PC-Compounds ::= {
  {
    id {
      id cid 49835975
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        31
      },
      aid2 {
        32,
        32,
        32,
        14,
        19,
        9,
        19,
        40,
        14,
        25,
        55,
        9,
        10,
        12,
        33,
        14,
        34,
        15,
        35,
        36,
        13,
        16,
        17,
        18,
        37,
        38,
        39,
        21,
        22,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        20,
        23,
        24,
        23,
        53,
        24,
        54,
        56,
        57,
        26,
        58,
        59,
        27,
        28,
        30,
        60,
        31,
        61,
        30,
        31,
        32,
        62,
        63
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 12,
        bottom 10,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 8,
        bottom 14,
        below 34,
        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,
          63
        },
        conformers {
          {
            x {
              { 63858, 10, -4 },
              { 7774, 10, -3 },
              { 76713, 10, -4 },
              { 4024, 10, -4 },
              { -24651, 10, -4 },
              { -14494, 10, -4 },
              { 18579, 10, -4 },
              { 4726, 10, -4 },
              { -2035, 10, -4 },
              { 8937, 10, -4 },
              { -72586, 10, -4 },
              { -4447, 10, -4 },
              { -60253, 10, -4 },
              { 7005, 10, -4 },
              { 15918, 10, -4 },
              { -79681, 10, -4 },
              { -70385, 10, -4 },
              { -8283, 10, -3 },
              { -24911, 10, -4 },
              { -37193, 10, -4 },
              { -61118, 10, -4 },
              { -47858, 10, -4 },
              { -49589, 10, -4 },
              { -36329, 10, -4 },
              { 28654, 10, -4 },
              { 39135, 10, -4 },
              { 4889, 10, -3 },
              { 39112, 10, -4 },
              { 58604, 10, -4 },
              { 58625, 10, -4 },
              { 48847, 10, -4 },
              { 68994, 10, -4 },
              { 13834, 10, -4 },
              { -4146, 10, -4 },
              { 267, 10, -4 },
              { 15794, 10, -4 },
              { -13118, 10, -4 },
              { 905, 10, -4 },
              { -8111, 10, -4 },
              { -15583, 10, -4 },
              { 9067, 10, -4 },
              { 19754, 10, -4 },
              { 24376, 10, -4 },
              { -72941, 10, -4 },
              { -82933, 10, -4 },
              { -88589, 10, -4 },
              { -66029, 10, -4 },
              { -63827, 10, -4 },
              { -79882, 10, -4 },
              { -86167, 10, -4 },
              { -7839, 10, -3 },
              { -91776, 10, -4 },
              { -7064, 10, -3 },
              { -46612, 10, -4 },
              { 2009, 10, -3 },
              { -50472, 10, -4 },
              { -26855, 10, -4 },
              { 33269, 10, -4 },
              { 23802, 10, -4 },
              { 49, 10, -1 },
              { 31558, 10, -4 },
              { 6613, 10, -3 },
              { 48744, 10, -4 }
            },
            y {
              { 28593, 10, -4 },
              { 1187, 10, -3 },
              { 24588, 10, -4 },
              { -2473, 10, -4 },
              { -23473, 10, -4 },
              { -11567, 10, -4 },
              { -20051, 10, -4 },
              { -19313, 10, -4 },
              { -18809, 10, -4 },
              { -5302, 10, -4 },
              { 17355, 10, -4 },
              { -26366, 10, -4 },
              { 9103, 10, -4 },
              { -12651, 10, -4 },
              { -5504, 10, -4 },
              { 19489, 10, -4 },
              { 3171, 10, -3 },
              { 10515, 10, -4 },
              { -14558, 10, -4 },
              { -6338, 10, -4 },
              { -3853, 10, -4 },
              { 14339, 10, -4 },
              { -11573, 10, -4 },
              { 662, 10, -3 },
              { -16574, 10, -4 },
              { -7481, 10, -4 },
              { -1261, 10, -3 },
              { 6093, 10, -4 },
              { 9408, 10, -4 },
              { -4166, 10, -4 },
              { 14538, 10, -4 },
              { 18441, 10, -4 },
              { -25389, 10, -4 },
              { -29091, 10, -4 },
              { 135, 10, -3 },
              { -749, 10, -4 },
              { -20197, 10, -4 },
              { -28717, 10, -4 },
              { -35858, 10, -4 },
              { -4213, 10, -4 },
              { -8363, 10, -4 },
              { 4474, 10, -4 },
              { -1245, 10, -3 },
              { 24353, 10, -4 },
              { 10017, 10, -4 },
              { 25791, 10, -4 },
              { 31341, 10, -4 },
              { 37694, 10, -4 },
              { 37137, 10, -4 },
              { 81, 10, -3 },
              { 882, 10, -3 },
              { 16705, 10, -4 },
              { -8181, 10, -4 },
              { 24366, 10, -4 },
              { -28497, 10, -4 },
              { -21661, 10, -4 },
              { 1121, 10, -3 },
              { -25886, 10, -4 },
              { -11965, 10, -4 },
              { -23168, 10, -4 },
              { 10227, 10, -4 },
              { -8358, 10, -4 },
              { 25101, 10, -4 }
            },
            z {
              { -10593, 10, -4 },
              { -11197, 10, -4 },
              { 6409, 10, -4 },
              { 13596, 10, -4 },
