PC-Compounds ::= {
  {
    id {
      id cid 76045826
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        3,
        4,
        6,
        15,
        18,
        24,
        14,
        9,
        12,
        14,
        18,
        40,
        18,
        23,
        10,
        14,
        31,
        11,
        32,
        33,
        13,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        16,
        17,
        19,
        41,
        20,
        42,
        21,
        43,
        21,
        44,
        22,
        45,
        46,
        47,
        24,
        25,
        48,
        26,
        27,
        28,
        49,
        29,
        50,
        30,
        51,
        30,
        52,
        53
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 10,
        bottom 14,
        below 31,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -25705, 10, -4 },
              { 26513, 10, -4 },
              { -17438, 10, -4 },
              { -28286, 10, -4 },
              { 6225, 10, -4 },
              { -1974, 10, -3 },
              { 786, 10, -3 },
              { 31129, 10, -4 },
              { -13287, 10, -4 },
              { -16759, 10, -4 },
              { -15508, 10, -4 },
              { -27995, 10, -4 },
              { -19871, 10, -4 },
              { 1366, 10, -4 },
              { -41199, 10, -4 },
              { -52536, 10, -4 },
              { -42123, 10, -4 },
              { 21654, 10, -4 },
              { -64796, 10, -4 },
              { -54382, 10, -4 },
              { -65718, 10, -4 },
              { -78828, 10, -4 },
              { 43168, 10, -4 },
              { 42665, 10, -4 },
              { 55383, 10, -4 },
              { 656, 10, -2 },
              { 57049, 10, -4 },
              { 77483, 10, -4 },
              { 6893, 10, -3 },
              { 79148, 10, -4 },
              { -16471, 10, -4 },
              { -10586, 10, -4 },
              { -27144, 10, -4 },
              { -5137, 10, -4 },
              { -21495, 10, -4 },
              { -37129, 10, -4 },
              { -30776, 10, -4 },
              { -25672, 10, -4 },
              { -10975, 10, -4 },
              { 2438, 10, -4 },
              { -52057, 10, -4 },
              { -33453, 10, -4 },
              { -7356, 10, -3 },
              { -5498, 10, -3 },
              { -84232, 10, -4 },
              { -77451, 10, -4 },
              { -85033, 10, -4 },
              { 50587, 10, -4 },
              { 64614, 10, -4 },
              { 4925, 10, -3 },
              { 85426, 10, -4 },
              { 70233, 10, -4 },
              { 88396, 10, -4 }
            },
            y {
              { 136, 10, -3 },
              { -25588, 10, -4 },
              { -10405, 10, -4 },
              { 10008, 10, -4 },
              { 1439, 10, -3 },
              { 10874, 10, -4 },
              { -7241, 10, -4 },
              { -2561, 10, -4 },
              { 36, 10, -2 },
              { 94, 10, -2 },
              { 24612, 10, -4 },
              { 22633, 10, -4 },
              { 31697, 10, -4 },
              { 4393, 10, -4 },
              { -3535, 10, -4 },
              { 4317, 10, -4 },
              { -15245, 10, -4 },
              { -10199, 10, -4 },
              { 457, 10, -4 },
              { -19105, 10, -4 },
              { -11254, 10, -4 },
              { -15384, 10, -4 },
              { -9282, 10, -4 },
              { -21891, 10, -4 },
              { -3393, 10, -4 },
              { -11519, 10, -4 },
              { 10449, 10, -4 },
              { -5801, 10, -4 },
              { 16169, 10, -4 },
              { 8042, 10, -4 },
              { -687, 10, -3 },
              { 485, 10, -3 },
              { 6707, 10, -4 },
              { 27386, 10, -4 },
              { 28204, 10, -4 },
              { 19533, 10, -4 },
              { 28302, 10, -4 },
              { 40644, 10, -4 },
              { 35234, 10, -4 },
              { -14714, 10, -4 },
              { 1348, 10, -3 },
              { -21548, 10, -4 },
              { 6649, 10, -4 },
              { -28263, 10, -4 },
              { -21732, 10, -4 },
              { -20937, 10, -4 },
              { -6668, 10, -4 },
              { -29014, 10, -4 },
              { -22326, 10, -4 },
              { 16988, 10, -4 },
              { -1212, 10, -3 },
              { 26947, 10, -4 },
              { 12496, 10, -4 }
            },
            z {
              { -1623, 10, -3 },
              { 13748, 10, -4 },
              { -1748, 10, -3 },
              { -27493, 10, -4 },
              { -85, 10, -4 },
              { -3337, 10, -4 },
              { 903, 10, -3 },
              { 2946, 10, -4 },
              { 7944, 10, -4 },
              { 21613, 10, -4 },
              { 22425, 10, -4 },
              { 492, 10, -4 },
              { 9621, 10, -4 },
              { 5104, 10, -4 },
              { -9382, 10, -4 },
              { -11485, 10, -4 },
              { -186, 10, -3 },
              { 7913, 10, -4 },
              { -6066, 10, -4 },
              { 3559, 10, -4 },
              { 1457, 10, -4 },
              { 7245, 10, -4 },
              { 3764, 10, -4 },
              { 9328, 10, -4 },
              { -914, 10, -4 },
