10, -4 },
              { 8511, 10, -4 },
              { -11688, 10, -4 },
              { -697, 10, -4 },
              { -4775, 10, -4 },
              { -6202, 10, -4 },
              { 5742, 10, -4 },
              { 1011, 10, -3 },
              { 13489, 10, -4 },
              { -6385, 10, -4 },
              { -1613, 10, -4 },
              { -145, 10, -4 },
              { -4884, 10, -4 },
              { 3863, 10, -4 },
              { -5619, 10, -4 },
              { 3127, 10, -4 },
              { -5706, 10, -4 },
              { -2398, 10, -4 },
              { -5061, 10, -4 },
              { -3045, 10, -4 },
              { -4373, 10, -4 },
              { -3725, 10, -4 },
              { -10921, 10, -4 },
              { 1132, 10, -4 },
              { 22548, 10, -4 },
              { -142, 10, -2 },
              { 295, 10, -3 },
              { -15177, 10, -4 },
              { -7267, 10, -4 },
              { 8163, 10, -4 },
              { 22133, 10, -4 },
              { -9566, 10, -4 },
              { 6279, 10, -4 },
              { -5733, 10, -4 },
              { -2314, 10, -4 },
              { -4964, 10, -4 },
              { -2882, 10, -4 },
              { -4398, 10, -4 },
              { -371, 10, -3 },
              { -8811, 10, -4 },
              { -13101, 10, -4 },
              { -19593, 10, -4 },
              { -3524, 10, -4 },
              { 5107, 10, -4 },
              { 9242, 10, -4 },
              { 24673, 10, -4 },
              { 2576, 10, -3 },
              { 2809, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04438B9100000001"
              },
              {
                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 { 991022, 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 { 35533, 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 {
                  "10 15 18335135440372258488",
                  "10299344 5 17060337431201994461",
                  "11315181 36 17168147854348484749",
                  "12089408 11 15285352921309311165",
                  "13073987 5 18271525308012861137",
                  "13533116 47 18130784530439895994",
                  "13685833 64 18408887334319951541",
                  "13885169 127 18260547806429723149",
                  "14251757 52 14548729651840853376",
                  "14251764 18 16343985823413794449",
                  "14400156 188 18264200324350192362",
                  "14461889 52 18333447664532887186",
                  "14849402 71 16845005835777058745",
                  "15183329 4 16773794797014725409",
                  "15328684 2 16199879349684891947",
                  "15352257 5 18334579040375923243",
                  "15419008 91 18041542711721275989",
                  "15510794 2 18335136484280939301",
                  "18335252 98 18408888446943295452",
                  "19841028 212 18262236599801661610",
                  "20105231 36 18060146406219896174",
                  "21130935 74 18340207388842823459",
                  "21150785 3 15936413346601483756",
                  "21267235 1 18130792223048349660",
                  "21623969 137 18343871000320400383",
                  "22899556 105 17341557159410523486",
                  "3383291 50 17967818284304939211",
                  "4073 2 18336546114001542130",
                  "44880568 143 17676487220564311173",
                  "5104073 3 18200594683787335088",
                  "5758199 1 15123793994133057429",
                  "58083652 198 16917055669305084697",
                  "6441014 3 17184183943145091386"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52132, 10, -2 },
                  { 3229, 10, -2 },
                  { 221, 10, -2 },
                  { 125, 10, -2 },
                  { 2952, 10, -2 },
                  { 151, 10, -2 },
                  { 59, 10, -2 },
                  { 752, 10, -2 },
                  { 462, 10, -2 },
                  { -356, 10, -2 },
                  { 2, 10, -1 },
                  { -24, 10, -2 },
                  { -17, 10, -2 },
                  { 388, 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 { 1085749, 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 { 2955, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              23,
              8,
              11,
              20,
              24,
              4,
              17,
              7,
              19,
              2,
              21,
              6,
              5,
              16,
              3,
              12,
              25,
              18,
              13,
              14,
              15,
              10,
              22,
              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 {
          "37",
          "1 -0.57",
          "10 0.62",
          "11 -0.14",
          "12 0.62",
          "13 0.03",
          "14 0.08",
          "15 0.08",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.36",
          "20 -0.18",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "3 -0.36",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "5 -0.57",
          "6 -0.42",
          "7 0.3",
          "8 0.14",
          "9 -0.29"
        }
      },
      {
        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 { 86, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "6 13 14 15 16 17 18 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}