PC-Compounds ::= {
  {
    id {
      id cid 60189671
    },
    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
      },
      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,
        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,
        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,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        21,
        64,
        24,
        30,
        33,
        9,
        10,
        14,
        12,
        15,
        24,
        13,
        18,
        27,
        24,
        31,
        63,
        9,
        10,
        11,
        12,
        35,
        36,
        37,
        38,
        13,
        17,
        39,
        40,
        15,
        16,
        41,
        42,
        21,
        43,
        19,
        20,
        44,
        18,
        26,
        28,
        22,
        45,
        46,
        23,
        47,
        48,
        49,
        50,
        25,
        51,
        52,
        25,
        53,
        54,
        55,
        56,
        29,
        57,
        58,
        59,
        60,
        30,
        61,
        30,
        62,
        32,
        65,
        66,
        34,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 5,
        top 21,
        bottom 13,
        below 43,
        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,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { -51727, 10, -4 },
              { -28309, 10, -4 },
              { 22489, 10, -4 },
              { 18457, 10, -4 },
              { -24958, 10, -4 },
              { -15025, 10, -4 },
              { -40269, 10, -4 },
              { -158, 10, -3 },
              { 9992, 10, -4 },
              { 6476, 10, -4 },
              { -3421, 10, -4 },
              { -15009, 10, -4 },
              { -15923, 10, -4 },
              { 27177, 10, -4 },
              { -28386, 10, -4 },
              { 34246, 10, -4 },
              { 5527, 10, -4 },
              { -2102, 10, -4 },
              { 4283, 10, -3 },
              { 42764, 10, -4 },
              { -39226, 10, -4 },
              { 50421, 10, -4 },
              { 50357, 10, -4 },
              { -3098, 10, -3 },
              { 58807, 10, -4 },
              { 19239, 10, -4 },
              { -25767, 10, -4 },
              { 3303, 10, -4 },
              { 24762, 10, -4 },
              { 16894, 10, -4 },
              { -47367, 10, -4 },
              { -39971, 10, -4 },
              { 13905, 10, -4 },
              { -37626, 10, -4 },
              { 8067, 10, -4 },
              { 13714, 10, -4 },
              { 7318, 10, -4 },
              { 2931, 10, -4 },
              { -14046, 10, -4 },
              { -1862, 10, -3 },
              { 34683, 10, -4 },
              { 21765, 10, -4 },
              { -3183, 10, -3 },
              { 26753, 10, -4 },
              { 50022, 10, -4 },
              { 36622, 10, -4 },
              { 3638, 10, -3 },
              { 49942, 10, -4 },
              { -39886, 10, -4 },
              { -37639, 10, -4 },
              { 43283, 10, -4 },
              { 56904, 10, -4 },
              { 56792, 10, -4 },
              { 43217, 10, -4 },
              { 63568, 10, -4 },
              { 66869, 10, -4 },
              { 25673, 10, -4 },
              { -29624, 10, -4 },
              { -33688, 10, -4 },
              { -2185, 10, -3 },
              { -3262, 10, -4 },
              { 35335, 10, -4 },
              { -43183, 10, -4 },
              { -58481, 10, -4 },
              { -48975, 10, -4 },
              { -57195, 10, -4 },
              { -30291, 10, -4 },
              { -45778, 10, -4 },
              { 20005, 10, -4 },
              { 5988, 10, -4 },
              { 9942, 10, -4 },
              { -47082, 10, -4 },
              { -31094, 10, -4 },
              { -32832, 10, -4 }
            },
            y {
              { 557, 10, -3 },
              { -32026, 10, -4 },
              { 55934, 10, -4 },
              { -11356, 10, -4 },
              { -9015, 10, -4 },
              { 25083, 10, -4 },
              { -1981, 10, -3 },
              { -4454, 10, -4 },
              { -5834, 10, -4 },
              { -14629, 10, -4 },
              { 943, 10, -3 },
              { -9599, 10, -4 },
              { 1271, 10, -3 },
              { -22531, 10, -4 },
              { 4487, 10, -4 },
              { -25904, 10, -4 },
              { 20035, 10, -4 },
              { 29802, 10, -4 },
              { -14092, 10, -4 },
