PC-Compounds ::= {
  {
    id {
      id cid 10138259
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        29,
        29,
        30,
        30,
        31,
        32
      },
      aid2 {
        31,
        14,
        15,
        13,
        48,
        21,
        28,
        10,
        11,
        12,
        16,
        21,
        46,
        19,
        20,
        47,
        27,
        28,
        56,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        16,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        18,
        20,
        21,
        19,
        25,
        22,
        26,
        23,
        49,
        24,
        28,
        27,
        29,
        50,
        51,
        52,
        53,
        54,
        55,
        30,
        31,
        57,
        32,
        58,
        32,
        59
      },
      order {
        single,
        single,
        single,
        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,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 3,
        top 16,
        bottom 10,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 22,
        ltop 19,
        lbottom 49,
        right 23,
        rtop 24,
        rbottom 28,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 78356, 10, -4 },
              { -80509, 10, -4 },
              { -34299, 10, -4 },
              { -31337, 10, -4 },
              { 25376, 10, -4 },
              { -55465, 10, -4 },
              { -23007, 10, -4 },
              { 9686, 10, -4 },
              { 4847, 10, -3 },
              { -45933, 10, -4 },
              { -58532, 10, -4 },
              { -67834, 10, -4 },
              { -42721, 10, -4 },
              { -6858, 10, -3 },
              { -7767, 10, -3 },
              { -35814, 10, -4 },
              { -8095, 10, -4 },
              { 2556, 10, -4 },
              { 13145, 10, -4 },
              { -3409, 10, -4 },
              { -21436, 10, -4 },
              { 26599, 10, -4 },
              { 36849, 10, -4 },
              { 50783, 10, -4 },
              { 2087, 10, -4 },
              { -10024, 10, -4 },
              { 57393, 10, -4 },
              { 3553, 10, -3 },
              { 57653, 10, -4 },
              { 70908, 10, -4 },
              { 71357, 10, -4 },
              { 77919, 10, -4 },
              { -36674, 10, -4 },
              { -49882, 10, -4 },
              { -49414, 10, -4 },
              { -62721, 10, -4 },
              { -72418, 10, -4 },
              { -66142, 10, -4 },
              { -51713, 10, -4 },
              { -71324, 10, -4 },
              { -64415, 10, -4 },
              { -73827, 10, -4 },
              { -87116, 10, -4 },
              { -42195, 10, -4 },
              { -33771, 10, -4 },
              { -14864, 10, -4 },
              { 15681, 10, -4 },
              { -32668, 10, -4 },
              { 2825, 10, -3 },
              { 9911, 10, -4 },
              { 3776, 10, -4 },
              { -7417, 10, -4 },
              { -15163, 10, -4 },
              { -17404, 10, -4 },
              { -2846, 10, -4 },
              { 51191, 10, -4 },
              { 52709, 10, -4 },
              { 75948, 10, -4 },
              { 88572, 10, -4 }
            },
            y {
              { 948, 10, -4 },
              { 11098, 10, -4 },
              { -32909, 10, -4 },
              { 9979, 10, -4 },
              { -12, 10, -2 },
              { -2368, 10, -4 },
              { -11188, 10, -4 },
              { 20055, 10, -4 },
              { -5217, 10, -4 },
              { -12462, 10, -4 },
              { 7158, 10, -4 },
              { -8675, 10, -4 },
              { -22808, 10, -4 },
              { 17515, 10, -4 },
              { 2051, 10, -4 },
              { -17247, 10, -4 },
              { 6852, 10, -4 },
              { -591, 10, -4 },
              { 7852, 10, -4 },
              { 19584, 10, -4 },
              { 2394, 10, -4 },
              { 6341, 10, -4 },
              { 2176, 10, -4 },
              { 341, 10, -4 },
              { -14768, 10, -4 },
              { 31477, 10, -4 },
              { -4156, 10, -4 },
              { -1494, 10, -4 },
              { 214, 10, -3 },
              { -6998, 10, -4 },
              { -677, 10, -4 },
              { -5201, 10, -4 },
              { -7774, 10, -4 },
              { -17804, 10, -4 },
              { 12311, 10, -4 },
              { 1894, 10, -4 },
              { -14732, 10, -4 },
              { -15029, 10, -4 },
              { -28241, 10, -4 },
