PC-Compounds ::= {
  {
    id {
      id cid 55660545
    },
    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
      },
      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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        17,
        25,
        14,
        15,
        21,
        31,
        22,
        32,
        26,
        33,
        11,
        15,
        42,
        14,
        17,
        43,
        17,
        20,
        11,
        12,
        13,
        34,
        14,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        16,
        18,
        19,
        22,
        44,
        21,
        45,
        23,
        25,
        24,
        24,
        26,
        27,
        46,
        47,
        28,
        29,
        48,
        30,
        49,
        30,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 7,
        top 10,
        bottom 14,
        below 35,
        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,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 33554, 10, -4 },
              { 1548, 10, -4 },
              { -25104, 10, -4 },
              { -58016, 10, -4 },
              { -68096, 10, -4 },
              { 66851, 10, -4 },
              { -23338, 10, -4 },
              { 1064, 10, -3 },
              { 29269, 10, -4 },
              { -11683, 10, -4 },
              { -11935, 10, -4 },
              { -24144, 10, -4 },
              { -10248, 10, -4 },
              { 725, 10, -4 },
              { -29046, 10, -4 },
              { -40915, 10, -4 },
              { 23753, 10, -4 },
              { -49036, 10, -4 },
              { -43935, 10, -4 },
              { 42211, 10, -4 },
              { -55075, 10, -4 },
              { -60175, 10, -4 },
              { 50749, 10, -4 },
              { -63195, 10, -4 },
              { 46325, 10, -4 },
              { 62797, 10, -4 },
              { 46859, 10, -4 },
              { 70958, 10, -4 },
              { 5502, 10, -3 },
              { 6707, 10, -3 },
              { -49287, 10, -4 },
              { -64423, 10, -4 },
              { 79322, 10, -4 },
              { -2932, 10, -4 },
              { -12567, 10, -4 },
              { -33267, 10, -4 },
              { -25241, 10, -4 },
              { -23407, 10, -4 },
              { -18625, 10, -4 },
              { -9926, 10, -4 },
              { -968, 10, -4 },
              { -26409, 10, -4 },
              { 8619, 10, -4 },
              { -46682, 10, -4 },
              { -37287, 10, -4 },
              { -71875, 10, -4 },
              { 55857, 10, -4 },
              { 37507, 10, -4 },
              { 80444, 10, -4 },
              { 51995, 10, -4 },
              { 73416, 10, -4 },
              { -53132, 10, -4 },
              { -39158, 10, -4 },
              { -49397, 10, -4 },
              { -71746, 10, -4 },
              { -65042, 10, -4 },
              { -54621, 10, -4 },
              { 79076, 10, -4 },
              { 87668, 10, -4 },
              { 8096, 10, -3 }
            },
            y {
              { 14036, 10, -4 },
              { 5883, 10, -4 },
              { 52, 10, -4 },
              { -36033, 10, -4 },
              { 2642, 10, -4 },
              { 7793, 10, -4 },
              { 12939, 10, -4 },
              { 1481, 10, -3 },
              { 1512, 10, -4 },
              { 34887, 10, -4 },
              { 20688, 10, -4 },
              { 42822, 10, -4 },
              { 34889, 10, -4 },
              { 12749, 10, -4 },
              { 3124, 10, -4 },
              { -3783, 10, -4 },
              { 949, 10, -3 },
              { 2757, 10, -4 },
              { -16817, 10, -4 },
              { -1277, 10, -4 },
              { -2331, 10, -3 },
              { -3737, 10, -4 },
              { -9797, 10, -4 },
              { -1677, 10, -3 },
              { 4606, 10, -4 },
              { -5053, 10, -4 },
              { -22985, 10, -4 },
              { -13498, 10, -4 },
              { -31431, 10, -4 },
              { -26687, 10, -4 },
              { -42123, 10, -4 },
              { 15952, 10, -4 },
              { 11668, 10, -4 },
              { 40133, 10, -4 },
              { 21648, 10, -4 },
              { 3852, 10, -3 },
              { 43043, 10, -4 },
              { 53184, 10, -4 },
              { 29867, 10, -4 },
              { 45174, 10, -4 },
              { 30041, 10, -4 },
              { 14006, 10, -4 },
              { 20858, 10, -4 },
              { 13009, 10, -4 },
              { -21506, 10, -4 },
              { -21832, 10, -4 },
              { 3887, 10, -4 },
              { -26866, 10, -4 },
              { -10558, 10, -4 },
              { -41701, 10, -4 },
              { -33275, 10, -4 },
              { -52194, 10, -4 },
              { -4329, 10, -3 },
