PC-Compounds ::= {
  {
    id {
      id cid 71219188
    },
    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,
        75,
        76,
        77,
        78,
        79
      },
      element {
        s,
        f,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        35,
        37,
        37,
        37
      },
      aid2 {
        35,
        36,
        26,
        13,
        66,
        17,
        71,
        16,
        28,
        30,
        30,
        36,
        37,
        34,
        36,
        12,
        13,
        15,
        38,
        12,
        16,
        17,
        21,
        39,
        40,
        14,
        41,
        16,
        23,
        42,
        19,
        43,
        44,
        24,
        45,
        20,
        22,
        26,
        27,
        20,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        25,
        29,
        53,
        54,
        55,
        56,
        30,
        57,
        58,
        28,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        31,
        67,
        68,
        69,
        70,
        32,
        33,
        72,
        73,
        74,
        34,
        75,
        35,
        76,
        77,
        78,
        79
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
        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,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 12,
        top 15,
        bottom 13,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 12,
        top 16,
        bottom 17,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 10,
        bottom 14,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 23,
        bottom 16,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 11,
        bottom 24,
        below 45,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 20,
        top 22,
        bottom 26,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 18,
        top 29,
        bottom 25,
        below 53,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 6,
        top 25,
        bottom 31,
        below 67,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 31,
        ltop 28,
        lbottom 32,
        right 33,
        rtop 75,
        rbottom 34,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { -74693, 10, -4 },
              { 24756, 10, -4 },
              { 53555, 10, -4 },
              { 2315, 10, -3 },
              { 50852, 10, -4 },
              { -576, 10, -3 },
              { -6885, 10, -4 },
              { -78423, 10, -4 },
              { -58223, 10, -4 },
              { 36096, 10, -4 },
              { 33006, 10, -4 },
              { 329, 10, -2 },
              { 45709, 10, -4 },
              { 54952, 10, -4 },
              { 23171, 10, -4 },
              { 4665, 10, -3 },
              { 21685, 10, -4 },
              { 6731, 10, -4 },
              { 25717, 10, -4 },
              { 12994, 10, -4 },
              { 3204, 10, -3 },
              { 59, 10, -3 },
              { 65267, 10, -4 },
              { 7515, 10, -4 },
              { -12159, 10, -4 },
              { 17568, 10, -4 },
              { -4171, 10, -4 },
              { -15453, 10, -4 },
              { -2692, 10, -4 },
              { -2563, 10, -4 },
              { -29028, 10, -4 },
              { -30889, 10, -4 },
              { -3844, 10, -3 },
              { -52032, 10, -4 },
              { -59388, 10, -4 },
              { -70213, 10, -4 },
              { -73891, 10, -4 },
              { 41097, 10, -4 },
              { 23565, 10, -4 },
              { 40656, 10, -4 },
              { 40066, 10, -4 },
              { 60504, 10, -4 },
              { 17511, 10, -4 },
              { 16872, 10, -4 },
              { 22728, 10, -4 },
              { 3145, 10, -3 },
              { 32061, 10, -4 },
              { 545, 10, -3 },
              { 15664, 10, -4 },
              { 40711, 10, -4 },
              { 31783, 10, -4 },
              { 23059, 10, -4 },
              { 8239, 10, -4 },
              { 60364, 10, -4 },
              { 71593, 10, -4 },
              { 71868, 10, -4 },
              { 4482, 10, -4 },
              { 6565, 10, -4 },
              { -10748, 10, -4 },
              { -20688, 10, -4 },
              { 13299, 10, -4 },
              { 2442, 10, -3 },
              { -9295, 10, -4 },
              { -11729, 10, -4 },
              { 206, 10, -4 },
              { 5914, 10, -3 },
              { -1472, 10, -3 },
              { -10153, 10, -4 },
              { 623, 10, -3 },
              { -6621, 10, -4 },
              { 31185, 10, -4 },
              { -34449, 10, -4 },
              { -37907, 10, -4 },
              { -21553, 10, -4 },
              { -35822, 10, -4 },
              { -56658, 10, -4 },
              { -81903, 10, -4 },
              { -65006, 10, -4 },
              { -71809, 10, -4 }
            },
            y {
              { -19897, 10, -4 },
              { 51314, 10, -4 },
              { 13302, 10, -4 },
              { -31581, 10, -4 },
              { -32613, 10, -4 },
              { -4614, 10, -4 },
              { -20707, 10, -4 },