              { -38577, 10, -4 },
              { 11095, 10, -4 },
              { -17414, 10, -4 },
              { -41858, 10, -4 },
              { -21071, 10, -4 },
              { -30064, 10, -4 },
              { 2263, 10, -3 },
              { 32094, 10, -4 },
              { 41922, 10, -4 },
              { 34712, 10, -4 },
              { 44206, 10, -4 },
              { -31176, 10, -4 },
              { -3761, 10, -3 },
              { 65255, 10, -4 },
              { -27947, 10, -4 },
              { -12919, 10, -4 },
              { 3407, 10, -4 },
              { -12314, 10, -4 },
              { -24984, 10, -4 },
              { -19789, 10, -4 },
              { -3332, 10, -4 },
              { -20163, 10, -4 },
              { -31325, 10, -4 },
              { 3369, 10, -4 },
              { -28013, 10, -4 },
              { -11322, 10, -4 },
              { -5258, 10, -4 },
              { -4708, 10, -3 },
              { -37279, 10, -4 },
              { 21893, 10, -4 },
              { 9391, 10, -4 },
              { -18741, 10, -4 },
              { -9009, 10, -4 },
              { -50572, 10, -4 },
              { -44608, 10, -4 },
              { -32522, 10, -4 },
              { -2824, 10, -3 },
              { 15451, 10, -4 },
              { 39734, 10, -4 },
              { 25179, 10, -4 },
              { 36721, 10, -4 },
              { 48986, 10, -4 },
              { 36623, 10, -4 },
              { -10754, 10, -4 },
              { 9807, 10, -4 },
              { -38573, 10, -4 },
              { -27589, 10, -4 },
              { -41482, 10, -4 },
              { -4617, 10, -3 },
              { 73961, 10, -4 },
              { 68822, 10, -4 },
              { 61207, 10, -4 },
              { -23766, 10, -4 },
              { -19677, 10, -4 },
              { -33155, 10, -4 }
            },
            z {
              { 8047, 10, -4 },
              { 9434, 10, -4 },
              { -8502, 10, -4 },
              { 1354, 10, -3 },
              { 8589, 10, -4 },
              { -3126, 10, -4 },
              { -5884, 10, -4 },
              { 14114, 10, -4 },
              { 24269, 10, -4 },
              { 5618, 10, -4 },
              { 7299, 10, -4 },
              { 19521, 10, -4 },
              { 261, 10, -3 },
              { 15112, 10, -4 },
              { 3184, 10, -4 },
              { 1997, 10, -4 },
              { 4425, 10, -4 },
              { -2133, 10, -4 },
              { -2727, 10, -4 },
              { 3535, 10, -4 },
              { 11681, 10, -4 },
              { -15553, 10, -4 },
              { -9299, 10, -4 },
              { 4392, 10, -4 },
              { -14013, 10, -4 },
              { 6488, 10, -4 },
              { -9858, 10, -4 },
              { -6605, 10, -4 },
              { 2056, 10, -4 },
              { -4385, 10, -4 },
              { -11307, 10, -4 },
              { -22976, 10, -4 },
              { -15042, 10, -4 },
              { -345, 10, -2 },
              { 32434, 10, -4 },
              { 28786, 10, -4 },
              { -5059, 10, -4 },
              { 653, 10, -3 },
              { 23409, 10, -4 },
              { 2776, 10, -3 },
              { 2276, 10, -3 },
              { 18846, 10, -4 },
              { -7124, 10, -4 },
              { -5758, 10, -4 },
              { 5089, 10, -4 },
              { -4613, 10, -4 },
              { 6218, 10, -4 },
              { 11736, 10, -4 },
              { 10152, 10, -4 },
              { 22383, 10, -4 },
              { -23777, 10, -4 },
              { -18278, 10, -4 },
              { -7644, 10, -4 },
              { -1716, 10, -3 },
              { -23572, 10, -4 },
              { -68, 10, -2 },
              { 11469, 10, -4 },
              { -3063, 10, -4 },
              { -12763, 10, -4 },
              { -18956, 10, -4 },
              { -11518, 10, -4 },
              { 3724, 10, -4 },
              { -9289, 10, -4 },
              { 13613, 10, -4 },
              { -339, 10, -3 },
              { -14555, 10, -4 },
              { -19579, 10, -4 },
              { -26599, 10, -4 },
              { -17669, 10, -4 },
              { -8365, 10, -4 },
              { -24418, 10, -4 },
              { -38097, 10, -4 },
              { -31543, 10, -4 },
              { -42851, 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 "03966BE700000001"
              },
              {
                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 { 829039, 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 { 66155, 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 {