              { -36794, 10, -4 },
              { 19438, 10, -4 },
              { 22753, 10, -4 },
              { 16264, 10, -4 },
              { 11222, 10, -4 },
              { 5987, 10, -4 },
              { 22158, 10, -4 }
            },
            z {
              { -25189, 10, -4 },
              { 7972, 10, -4 },
              { -20537, 10, -4 },
              { -6119, 10, -4 },
              { 19986, 10, -4 },
              { 3889, 10, -4 },
              { -1335, 10, -4 },
              { -1173, 10, -3 },
              { -2985, 10, -4 },
              { 526, 10, -4 },
              { -5533, 10, -4 },
              { -3527, 10, -4 },
              { 15782, 10, -4 },
              { -2174, 10, -4 },
              { -9317, 10, -4 },
              { -3652, 10, -4 },
              { -11857, 10, -4 },
              { 5615, 10, -4 },
              { -7595, 10, -4 },
              { -6925, 10, -4 },
              { -2274, 10, -4 },
              { 10936, 10, -4 },
              { 839, 10, -4 },
              { 6991, 10, -4 },
              { -18702, 10, -4 },
              { 6021, 10, -4 },
              { 3182, 10, -4 },
              { 13548, 10, -4 },
              { 10708, 10, -4 },
              { 15891, 10, -4 },
              { -15621, 10, -4 },
              { 23579, 10, -4 },
              { 9608, 10, -4 },
              { -3537, 10, -4 },
              { -16456, 10, -4 },
              { 739, 10, -4 },
              { -14421, 10, -4 },
              { -55, 10, -4 },
              { 20716, 10, -4 },
              { 19556, 10, -4 },
              { 18953, 10, -4 },
              { 827, 10, -3 },
              { -19652, 10, -4 },
              { 8195, 10, -4 },
              { -14772, 10, -4 },
              { 1114, 10, -3 },
              { -23762, 10, -4 },
              { -789, 10, -4 },
              { 17902, 10, -4 },
              { 12531, 10, -4 },
              { 2175, 10, -3 },
              { -17541, 10, -4 },
              { -11619, 10, -4 },
              { -25191, 10, -4 },
              { 30937, 10, -4 },
              { 15015, 10, -4 },
              { 28461, 10, -4 },
              { 2055, 10, -3 },
              { 5359, 10, -4 },
              { 692, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "0351500100000005"
              },
              {
                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 { 112587, 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 { 55823, 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 {
                  "10622 236 18114455678523419286",
                  "10670039 82 10737273654311008470",
                  "10939801 23 18341046441301566270",
                  "12107183 9 18270978907665378617",
                  "12166972 35 17894631461581224188",
                  "13533116 47 18186806889885331324",
                  "13782708 43 16587743135669623406",
                  "14347332 77 18187647976887331388",
                  "14394314 77 18412827997179496145",
                  "15064981 113 12468631682699004538",
                  "15183329 4 17821732762290619702",
                  "15320294 125 18410016499077244255",
                  "15326921 28 17983588399347101889",
                  "15728490 51 18338792421068929734",
                  "16114785 44 15553600678791505705",
                  "17780758 139 18131634500299407819",
                  "19246450 95 18270132202249972969",
                  "19377110 9 18411989044454761620",
                  "23522609 53 18046942439390324149",
                  "2748736 6 10663818555245738550",
                  "2838139 119 9295291659437497471",
                  "3383291 50 17530688705786828986",
                  "3504750 166 18265046942562335942",
                  "3886686 26 17547857352305608182",
                  "4144715 1 17840585904321873176",
                  "4169191 19 12391515282394986443",
                  "4258327 124 11455877062588321409",
                  "439807 62 18186519934382801039",
                  "4409770 3 18263643975466079477",
                  "44880568 143 14634586077499095910",
                  "5104073 3 17988365978778829705",
                  "513202 73 17822298955508644421",
                  "6328613 192 10519980478828806258",
                  "7970288 3 18409443721806392487",
                  "9555976 147 18198341746187501192",
                  "96874 4 18261384559788998762"
                }
              },
              {
                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 },
                  { 2281, 10, -2 },
                  { 458, 10, -2 },
                  { 196, 10, -2 },
                  { 1264, 10, -2 },
                  { 41, 10, -2 },
                  { 18, 10, -2 },