              { -4743, 10, -4 },
              { -2999, 10, -4 },
              { 376, 10, -4 },
              { -24409, 10, -4 },
              { -14309, 10, -4 },
              { 1489, 10, -4 },
              { -10717, 10, -4 },
              { 8766, 10, -4 },
              { -23377, 10, -4 },
              { -22075, 10, -4 },
              { 36476, 10, -4 },
              { 23756, 10, -4 },
              { 32437, 10, -4 },
              { -38617, 10, -4 },
              { 24113, 10, -4 },
              { -9109, 10, -4 },
              { -23783, 10, -4 },
              { 18421, 10, -4 },
              { 43513, 10, -4 },
              { 47093, 10, -4 },
              { 3901, 10, -4 },
              { 27251, 10, -4 },
              { -16465, 10, -4 },
              { 32, 10, -4 },
              { 1573, 10, -4 },
              { -4272, 10, -4 },
              { -8528, 10, -4 },
              { -17871, 10, -4 },
              { -825, 10, -3 },
              { 5122, 10, -4 },
              { 4617, 10, -4 },
              { -14914, 10, -4 },
              { -17484, 10, -4 },
              { 2719, 10, -4 },
              { -12015, 10, -4 },
              { 493, 10, -3 },
              { 7402, 10, -4 },
              { -12229, 10, -4 },
              { 25464, 10, -4 },
              { 27136, 10, -4 },
              { 27803, 10, -4 },
              { 41731, 10, -4 },
              { -4079, 10, -3 },
              { -46351, 10, -4 },
              { -39757, 10, -4 },
              { 16293, 10, -4 },
              { -8043, 10, -4 },
              { -328, 10, -4 },
              { -17835, 10, -4 },
              { -34318, 10, -4 },
              { -19981, 10, -4 },
              { 18836, 10, -4 },
              { 24905, 10, -4 },
              { 49873, 10, -4 },
              { 36393, 10, -4 },
              { 50309, 10, -4 },
              { 43335, 10, -4 },
              { 56051, 10, -4 },
              { 12063, 10, -4 },
              { 2717, 10, -4 },
              { 35205, 10, -4 },
              { 30304, 10, -4 },
              { 1847, 10, -3 },
              { -29275, 10, -4 },
              { 11643, 10, -4 },
              { -5736, 10, -4 },
              { -111, 10, -4 },
              { -5276, 10, -4 },
              { -23463, 10, -4 },
              { 6704, 10, -4 },
              { 1503, 10, -4 },
              { 14594, 10, -4 }
            },
            z {
              { 6789, 10, -4 },
              { 2635, 10, -4 },
              { -473, 10, -3 },
              { 14293, 10, -4 },
              { 7326, 10, -4 },
              { 679, 10, -4 },
              { 17217, 10, -4 },
              { -14806, 10, -4 },
              { -3769, 10, -4 },
              { -15014, 10, -4 },
              { -6822, 10, -4 },
              { -1858, 10, -3 },
              { -2987, 10, -4 },
              { -1873, 10, -4 },
              { -13257, 10, -4 },
              { 308, 10, -4 },
              { 3629, 10, -4 },
              { 2415, 10, -4 },
              { -11301, 10, -4 },
              { -11399, 10, -4 },
              { -12849, 10, -4 },
              { 10112, 10, -4 },
              { 9335, 10, -4 },
              { -1975, 10, -4 },
              { 3231, 10, -4 },
              { 10945, 10, -4 },
              { -548, 10, -4 },
              { 7118, 10, -4 },
              { 24856, 10, -4 },
              { 6589, 10, -4 },
              { 2145, 10, -4 },
              { -12702, 10, -4 },
              { 10762, 10, -4 },
              { 7271, 10, -4 },
              { 14257, 10, -4 },
              { -4991, 10, -4 },
              { -24309, 10, -4 },
              { -23849, 10, -4 },
              { -24284, 10, -4 },
              { -25722, 10, -4 },
              { 6327, 10, -4 },
              { -11254, 10, -4 },
              { -4793, 10, -4 },
              { -22137, 10, -4 },
              { 8284, 10, -4 },
              { -2171, 10, -4 },
              { -19601, 10, -4 },
              { -17853, 10, -4 },
              { -16643, 10, -4 },
              { -19203, 10, -4 },
              { -5093, 10, -4 },
              { -19012, 10, -4 },
              { 10413, 10, -4 },
              { 19075, 10, -4 },
              { 7702, 10, -4 },
              { 9885, 10, -4 },
              { -2234, 10, -4 },
              { -12187, 10, -4 },
              { -7613, 10, -4 },
              { 5637, 10, -4 },
              { 18764, 10, -4 },
              { 15638, 10, -4 },
              { 8574, 10, -4 },
              { -7521, 10, -4 },
              { -5115, 10, -4 },
              { -12594, 10, -4 },
              { 17977, 10, -4 },
              { 25736, 10, -4 },
              { 30402, 10, -4 },
              { 30059, 10, -4 },
              { 19253, 10, -4 },
              { -151, 10, -2 },
              { -1681, 10, -3 },
              { -18177, 10, -4 },
              { 21278, 10, -4 },
              { 23099, 10, -4 },
              { -31579, 10, -4 },
              { -29579, 10, -4 },
              { -19233, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043EB7F400000001"
              },
              {