              { 24263, 10, -4 },
              { 23631, 10, -4 },
              { 7654, 10, -4 },
              { -2588, 10, -4 },
              { -9952, 10, -4 },
              { -25388, 10, -4 },
              { -17077, 10, -4 },
              { 28188, 10, -4 },
              { -39572, 10, -4 },
              { 8844, 10, -4 },
              { -16945, 10, -4 },
              { -21413, 10, -4 },
              { -17305, 10, -4 },
              { 28944, 10, -4 },
              { 35493, 10, -4 },
              { 39438, 10, -4 },
              { -8302, 10, -4 },
              { 562, 10, -3 },
              { -1048, 10, -3 },
              { -7316, 10, -4 }
            },
            z {
              { -26796, 10, -4 },
              { -6922, 10, -4 },
              { -4967, 10, -4 },
              { 6479, 10, -4 },
              { 21597, 10, -4 },
              { -565, 10, -3 },
              { 10234, 10, -4 },
              { 2485, 10, -4 },
              { 18675, 10, -4 },
              { -10219, 10, -4 },
              { -1641, 10, -3 },
              { -833, 10, -4 },
              { 628, 10, -4 },
              { -11444, 10, -4 },
              { 3757, 10, -4 },
              { 13097, 10, -4 },
              { 4123, 10, -4 },
              { -1525, 10, -4 },
              { -2326, 10, -4 },
              { 65, 10, -2 },
              { 7011, 10, -4 },
              { -7063, 10, -4 },
              { 395, 10, -4 },
              { -352, 10, -3 },
              { -5689, 10, -4 },
              { 1222, 10, -3 },
              { 7948, 10, -4 },
              { 14894, 10, -4 },
              { -15375, 10, -4 },
              { 8059, 10, -4 },
              { -15486, 10, -4 },
              { -3881, 10, -4 },
              { -13761, 10, -4 },
              { -18982, 10, -4 },
              { -19636, 10, -4 },
              { -25084, 10, -4 },
              { -8756, 10, -4 },
              { 7897, 10, -4 },
              { 3654, 10, -4 },
              { -19615, 10, -4 },
              { -3347, 10, -4 },
              { 12371, 10, -4 },
              { 6775, 10, -4 },
              { 1819, 10, -3 },
              { 20143, 10, -4 },
              { 11473, 10, -4 },
              { 3053, 10, -4 },
              { 1927, 10, -4 },
              { -17515, 10, -4 },
              { -13049, 10, -4 },
              { 2842, 10, -4 },
              { -10483, 10, -4 },
              { 2155, 10, -3 },
              { 5203, 10, -4 },
              { 14466, 10, -4 },
              { 27934, 10, -4 },
              { -24376, 10, -4 },
              { 17001, 10, -4 },
              { -4248, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "009AB29300000004"
              },
              {
                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 { 763173, 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 { 71139, 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 9727630605162302884",
                  "10299344 5 17458060465155866863",
                  "10369192 42 13984660348184954491",
                  "10883706 142 12973602257604845672",
                  "11135926 11 18060139813228662695",
                  "11672396 167 18267869381730209878",
                  "11724838 91 12751235917822555528",
                  "11796584 16 18186802508285622586",
                  "12082328 90 16877947156931968763",
                  "12236239 1 18041002839332997112",
                  "12539747 91 17561074796590126608",
                  "12788726 201 18335412418597189249",
                  "13617811 41 18412832369978540460",
                  "13673619 4 17418380190622433000",
                  "13782708 43 17346606270616145694",
                  "14117953 113 18202281403512332797",
                  "14251764 18 17603301562008022935",
                  "14294032 229 18193843643865516249",
                  "14856354 85 17894910759289116615",
                  "14930077 153 16877942720262589885",
                  "15183329 4 17240753000090676455",
                  "15276724 80 16588014689224382471",
                  "15301273 46 17561365080238259752",
                  "15419008 47 17703502229669269497",
                  "15439362 3 17025453355238711964",
                  "16087824 20 18269274574606911161",
                  "16992727 255 17968656013138723221",
                  "21150785 3 17385724690254569916",
                  "21424621 283 12901534720247934588",
                  "23559900 14 18199179762614724129",
                  "23576562 1 18115869779863725077",
