PC-Compounds ::= {
  {
    id {
      id cid 60192349
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        3,
        4,
        7,
        24,
        21,
        52,
        26,
        32,
        29,
        33,
        15,
        16,
        14,
        18,
        45,
        17,
        20,
        46,
        11,
        12,
        13,
        14,
        15,
        34,
        35,
        16,
        36,
        37,
        17,
        19,
        38,
        39,
        40,
        41,
        42,
        43,
        18,
        21,
        44,
        20,
        22,
        23,
        47,
        48,
        25,
        49,
        26,
        50,
        27,
        28,
        26,
        51,
        29,
        53,
        30,
        54,
        31,
        31,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 8,
        top 17,
        bottom 21,
        below 44,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 32736, 10, -4 },
              { -35714, 10, -4 },
              { 33324, 10, -4 },
              { 35474, 10, -4 },
              { -68071, 10, -4 },
              { 62494, 10, -4 },
              { 17621, 10, -4 },
              { -432, 10, -3 },
              { -39474, 10, -4 },
              { -501, 10, -3 },
              { -77, 10, -3 },
              { 101, 10, -4 },
              { -20152, 10, -4 },
              { 1263, 10, -4 },
              { 14121, 10, -4 },
              { 14902, 10, -4 },
              { -25895, 10, -4 },
              { -1858, 10, -3 },
              { -30869, 10, -4 },
              { -42801, 10, -4 },
              { -24165, 10, -4 },
              { -31751, 10, -4 },
              { -55424, 10, -4 },
              { 435, 10, -2 },
              { -44306, 10, -4 },
              { -55964, 10, -4 },
              { 48804, 10, -4 },
              { 46708, 10, -4 },
              { 57315, 10, -4 },
              { 55222, 10, -4 },
              { 60523, 10, -4 },
              { -79644, 10, -4 },
              { 58801, 10, -4 },
              { -3366, 10, -4 },
              { -6297, 10, -4 },
              { -5622, 10, -4 },
              { -1764, 10, -4 },
              { -298, 10, -4 },
              { 12105, 10, -4 },
              { 16106, 10, -4 },
              { 20013, 10, -4 },
              { 21117, 10, -4 },
              { 17221, 10, -4 },
              { -19306, 10, -4 },
              { -3256, 10, -4 },
              { -46124, 10, -4 },
              { -16999, 10, -4 },
              { -26749, 10, -4 },
              { -22833, 10, -4 },
              { -64114, 10, -4 },
              { -44863, 10, -4 },
              { -39103, 10, -4 },
              { 46013, 10, -4 },
              { 42693, 10, -4 },
              { 57718, 10, -4 },
              { 67146, 10, -4 },
              { -88371, 10, -4 },
              { -80485, 10, -4 },
              { -80014, 10, -4 },
              { 63821, 10, -4 },
              { 6236, 10, -3 },
              { 48032, 10, -4 }
            },
            y {
              { -23443, 10, -4 },
              { 46362, 10, -4 },
              { -34742, 10, -4 },
              { -25003, 10, -4 },
              { -23483, 10, -4 },
              { 17915, 10, -4 },
              { -15582, 10, -4 },
              { 28077, 10, -4 },
              { 15676, 10, -4 },
              { 274, 10, -3 },
              { -8462, 10, -4 },
              { -844, 10, -4 },
              { 4491, 10, -4 },
              { 16326, 10, -4 },
              { -11785, 10, -4 },
              { -4611, 10, -4 },
              { 17067, 10, -4 },
              { 30055, 10, -4 },
              { -4872, 10, -4 },
              { 243, 10, -3 },
              { 40808, 10, -4 },
              { -18822, 10, -4 },
              { -3514, 10, -4 },
              { -10944, 10, -4 },
              { -24897, 10, -4 },
              { -1734, 10, -3 },
              { -1336, 10, -4 },
              { -10676, 10, -4 },
              { 854, 10, -3 },
              { -802, 10, -4 },
              { 8807, 10, -4 },
              { -15191, 10, -4 },
              { 17056, 10, -4 },
              { -5684, 10, -4 },
              { -17676, 10, -4 },
              { -9413, 10, -4 },
              { 7329, 10, -4 },
              { 1752, 10, -3 },
              { 16451, 10, -4 },
              { -20165, 10, -4 },