              { -5829, 10, -4 },
              { -546, 10, -4 },
              { -10376, 10, -4 },
              { -5094, 10, -4 },
              { -10009, 10, -4 },
              { 7982, 10, -4 },
              { 29454, 10, -4 },
              { 23972, 10, -4 },
              { 24675, 10, -4 },
              { 30884, 10, -4 },
              { 5656, 10, -4 },
              { -8453, 10, -4 },
              { 12164, 10, -4 },
              { 426, 10, -3 },
              { 13295, 10, -4 },
              { -173, 10, -2 },
              { -116, 10, -4 },
              { -7785, 10, -4 },
              { 938, 10, -3 },
              { 153, 10, -4 },
              { 16585, 10, -4 },
              { 959, 10, -3 },
              { 11179, 10, -4 },
              { -6444, 10, -4 },
              { 3283, 10, -4 },
              { -14242, 10, -4 },
              { -4801, 10, -4 },
              { -13556, 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 "04885E0200000001"
              },
              {
                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 { 632167, 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 { 40615, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 9367341540310208766",
                  "10076449 9 18335708277825529747",
                  "10299344 5 16845859000970574214",
                  "10577160 103 16299246772145908181",
                  "10595046 47 18335701594624035586",
                  "10674148 151 15554450695742520582",
                  "11135609 187 18040431075157144913",
                  "11456790 92 9439125411951511247",
                  "12082328 90 18200877280124588468",
                  "12107183 9 9799693697143582370",
                  "12373685 5 15140955193294636864",
                  "12596602 18 18336263457745178094",
                  "12788726 201 18201434736398360315",
                  "13673619 4 16415478246847047018",
                  "13690498 29 17917990547252969120",
                  "13726171 33 16009851842399477645",
                  "13941219 33 12751240294309957540",
                  "14347424 109 10879989156412908614",
                  "14444916 359 16200439065126305279",
                  "14674994 50 17969236697064916067",
                  "14675019 173 14476965596895008258",
                  "14840074 17 17561358483142464167",
                  "14856354 85 18059856194731072519",
                  "150020 25 18114180847576175094",
                  "15003188 100 18113620114833369300",
                  "15021287 119 11743832564832605811",
                  "15064986 266 18041287560761898939",
                  "15142383 8 10735879469999975650",
                  "15361156 5 15769484447948984204",
                  "15461852 350 13840276900456646594",
                  "15537594 2 17060329708893462462",
                  "15721738 202 18202565086060146088",
                  "16994733 274 16515954870910820853",
                  "18335252 98 18040718077957777683",
                  "20105231 36 18273220810983370694",
                  "20554085 129 14418124145476122128",
                  "21033648 29 16081657652079189100",
                  "21049683 271 18261111919670630101",
                  "21120745 212 18201159854123375721",
                  "21150785 3 18113057147335899734",
                  "21403212 168 9943533994232426625",
                  "21639891 77 11963978974059959933",
                  "21859007 373 9943264626526313986",
                  "23559900 14 18336539529505584313",
                  "23569917 315 18260828156104709498",
                  "24180151 214 17967816028750582136",
                  "2838139 119 10159699093246245795",
                  "335352 9 18341041957777715501",
                  "34797466 226 16917347065856325368",
                  "3552219 110 18272100408924681129",
                  "4098825 35 17822283531494613510",
                  "4325135 7 18113337530847890718",
                  "437795 51 18337951302677845432",
                  "439807 62 16271936982909561158",
                  "44317340 157 18271522100568674092",
                  "497634 4 18336263435990864261",
                  "6081469 158 14477240462359589507",
                  "6371009 1 12179842779809449143",
                  "6371380 46 13398630562879646926",
                  "6394761 36 14045747023379488939",
                  "6691757 9 13190345642871671416",
                  "70634741 139 18335420158265302049"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59253, 10, -2 },
                  { 2183, 10, -2 },
                  { 259, 10, -2 },
                  { 174, 10, -2 },
                  { 1798, 10, -2 },
                  { 76, 10, -2 },
                  { -11, 10, -2 },
                  { -595, 10, -2 },
                  { -653, 10, -2 },
                  { -7, 10, -1 },
                  { 125, 10, -2 },
                  { -115, 10, -2 },
                  { 52, 10, -2 },
                  { -97, 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 { 1253264, 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 { 3316, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              220,
              229,
              117,
              230,
