PC-Compounds ::= {
  {
    id {
      id cid 58303790
    },
    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
      },
      element {
        s,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        28,
        31,
        22,
        32,
        8,
        9,
        12,
        10,
        11,
        14,
        15,
        22,
        55,
        26,
        32,
        64,
        10,
        37,
        38,
        11,
        39,
        40,
        41,
        42,
        43,
        44,
        13,
        45,
        46,
        15,
        47,
        48,
        16,
        17,
        49,
        50,
        18,
        51,
        19,
        52,
        20,
        53,
        20,
        54,
        21,
        24,
        56,
        57,
        23,
        25,
        27,
        58,
        59,
        60,
        26,
        61,
        28,
        29,
        62,
        29,
        63,
        31,
        32,
        33,
        34,
        35,
        65,
        36,
        66,
        36,
        67,
        68
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 18613, 10, -4 },
              { -43063, 10, -4 },
              { 25315, 10, -4 },
              { -37153, 10, -4 },
              { -9677, 10, -4 },
              { -43831, 10, -4 },
              { 6366, 10, -4 },
              { -29119, 10, -4 },
              { -32721, 10, -4 },
              { -14285, 10, -4 },
              { -18001, 10, -4 },
              { -51358, 10, -4 },
              { -59904, 10, -4 },
              { 4046, 10, -4 },
              { -57509, 10, -4 },
              { 10826, 10, -4 },
              { 10944, 10, -4 },
              { 24503, 10, -4 },
              { 24621, 10, -4 },
              { 31402, 10, -4 },
              { 46025, 10, -4 },
              { -37407, 10, -4 },
              { -23687, 10, -4 },
              { 48951, 10, -4 },
              { -14906, 10, -4 },
              { -1543, 10, -4 },
              { -19299, 10, -4 },
              { 2742, 10, -4 },
              { -6201, 10, -4 },
              { 28671, 10, -4 },
              { 2897, 10, -3 },
              { 20045, 10, -4 },
              { 37304, 10, -4 },
              { 37883, 10, -4 },
              { 46071, 10, -4 },
              { 46362, 10, -4 },
              { -32339, 10, -4 },
              { -30448, 10, -4 },
              { -34083, 10, -4 },
              { -38497, 10, -4 },
              { -12641, 10, -4 },
              { -8686, 10, -4 },
              { -1499, 10, -3 },
              { -16834, 10, -4 },
              { -53961, 10, -4 },
              { -53953, 10, -4 },
              { -58263, 10, -4 },
              { -70472, 10, -4 },
              { -60198, 10, -4 },
              { -63829, 10, -4 },
              { 5603, 10, -4 },
              { 6023, 10, -4 },
              { 29663, 10, -4 },
              { 29886, 10, -4 },
              { -3895, 10, -3 },
              { 50814, 10, -4 },
              { 5074, 10, -3 },
              { 44685, 10, -4 },
              { 59758, 10, -4 },
              { 44755, 10, -4 },
              { -18363, 10, -4 },
              { -25833, 10, -4 },
              { -3139, 10, -4 },
              { 1077, 10, -4 },
              { 37257, 10, -4 },
              { 3834, 10, -3 },
              { 52686, 10, -4 },
              { 53249, 10, -4 }
            },
            y {
              { -2821, 10, -3 },
              { -25705, 10, -4 },
              { -45479, 10, -4 },
              { 17566, 10, -4 },
              { 25027, 10, -4 },
              { -6113, 10, -4 },
              { -36565, 10, -4 },
              { 2012, 10, -3 },
              { 26317, 10, -4 },
              { 17435, 10, -4 },
              { 23849, 10, -4 },
              { 19637, 10, -4 },
              { 124, 10, -2 },
              { 27447, 10, -4 },
              { -2671, 10, -4 },
              { 34542, 10, -4 },
              { 22771, 10, -4 },
              { 36961, 10, -4 },
              { 25189, 10, -4 },
              { 32284, 10, -4 },
              { 34876, 10, -4 },
              { -17553, 10, -4 },
              { -19754, 10, -4 },
              { 47966, 10, -4 },
              { -26989, 10, -4 },
              { -29026, 10, -4 },
              { -14678, 10, -4 },
              { -2426, 10, -3 },
              { -17023, 10, -4 },
              { -25801, 10, -4 },
              { -21294, 10, -4 },
              { -36837, 10, -4 },
              { -20101, 10, -4 },
              { -11064, 10, -4 },
              { -9891, 10, -4 },
              { -5371, 10, -4 },
              { 13528, 10, -4 },
              { 30471, 10, -4 },
              { 36875, 10, -4 },
              { 24575, 10, -4 },
              { 673, 10, -3 },