                  "249057 3 18410008854088172157",
                  "25019877 29 11818994063300505689",
                  "3004659 81 18333730251473850576",
                  "3009799 131 18342454842086119641",
                  "335352 9 18411416229098059575",
                  "4073 2 15430045378279408656",
                  "4098825 35 16587745356320586033",
                  "4149490 64 15213016038543920568",
                  "4339292 15 17846504682793174798",
                  "437815 12 17489586779043746800",
                  "504579 68 18187372021697593228",
                  "5265222 85 18040999595825904903",
                  "5758199 1 11891328734506197309",
                  "58902169 19 17603307064109127598",
                  "59755656 215 18272650121329680535",
                  "59755656 520 16805320007845252235",
                  "6081469 158 16415478242736793081",
                  "6328613 192 17167861967490470605",
                  "7226269 152 18409442575698594217",
                  "9689198 14 14634863124817638999"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60787, 10, -2 },
                  { 2385, 10, -2 },
                  { 216, 10, -2 },
                  { 165, 10, -2 },
                  { 168, 10, -2 },
                  { 7, 10, -2 },
                  { -2, 10, -1 },
                  { -227, 10, -2 },
                  { -921, 10, -2 },
                  { -364, 10, -2 },
                  { 35, 10, -2 },
                  { 208, 10, -2 },
                  { 8, 10, -2 },
                  { 21, 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 { 1316083, 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 { 3363, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              55,
              81,
              88,
              94,
              3,
              33,
              60,
              77,
              70,
              86,
              29,
              20,
              75,
              83,
              67,
              65,
              57,
              24,
              95,
              22,
              93,
              7,
              62,
              85,
              58,
              37,
              89,
              21,
              36,
              15,
              34,
              79,
              96,
              90,
              73,
              87,
              40,
              91,
              78,
              66,
              69,
              68,
              84,
              56,
              31,
              1,
              16,
              35,
              64,
              38,
              2,
              47,
              92,
              44,
              61,
              28,
              72,
              49,
              76,
              71,
              19,
              54,
              74,
              30,
              97,
              39,
              80,
              42,
              52,
              14,
              53,
              11,
              8,
              50,
              17,
              10,
              41,
              46,
              27,
              51,
              43,
              13,
              63,
              45,
              23,
              26,
              6,
              82,
              12,
              9,
              59,
              32,
              25,
              5,
              18,
              48
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.3",
          "17 -0.09",
          "18 -0.18",
          "19 -0.2",
          "2 -0.56",
          "20 -0.33",
          "21 0.72",
          "22 -0.11",
          "23 -0.01",
          "24 0.03",
          "25 0.18",
          "26 0.18",
          "27 0.12",
          "28 0.62",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 0.19",
          "32 -0.15",
          "4 -0.57",
          "46 0.37",
          "47 0.27",
          "48 0.4",
          "49 0.15",
          "5 -0.57",
          "56 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.81",
          "7 -0.73",
          "8 0.03",
          "9 -0.55"
        }
      },
      {
        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 { 84, 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 {
          "14",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "5 8 17 18 19 20 rings",
          "5 9 23 24 27 28 rings",
          "6 2 6 11 12 14 15 rings",
          "6 24 27 29 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}