              161,
              89,
              194,
              224,
              166,
              154,
              219,
              38,
              136,
              182,
              204,
              131,
              238,
              196,
              143,
              234,
              64,
              78,
              137,
              201,
              160,
              237,
              120,
              66,
              45,
              17,
              61,
              156,
              177,
              217,
              192,
              132,
              202,
              119,
              159,
              81,
              75,
              174,
              139,
              57,
              223,
              144,
              178,
              165,
              104,
              197,
              184,
              227,
              92,
              10,
              221,
              208,
              112,
              226,
              195,
              225,
              53,
              171,
              152,
              135,
              18,
              175,
              203,
              126,
              9,
              62,
              157,
              198,
              118,
              199,
              122,
              105,
              179,
              133,
              147,
              213,
              20,
              163,
              80,
              180,
              173,
              188,
              96,
              48,
              29,
              228,
              50,
              212,
              141,
              185,
              150,
              193,
              164,
              71,
              60,
              130,
              113,
              110,
              79,
              187,
              49,
              34,
              127,
              14,
              134,
              83,
              37,
              190,
              167,
              88,
              65,
              214,
              46,
              42,
              116,
              206,
              209,
              73,
              210,
              155,
              39,
              169,
              151,
              215,
              30,
              72,
              176,
              16,
              168,
              235,
              51,
              35,
              186,
              158,
              138,
              205,
              231,
              218,
              93,
              59,
              211,
              170,
              41,
              114,
              115,
              33,
              101,
              153,
              146,
              52,
              162,
              74,
              232,
              47,
              82,
              43,
              128,
              95,
              90,
              68,
              22,
              207,
              26,
              67,
              106,
              172,
              140,
              7,
              100,
              148,
              124,
              84,
              145,
              3,
              111,
              2,
              4,
              15,
              233,
              44,
              6,
              91,
              125,
              40,
              77,
              21,
              149,
              98,
              58,
              31,
              12,
              123,
              36,
              121,
              23,
              5,
              54,
              222,
              216,
              181,
              109,
              94,
              24,
              107,
              129,
              87,
              69,
              108,
              76,
              86,
              27,
              13,
              103,
              142,
              32,
              85,
              25,
              102,
              200,
              8,
              55,
              28,
              189,
              99,
              97,
              70,
              236,
              19,
              63,
              191,
              56,
              183,
              11
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 1.45",
          "12 0.36",
          "14 0.57",
          "15 -0.01",
          "16 -0.15",
          "17 -0.15",
          "18 0.44",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 -0.14",
          "22 0.14",
          "23 0.17",
          "24 -0.11",
          "25 0.05",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 -0.15",
          "4 -0.65",
          "40 0.37",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.85",
          "7 -0.49",
          "8 -0.57",
          "9 0.42"
        }
      },
      {
        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 { 72, 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 {
          "8",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "5 2 8 18 23 24 rings",
          "6 15 16 17 19 20 21 rings",
          "6 25 26 27 28 29 30 rings",
          "6 6 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}