              { 20085, 10, -4 },
              { 31248, 10, -4 },
              { 13894, 10, -4 },
              { 15462, 10, -4 },
              { 30292, 10, -4 },
              { 16475, 10, -4 },
              { 14218, 10, -4 },
              { -6991, 10, -4 },
              { -7421, 10, -4 },
              { 38397, 10, -4 },
              { 17081, 10, -4 },
              { 42542, 10, -4 },
              { 21486, 10, -4 },
              { 132, 10, -4 },
              { 26625, 10, -4 },
              { 35071, 10, -4 },
              { 56516, 10, -4 },
              { 49504, 10, -4 },
              { 47889, 10, -4 },
              { -30902, 10, -4 },
              { -931, 10, -3 },
              { -13326, 10, -4 },
              { -4238, 10, -3 },
              { -23499, 10, -4 },
              { -7391, 10, -4 },
              { -5507, 10, -4 },
              { 2504, 10, -4 }
            },
            z {
              { 20077, 10, -4 },
              { -7043, 10, -4 },
              { -17538, 10, -4 },
              { -5467, 10, -4 },
              { -3156, 10, -4 },
              { 5338, 10, -4 },
              { -8417, 10, -4 },
              { -17487, 10, -4 },
              { 5452, 10, -4 },
              { -14849, 10, -4 },
              { 8855, 10, -4 },
              { -8259, 10, -4 },
              { 2161, 10, -4 },
              { -1879, 10, -4 },
              { 2185, 10, -4 },
              { -11792, 10, -4 },
              { 9307, 10, -4 },
              { -10519, 10, -4 },
              { 10579, 10, -4 },
              { 666, 10, -4 },
              { 2025, 10, -4 },
              { 459, 10, -4 },
              { 4746, 10, -4 },
              { 9315, 10, -4 },
              { -3316, 10, -4 },
              { 529, 10, -4 },
              { 16908, 10, -4 },
              { 12999, 10, -4 },
              { 21069, 10, -4 },
              { -5725, 10, -4 },
              { 7487, 10, -4 },
              { -10499, 10, -4 },
              { -15224, 10, -4 },
              { 11056, 10, -4 },
              { -11593, 10, -4 },
              { 1555, 10, -4 },
              { -25641, 10, -4 },
              { -20911, 10, -4 },
              { 2738, 10, -4 },
              { 14588, 10, -4 },
              { -13063, 10, -4 },
              { -2389, 10, -3 },
              { 16377, 10, -4 },
              { 13266, 10, -4 },
              { -18076, 10, -4 },
              { -8613, 10, -4 },
              { 12196, 10, -4 },
              { -154, 10, -4 },
              { -7518, 10, -4 },
              { 9764, 10, -4 },
              { -2051, 10, -3 },
              { 17143, 10, -4 },
              { -18287, 10, -4 },
              { 19336, 10, -4 },
              { 11655, 10, -4 },
              { 7429, 10, -4 },
              { -788, 10, -3 },
              { 3962, 10, -4 },
              { 10124, 10, -4 },
              { 19431, 10, -4 },
              { -12875, 10, -4 },
              { 23717, 10, -4 },
              { 30837, 10, -4 },
              { -14885, 10, -4 },
              { -25556, 10, -4 },
              { 21288, 10, -4 },
              { -19005, 10, -4 },
              { 4446, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0379A52E00000001"
              },
              {
                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 { 1199868, 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 { 60914, 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 {
                  "10032420 55 17170680965455070841",
                  "10864689 126 18048313340809621741",
                  "11513181 2 18270401735983353887",
                  "12156800 1 15359628195745429742",
                  "12422481 6 18194383706280368848",
                  "13122387 1 18120092784597382460",
                  "13402501 40 18336546019142834106",
                  "1361 2 18340487751190804912",
                  "14659021 117 17116619494276882336",
                  "15001296 14 18409164377560592401",
                  "15264996 163 15957234059483513062",
                  "15968369 26 18047727348895110884",
                  "15975801 100 17386566826499630380",
                  "16067689 134 17404300699374550749",
                  "16067689 302 18339360890472570935",
                  "16112460 7 18340221738096834713",
                  "20642791 35 18408887338947195763",
                  "20764821 26 18337103561927667292",
                  "238918 7 17980767352904022884",
                  "3027735 51 18121781892108393537",
                  "338550 245 18188490297320684140",
                  "4112364 45 17697919949981227969",
                  "463206 1 17760368786453032964",
                  "5085150 59 18268983362421908480",
                  "5265222 85 17830465229578063045",