              { -3199, 10, -4 },
              { 4114, 10, -4 },
              { -795, 10, -3 },
              { 33461, 10, -4 },
              { 26968, 10, -4 },
              { 23265, 10, -4 },
              { 49002, 10, -4 },
              { 36869, 10, -4 },
              { -2497, 10, -3 },
              { 2926, 10, -4 },
              { -35647, 10, -4 },
              { 5318, 10, -3 },
              { -1902, 10, -4 },
              { -18045, 10, -4 },
              { -591, 10, -4 },
              { 16475, 10, -4 },
              { -21714, 10, -4 },
              { -10378, 10, -4 },
              { -7969, 10, -4 },
              { 25276, 10, -4 },
              { 7752, 10, -4 },
              { 18515, 10, -4 }
            },
            z {
              { 4103, 10, -4 },
              { -878, 10, -4 },
              { -4911, 10, -4 },
              { 18223, 10, -4 },
              { 3111, 10, -4 },
              { 9871, 10, -4 },
              { 2217, 10, -4 },
              { -807, 10, -4 },
              { -2766, 10, -4 },
              { -2705, 10, -4 },
              { -1255, 10, -3 },
              { 11515, 10, -4 },
              { -2294, 10, -4 },
              { -7701, 10, -4 },
              { -11762, 10, -4 },
              { 1193, 10, -3 },
              { -2956, 10, -4 },
              { -4176, 10, -4 },
              { -602, 10, -4 },
              { -1099, 10, -4 },
              { 5123, 10, -4 },
              { 1411, 10, -4 },
              { 66, 10, -4 },
              { -2176, 10, -4 },
              { 2622, 10, -4 },
              { 1917, 10, -4 },
              { 6434, 10, -4 },
              { -1575, 10, -3 },
              { 1472, 10, -4 },
              { -2071, 10, -3 },
              { -12101, 10, -4 },
              { 2301, 10, -4 },
              { 23627, 10, -4 },
              { -22846, 10, -4 },
              { -1046, 10, -3 },
              { 15336, 10, -4 },
              { 18582, 10, -4 },
              { -18511, 10, -4 },
              { -6246, 10, -4 },
              { -18526, 10, -4 },
              { -15089, 10, -4 },
              { 9752, 10, -4 },
              { 22097, 10, -4 },
              { -14588, 10, -4 },
              { 9269, 10, -4 },
              { -3357, 10, -4 },
              { 6406, 10, -4 },
              { 15019, 10, -4 },
              { 2145, 10, -4 },
              { -473, 10, -4 },
              { 4152, 10, -4 },
              { 5171, 10, -4 },
              { 16893, 10, -4 },
              { -22647, 10, -4 },
              { -31278, 10, -4 },
              { -16025, 10, -4 },
              { 3401, 10, -4 },
              { -7502, 10, -4 },
              { 10529, 10, -4 },
              { 28834, 10, -4 },
              { 28182, 10, -4 },
              { 25005, 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 "0396765D00000001"
              },
              {
                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 { 872369, 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 { 76315, 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 {
                  "10595046 47 18261678086570074894",
                  "12107183 9 17541657210473557002",
                  "12516196 113 18410294739880406855",
                  "12788726 201 18334861593478998867",
                  "12925494 130 18198334066179671696",
                  "13617811 41 18334294313924002669",
                  "13726171 33 18200041633707436672",
                  "13782708 43 17703789193545320055",
                  "14068700 686 18341333314318828118",
                  "14190465 44 18122044426111101825",
                  "14394314 77 18408609150348343507",
                  "14787075 74 18040999561487109674",
                  "14790565 3 17618787955463019057",
                  "14840074 17 17989204867311553335",
                  "14904525 67 16917068836983484584",
                  "15082195 135 17968674795335923222",
                  "15131766 46 15840125913612247288",
                  "15183329 4 10303823094030347270",
                  "15301273 46 17775291564871668279",
                  "15927050 60 17402618940098188684",
                  "16087824 20 18337675210456381445",
                  "17349148 13 16660652834434899702",
                  "17492 89 18265052418973478366",
                  "17844677 252 18339930299059234022",