              { 13772, 10, -4 },
              { -3345, 10, -4 },
              { 9344, 10, -4 },
              { -17205, 10, -4 },
              { -329, 10, -3 },
              { -22168, 10, -4 },
              { -521, 10, -4 },
              { -27283, 10, -4 },
              { 992, 10, -4 },
              { 7381, 10, -4 },
              { -35706, 10, -4 },
              { 13208, 10, -4 },
              { -6347, 10, -4 },
              { -10097, 10, -4 },
              { 5327, 10, -4 },
              { 3827, 10, -4 },
              { 6087, 10, -4 },
              { -2685, 10, -4 },
              { 7505, 10, -4 },
              { -1267, 10, -4 },
              { 19104, 10, -4 },
              { 13368, 10, -4 },
              { 4819, 10, -4 },
              { 16579, 10, -4 },
              { 2695, 10, -4 },
              { -516, 10, -4 },
              { 11244, 10, -4 },
              { -3036, 10, -4 },
              { -16451, 10, -4 },
              { -49, 10, -4 },
              { -22921, 10, -4 },
              { -14928, 10, -4 },
              { -29865, 10, -4 },
              { -36536, 10, -4 },
              { -23221, 10, -4 },
              { -10226, 10, -4 },
              { -4374, 10, -3 },
              { -38077, 10, -4 },
              { -3567, 10, -3 },
              { 20358, 10, -4 },
              { 17651, 10, -4 },
              { 12157, 10, -4 },
              { -164, 10, -2 },
              { 84, 10, -4 },
              { -7168, 10, -4 },
              { -6265, 10, -4 },
              { -19977, 10, -4 },
              { -11444, 10, -4 },
              { 9021, 10, -4 },
              { -6623, 10, -4 },
              { 3916, 10, -4 },
              { 1145, 10, -3 },
              { -393, 10, -3 },
              { 22584, 10, -4 },
              { 27787, 10, -4 },
              { 2241, 10, -4 },
              { 23209, 10, -4 },
              { -716, 10, -3 },
              { 13794, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "02F86FC700000001"
              },
              {
                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 { 785309, 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 { 45672, 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 17749108864456813849",
                  "10670039 82 17275112708272411696",
                  "10693767 8 13038918690039455836",
                  "10883706 17 11311759705164000420",
                  "10906281 52 18201727206834142755",
                  "11297750 10 16809246183042479874",
                  "11386260 185 15841543120134786328",
                  "11399510 152 13769021967699345972",
                  "11621639 208 17552645746719734829",
                  "11991303 11 17346308353982725031",
                  "12539765 74 18341051809652535679",
                  "12838863 1 14117252612069503484",
                  "13782708 43 8141790704398485033",
                  "13911987 19 17561366184224592755",
                  "14251757 52 18333167262960714952",
                  "14931854 50 14836404714190451379",
                  "14951699 99 18186801365934604005",
                  "15183329 4 16128658548076403336",
                  "15188451 53 9151178657974443842",
                  "15461852 350 18343578569509910487",
                  "15510800 12 7853581252848086936",
                  "15840311 113 18113620053701429255",
                  "17852330 162 14619648207820012928",
                  "17980427 23 18259700116939454767",
                  "2026 5 10519715478930515917",
                  "20642791 268 17530966912230447750",
                  "20721686 146 18408603638919184301",
                  "20771845 171 17988642935086416078",
                  "21033648 29 18341599451988515250",
                  "21344244 181 12966836966421422501",
                  "21344244 246 14620526588487280900",
                  "21344244 78 15936701371941527903",
                  "21521239 73 13398628351150843846",
                  "21585482 111 18040993999341613612",
                  "22149856 69 13623804965122492713",
                  "23559900 14 18118704123404102039",
                  "23576562 1 17844234336683444405",
                  "24771293 8 17168145684719976926",
                  "2747138 104 13190332449053287624",
                  "3418910 222 18202006513306816241",
                  "392239 28 14707485949600256578",
                  "394071 54 16660363705773687638",
                  "4058900 60 17846505781783316147",
                  "406291 66 10087649195415288912",
                  "4073 2 17894914035969453411",
                  "4112364 45 17676780845929077245",
                  "4169191 19 18336261263602802833",
                  "42767 46 13110962007210660676",
                  "504579 68 14045739288892202667",
                  "504843 32 18059852913281723519",
                  "5104073 3 15503245357141902627",
                  "5718773 13 10447930568128408784",
                  "57527293 21 17313370258812418314",
                  "58260988 393 13984928620664234462",
                  "59755656 215 15554445176281725011",
                  "6328613 192 18335420166744499689",
                  "9689198 14 18336270110913075130"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61502, 10, -2 },
                  { 2425, 10, -2 },
                  { 299, 10, -2 },
                  { 221, 10, -2 },
                  { 955, 10, -2 },
                  { 72, 10, -2 },
                  { 166, 10, -2 },