                  { 1607, 10, -2 },
                  { -1061, 10, -2 },
                  { -456, 10, -2 },
                  { 7, 10, -2 },
                  { -27, 10, -2 },
                  { -29, 10, -2 },
                  { -464, 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 { 1344892, 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 { 3626, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              134,
              70,
              177,
              36,
              170,
              179,
              104,
              161,
              129,
              122,
              101,
              30,
              172,
              111,
              180,
              185,
              126,
              33,
              60,
              72,
              181,
              16,
              82,
              77,
              78,
              183,
              99,
              147,
              142,
              130,
              114,
              178,
              12,
              163,
              41,
              146,
              166,
              20,
              86,
              56,
              23,
              95,
              175,
              51,
              125,
              118,
              105,
              24,
              42,
              57,
              140,
              58,
              84,
              131,
              128,
              155,
              13,
              38,
              65,
              116,
              45,
              21,
              115,
              85,
              164,
              113,
              151,
              89,
              159,
              88,
              154,
              14,
              3,
              158,
              153,
              90,
              63,
              48,
              157,
              149,
              62,
              37,
              167,
              138,
              28,
              49,
              83,
              69,
              152,
              135,
              27,
              96,
              54,
              67,
              26,
              100,
              160,
              165,
              55,
              103,
              59,
              76,
              91,
              8,
              71,
              40,
              64,
              81,
              187,
              150,
              168,
              61,
              50,
              148,
              144,
              11,
              92,
              35,
              68,
              31,
              184,
              156,
              2,
              174,
              47,
              102,
              182,
              139,
              46,
              4,
              1,
              17,
              32,
              117,
              136,
              7,
              39,
              25,
              94,
              97,
              109,
              112,
              52,
              145,
              44,
              18,
              127,
              79,
              133,
              108,
              6,
              15,
              9,
              120,
              80,
              66,
              75,
              93,
              107,
              162,
              110,
              176,
              74,
              87,
              34,
              124,
              22,
              137,
              119,
              186,
              10,
              29,
              106,
              141,
              121,
              53,
              169,
              171,
              123,
              173,
              43,
              73,
              132,
              98,
              19,
              143
            }
          }
        }
      }
    },
    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 -0.08",
          "11 0.36",
          "14 0.57",
          "15 0.54",
          "16 0.09",
          "17 0.44",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.17",
          "21 0.08",
          "22 0.08",
          "23 0.05",
          "24 -0.15",
          "25 -0.11",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "4 -0.36",
          "42 0.37",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "6 -0.36",
          "7 -0.73",
          "8 -0.49",
          "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 { 11, 10, 0 }
      },
      {
        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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "3 10 12 13 hydrophobe",
          "5 1 9 17 20 25 rings",
          "6 16 18 19 21 22 24 rings",
          "6 23 26 27 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 10
    }
  }
}