                  "5776283 40 18339378439228362324",
                  "6287921 2 18341606010725316019"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 71305, 10, -2 },
                  { 1085, 10, -2 },
                  { 715, 10, -2 },
                  { 167, 10, -2 },
                  { 782, 10, -2 },
                  { 157, 10, -2 },
                  { -11, 10, -2 },
                  { 482, 10, -2 },
                  { 69, 10, -2 },
                  { -706, 10, -2 },
                  { 91, 10, -2 },
                  { -63, 10, -2 },
                  { -77, 10, -2 },
                  { 191, 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 { 1525747, 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 { 3944, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              89,
              38,
              113,
              37,
              30,
              64,
              126,
              95,
              29,
              117,
              142,
              84,
              121,
              82,
              17,
              98,
              57,
              28,
              45,
              115,
              63,
              97,
              21,
              71,
              23,
              8,
              75,
              123,
              120,
              62,
              77,
              110,
              122,
              73,
              105,
              101,
              54,
              143,
              50,
              147,
              85,
              47,
              53,
              26,
              20,
              93,
              112,
              43,
              138,
              68,
              103,
              131,
              61,
              91,
              141,
              33,
              135,
              104,
              80,
              92,
              9,
              88,
              90,
              81,
              130,
              129,
              7,
              74,
              25,
              132,
              19,
              72,
              27,
              94,
              59,
              114,
              35,
              124,
              60,
              140,
              87,
              3,
              14,
              119,
              109,
              125,
              146,
              44,
              13,
              56,
              70,
              31,
              116,
              65,
              6,
              128,
              41,
              24,
              69,
              32,
              12,
              51,
              106,
              34,
              49,
              66,
              111,
              139,
              100,
              76,
              58,
              48,
              83,
              86,
              134,
              144,
              22,
              99,
              118,
              46,
              108,
              39,
              137,
              10,
              133,
              40,
              52,
              67,
              136,
              4,
              79,
              127,
              11,
              16,
              55,
              107,
              145,
              5,
              42,
              96,
              36,
              15,
              78,
              18,
              102,
              2
            }
          }
        }
      }
    },
    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 {
          "47",
          "1 -0.2",
          "10 0.37",
          "11 0.37",
          "12 0.27",
          "14 0.1",
          "15 0.3",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 0.14",
          "22 0.54",
          "23 0.09",
          "25 -0.15",
          "26 0.12",
          "27 -0.15",
          "28 0.1",
          "29 -0.15",
          "3 -0.57",
          "30 0.09",
          "31 0.1",
          "32 0.54",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.81",
          "5 -0.84",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "6 -0.73",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.37",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.55",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 96, 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 {
          "12",
          "1 2 acceptor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 6 donor",
          "1 7 donor",
          "6 14 16 17 18 19 20 rings",
          "6 23 25 26 27 28 29 rings",
          "6 30 31 33 34 35 36 rings",
          "6 4 5 8 9 10 11 rings",
          "7 1 7 26 28 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 4
    }
  }
}