                  { 2526, 10, -2 },
                  { -4, 10, -2 },
                  { -57, 10, -2 },
                  { 81, 10, -2 },
                  { -162, 10, -2 },
                  { -12, 10, -1 },
                  { 6, 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 { 1282627, 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 { 3521, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              149,
              196,
              199,
              153,
              98,
              71,
              171,
              8,
              36,
              126,
              32,
              206,
              48,
              46,
              128,
              77,
              44,
              125,
              52,
              101,
              142,
              169,
              168,
              141,
              180,
              9,
              19,
              102,
              220,
              218,
              49,
              187,
              223,
              2,
              13,
              74,
              108,
              162,
              175,
              59,
              159,
              42,
              178,
              95,
              181,
              137,
              66,
              83,
              11,
              20,
              215,
              216,
              209,
              200,
              197,
              6,
              136,
              18,
              193,
              84,
              124,
              119,
              177,
              97,
              67,
              205,
              110,
              109,
              117,
              79,
              73,
              166,
              154,
              23,
              133,
              222,
              150,
              68,
              186,
              60,
              160,
              26,
              75,
              203,
              120,
              195,
              7,
              118,
              212,
              179,
              94,
              96,
              157,
              90,
              4,
              55,
              29,
              87,
              182,
              45,
              88,
              132,
              70,
              53,
              155,
              5,
              138,
              65,
              50,
              82,
              190,
              211,
              173,
              201,
              221,
              161,
              21,
              100,
              27,
              148,
              191,
              41,
              135,
              185,
              183,
              62,
              104,
              214,
              35,
              114,
              194,
              80,
              167,
              64,
              129,
              105,
              43,
              99,
              198,
              89,
              38,
              39,
              116,
              58,
              170,
              163,
              85,
              213,
              164,
              176,
              106,
              111,
              93,
              72,
              165,
              14,
              10,
              31,
              91,
              139,
              56,
              12,
              63,
              158,
              61,
              92,
              146,
              151,
              184,
              131,
              130,
              123,
              81,
              210,
              115,
              204,
              28,
              112,
              143,
              25,
              107,
              16,
              202,
              40,
              207,
              34,
              208,
              174,
              86,
              37,
              69,
              121,
              103,
              47,
              24,
              127,
              188,
              122,
              152,
              76,
              156,
              134,
              147,
              144,
              172,
              219,
              17,
              78,
              3,
              57,
              33,
              51,
              54,
              15,
              192,
              30,
              113,
              140,
              145,
              217,
              189,
              22
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.34",
          "11 0.14",
          "13 -0.14",
          "14 0.57",
          "19 0.54",
          "2 -0.34",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.44",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.14",
          "3 -0.34",
          "30 -0.15",
          "31 -0.15",
          "32 1.16",
          "4 -0.57",
          "40 0.37",
          "5 -0.57",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "56 0.15",
          "57 0.15",
          "6 -0.73",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 -0.73",
          "9 0.36"
        }
      },
      {
        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 {
          "9",
          "1 12 hydrophobe",
          "1 15 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "4 11 16 17 18 hydrophobe",
          "6 13 20 21 22 23 24 rings",
          "6 26 27 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}