                  "18393751 57 18194103335157394448",
                  "18608769 82 18342457097429331196",
                  "19315092 285 16734083684109834472",
                  "19319366 153 17458617930431706459",
                  "19377110 9 18040996233024560186",
                  "20511986 3 17894620431746414255",
                  "21049683 271 18189625006817107989",
                  "21223535 225 14418118605701670855",
                  "21796203 349 17975730426008149347",
                  "22149856 69 18339372893898101483",
                  "22393880 68 18269281166900707846",
                  "24771750 20 17681568248468756021",
                  "2747138 104 18337680809552754563",
                  "335352 9 18408603670339449447",
                  "34797466 226 17917998299694818358",
                  "4093350 32 17203336632182101822",
                  "4325135 7 18113901584877029934",
                  "437795 51 17560519629043241450",
                  "4461854 278 17915194626913483559",
                  "46194498 28 17703519822677453908",
                  "497634 4 17917724469527792753",
                  "5104073 3 18267016168246301400",
                  "5385378 56 9438865871092393821",
                  "552612 73 18131069299224591433",
                  "58260988 393 18408882936753247940",
                  "5912855 24 18265341607800383315",
                  "633830 44 13757773928790976670",
                  "6898599 12 18189899717009779381",
                  "8988823 20 15068339038775759086",
                  "9962374 69 18192713574257267483"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63868, 10, -2 },
                  { 1738, 10, -2 },
                  { 404, 10, -2 },
                  { 14, 10, -1 },
                  { 287, 10, -2 },
                  { 355, 10, -2 },
                  { -18, 10, -2 },
                  { -508, 10, -2 },
                  { -136, 10, -2 },
                  { 342, 10, -2 },
                  { -47, 10, -2 },
                  { -302, 10, -2 },
                  { 0, 10, 0 },
                  { 123, 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 { 1378446, 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 { 3537, 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,
              21,
              42,
              28,
              33,
              29,
              54,
              12,
              56,
              46,
              44,
              48,
              38,
              41,
              47,
              30,
              50,
              40,
              13,
              2,
              32,
              18,
              20,
              8,
              55,
              34,
              9,
              25,
              52,
              10,
              37,
              53,
              24,
              31,
              35,
              26,
              43,
              19,
              7,
              49,
              36,
              11,
              51,
              14,
              45,
              5,
              23,
              16,
              15,
              22,
              17,
              39,
              4,
              27,
              3,
              6
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 1.45",
          "10 0.18",
          "13 -0.18",
          "14 0.27",
          "15 0.36",
          "16 0.36",
          "17 -0.33",
          "18 0.45",
          "2 -0.68",
          "20 -0.15",
          "21 0.28",
          "22 -0.15",
          "23 -0.15",
          "24 -0.01",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "32 0.28",
          "33 0.28",
          "4 -0.65",
          "45 0.36",
          "46 0.27",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.4",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.36",
          "7 -0.85",
          "8 -0.9",
          "9 0.03"
        }
      },
      {
        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 {
          "15",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "5 9 13 17 19 20 rings",
          "6 19 20 22 23 25 26 rings",
          "6 24 27 28 29 30 31 rings",
          "6 7 10 11 12 15 16 rings",
          "6 8 10 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 1
    }
  }
}