                  "10940486 97 18272655597813513097",
                  "11069576 57 17910934049124333479",
                  "11093857 51 17550364676608156955",
                  "11477941 20 18338809910102081950",
                  "11513181 2 18269832171816907815",
                  "12788726 201 17899705548686981594",
                  "13690498 29 18197503930916917662",
                  "13757389 114 18053673473180689545",
                  "13761468 95 16958170566279220398",
                  "13911987 19 17539685807621305965",
                  "14114206 34 17895750686623637347",
                  "14415361 349 18130211731388396670",
                  "14790565 3 17327462419867183176",
                  "14955137 171 18190203216583240331",
                  "15297060 5 16827269244801009200",
                  "15484559 13 17398920144243430003",
                  "15705408 1 18337113470565004044",
                  "15803439 3 17112113699904925806",
                  "15968369 26 18117282669284916516",
                  "16994733 274 14202261322841588565",
                  "18603816 31 16485265250331595607",
                  "19319366 153 17099753643168118625",
                  "20028762 73 17979906435030474880",
                  "20775438 99 17907251625383623149",
                  "23576562 1 18408321078212377533",
                  "255183 451 18341053012301491783",
                  "3388396 114 18191048814704134534",
                  "4280585 95 18410845547771482554",
                  "46194498 28 17757234397152414551",
                  "463206 1 18262255356002424994",
                  "6700243 42 17770812051242040446",
                  "70251023 43 18338800121301934219"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66217, 10, -2 },
                  { 1008, 10, -2 },
                  { 869, 10, -2 },
                  { 212, 10, -2 },
                  { 964, 10, -2 },
                  { 1259, 10, -2 },
                  { -87, 10, -2 },
                  { -1563, 10, -2 },
                  { -432, 10, -2 },
                  { 11, 10, -2 },
                  { -629, 10, -2 },
                  { -111, 10, -2 },
                  { -195, 10, -2 },
                  { -16, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1407419, 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 { 3713, 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,
              53,
              6,
              27,
              49,
              32,
              18,
              24,
              31,
              15,
              40,
              39,
              50,
              37,
              14,
              42,
              52,
              35,
              20,
              10,
              4,
              38,
              25,
              45,
              8,
              19,
              13,
              47,
              29,
              9,
              51,
              22,
              54,
              41,
              5,
              12,
              28,
              21,
              46,
              34,
              56,
              7,
              43,
              55,
              44,
              36,
              30,
              3,
              16,
              48,
              11,
              26,
              2,
              23,
              33,
              17
            }
          }
        }
      }
    },
    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 -0.68",
          "10 0.21",
          "11 -0.16",
          "12 0.3",
          "13 -0.33",
          "14 0.27",
          "15 0.48",
          "18 -0.15",
          "2 -0.57",
          "21 0.28",
          "24 0.69",
          "26 -0.15",
          "27 0.26",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 0.3",
          "33 0.28",
          "4 -0.69",
          "5 -0.66",
          "57 0.15",
          "6 0.05",
          "61 0.15",
          "62 0.15",
          "63 0.37",
          "64 0.4",
          "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 { 104, 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 34 hydrophobe",
          "1 4 cation",
          "1 6 cation",
          "1 7 donor",
          "4 4 8 9 10 rings",
          "5 6 11 13 17 18 rings",
          "6 16 19 20 22 23 25 rings",
          "6 17 18 26 28 29 30 rings",
          "6 5 8 11 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}