                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 { 106072, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45674, 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 {
                  "10675989 125 18126859415283901233",
                  "11204353 107 18262522632002917723",
                  "11646440 116 18410579483274235562",
                  "11720765 8 18411415154803393249",
                  "11763715 3 17979106832004433103",
                  "12166972 35 17895202082198263750",
                  "12522641 24 18199201761921984739",
                  "12838863 1 18334852797623639282",
                  "13560911 43 18113618976529781616",
                  "1361 2 18342465862708996407",
                  "13782708 43 17822584901467228107",
                  "13811026 1 18334289855979947284",
                  "13835254 42 18129951053139133552",
                  "14394314 77 18339654330357977424",
                  "14725015 67 18335975407621943440",
                  "14931854 50 18261974989100799670",
                  "15320295 40 17895185568323505690",
                  "15351334 14 18116411805037362263",
                  "15400415 2 17474954701983520521",
                  "15439362 3 18195240250906953265",
                  "15890870 6 18191313869995011412",
                  "15927050 60 17766001975179205910",
                  "17492 89 18053671278611170278",
                  "17852330 134 18340190927161814293",
                  "18393751 57 18129928075686748250",
                  "19026451 147 18409173199222841042",
                  "19311894 1 17402904319543270142",
                  "19315092 285 17314213489725337266",
                  "23559900 14 18335979857492632145",
                  "24771293 8 18273500069845964904",
                  "24771750 20 17975427016005489485",
                  "4015057 19 18335432283290373131",
                  "4066623 53 18334003974657539533",
                  "463206 1 18338240465451285206",
                  "469060 322 18197516046760171312",
                  "5265222 85 17255694508061044588",
                  "5309563 4 18411424981698258472",
                  "6004065 56 18412262873772000290",
                  "6669772 16 18124314067155228305",
                  "9962374 69 18129937997225063239"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 71782, 10, -2 },
                  { 1692, 10, -2 },
                  { 57, 10, -1 },
                  { 176, 10, -2 },
                  { 3013, 10, -2 },
                  { 636, 10, -2 },
                  { 2, 10, -1 },
                  { -1312, 10, -2 },
                  { 396, 10, -2 },
                  { -659, 10, -2 },
                  { -11, 10, -1 },
                  { 124, 10, -2 },
                  { 17, 10, -2 },
                  { 76, 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 { 1466407, 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 { 4197, 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,
              58,
              46,
              23,
              39,
              27,
              50,
              32,
              7,
              44,
              53,
              56,
              31,
              35,
              6,
              12,
              34,
              42,
              13,
              52,
              16,
              19,
              25,
              5,
              45,
              28,
              43,
              21,
              60,
              49,
              17,
              36,
              40,
              11,
              37,
              41,
              3,
              51,
              54,
              38,
              55,
              26,
              47,
              10,
              2,
              8,
              24,
              59,
              57,
              48,
              33,
              29,
              4,
              30,
              20,
              14,
              22,
              15,
              18,
              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 {
          "29",
          "1 -0.08",
          "11 0.06",
          "13 0.28",
          "14 0.06",
          "16 0.45",
          "17 0.28",
          "2 -0.34",
          "24 0.06",
          "26 0.34",
          "28 0.42",
          "3 -0.68",
          "30 0.66",
          "31 -0.28",
          "32 0.14",
          "33 -0.1",
          "34 0.18",
          "35 -0.11",
          "36 0.44",
          "37 0.28",
          "4 -0.68",
          "5 -0.57",
          "6 -0.43",
          "66 0.4",
          "7 -0.57",
          "71 0.4",
          "75 0.15",
          "76 0.15",
          "8 -0.34",
          "9 -0.57"
        }
      },
      {
        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 { 66, 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 {
          "9",
          "1 3 acceptor",
          "1 3 donor",
          "1 32 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "5 1 9 34 35 36 rings",
          "6 10 11 12 13 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 8,
      atom-chiral-def 7,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}