PC-Compounds ::= {
  {
    id {
      id cid 71210820
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        o,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29
      },
      aid2 {
        26,
        28,
        8,
        19,
        11,
        21,
        12,
        51,
        10,
        14,
        44,
        8,
        10,
        16,
        30,
        9,
        31,
        13,
        32,
        33,
        34,
        35,
        12,
        15,
        36,
        14,
        37,
        18,
        38,
        39,
        40,
        41,
        17,
        42,
        43,
        45,
        46,
        47,
        20,
        48,
        49,
        19,
        22,
        23,
        21,
        24,
        25,
        26,
        50,
        27,
        52,
        28,
        53,
        29,
        54,
        27,
        55,
        29,
        56
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 16,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 9,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 15,
        bottom 12,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 5,
        top 11,
        bottom 14,
        below 37,
        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
        },
        conformers {
          {
            x {
              { -77443, 10, -4 },
              { 90737, 10, -4 },
              { -36505, 10, -4 },
              { 37619, 10, -4 },
              { 8482, 10, -4 },
              { -4009, 10, -4 },
              { -23995, 10, -4 },
              { -33755, 10, -4 },
              { -4655, 10, -3 },
              { -11013, 10, -4 },
              { 29644, 10, -4 },
              { 16308, 10, -4 },
              { -55772, 10, -4 },
              { 8507, 10, -4 },
              { 36588, 10, -4 },
              { -30626, 10, -4 },
              { 49573, 10, -4 },
              { -56511, 10, -4 },
              { -46911, 10, -4 },
              { 57138, 10, -4 },
              { 50802, 10, -4 },
              { -66764, 10, -4 },
              { -47805, 10, -4 },
              { 70659, 10, -4 },
              { 58, 10, -1 },
              { -67565, 10, -4 },
              { -58114, 10, -4 },
              { 77798, 10, -4 },
              { 71482, 10, -4 },
              { -21439, 10, -4 },
              { -29109, 10, -4 },
              { -52003, 10, -4 },
              { -4442, 10, -3 },
              { -13173, 10, -4 },
              { -4456, 10, -4 },
              { 2789, 10, -3 },
              { 17998, 10, -4 },
              { -65742, 10, -4 },
              { -51955, 10, -4 },
              { 6284, 10, -4 },
              { 14713, 10, -4 },
              { 38908, 10, -4 },
              { 30347, 10, -4 },
              { -215, 10, -3 },
              { -34785, 10, -4 },
              { -2323, 10, -3 },
              { -38529, 10, -4 },
              { 47375, 10, -4 },
              { 5564, 10, -3 },
              { -74223, 10, -4 },
              { -24, 10, -4 },
              { -4046, 10, -3 },
              { 75722, 10, -4 },
              { 53145, 10, -4 },
              { -58769, 10, -4 },
              { 77055, 10, -4 }
            },
            y {
              { 2938, 10, -3 },
              { 3262, 10, -4 },
              { -7298, 10, -4 },
              { -4607, 10, -4 },
              { 13289, 10, -4 },
              { -11503, 10, -4 },
              { -25894, 10, -4 },
              { -14826, 10, -4 },
              { -20675, 10, -4 },
              { -19771, 10, -4 },
              { 6924, 10, -4 },
              { 1883, 10, -4 },
              { -9287, 10, -4 },
              { -6483, 10, -4 },
              { 159, 10, -2 },
              { -3552, 10, -3 },
              { 21157, 10, -4 },
              { 1101, 10, -4 },
              { 1577, 10, -4 },
              { 10054, 10, -4 },
              { -1986, 10, -4 },
              { 10646, 10, -4 },
              { 11212, 10, -4 },
              { 11777, 10, -4 },
              { -12279, 10, -4 },
              { 20339, 10, -4 },
              { 20595, 10, -4 },
              { 1533, 10, -4 },
              { -105, 10, -2 },
              { -31683, 10, -4 },
              { -809, 10, -3 },
              { -2662, 10, -3 },
              { -2711, 10, -3 },
              { -13936, 10, -4 },
              { -28021, 10, -4 },
              { 12593, 10, -4 },
              { -4055, 10, -4 },
              { -13288, 10, -4 },
              { -4562, 10, -4 },
              { -241, 10, -4 },
              { -14887, 10, -4 },
              { 10097, 10, -4 },
              { 2438, 10, -3 },
              { -16962, 10, -4 },
              { -30341, 10, -4 },
              { -42694, 10, -4 },
              { -41463, 10, -4 },
              { 28899, 10, -4 },
              { 25697, 10, -4 },
              { 10544, 10, -4 },
              { 10036, 10, -4 },
              { 11501, 10, -4 },
              { 21101, 10, -4 },
              { -21687, 10, -4 },
              { 28116, 10, -4 },
              { -18483, 10, -4 }
            },
            z {
              { 5192, 10, -4 },
              { 10141, 10, -4 },
              { 6787, 10, -4 },
              { -1708, 10, -4 },
              { -13701, 10, -4 },
              { -5492, 10, -4 },
              { -1323, 10, -4 },
              { -5126, 10, -4 },
              { -1108, 10, -3 },
              { 4281, 10, -4 },
              { -4802, 10, -4 },
              { -10182, 10, -4 },
              { -15243, 10, -4 },
              { -11, 10, -4 },
              { -15027, 10, -4 },
              { 8602, 10, -4 },
              { -9041, 10, -4 },
              { -4423, 10, -4 },
              { 5771, 10, -4 },
              { -2331, 10, -4 },
              { 1014, 10, -4 },
              { -4593, 10, -4 },
              { 1585, 10, -3 },
              { 908, 10, -4 },
              { 7134, 10, -4 },
              { 5412, 10, -4 },
              { 15647, 10, -4 },
              { 7137, 10, -4 },
              { 10209, 10, -4 },
              { -10305, 10, -4 },
              { -12454, 10, -4 },
              { -3653, 10, -4 },
              { -19686, 10, -4 },
              { 13316, 10, -4 },
              { 7361, 10, -4 },
              { 4454, 10, -4 },
              { -19259, 10, -4 },
              { -1742, 10, -3 },
              { -24375, 10, -4 },
              { 8736, 10, -4 },
              { 3318, 10, -4 },
              { -24057, 10, -4 },
              { -18041, 10, -4 },
              { -139, 10, -2 },
              { 17303, 10, -4 },
              { 12342, 10, -4 },
              { 3925, 10, -4 },
              { -159, 10, -3 },
              { -1696, 10, -3 },
              { -12499, 10, -4 },
              { -17112, 10, -4 },
              { 23857, 10, -4 },
              { -1458, 10, -4 },
              { 9592, 10, -4 },
              { 23453, 10, -4 },
              { 15019, 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 "043E974400000002"
              },
              {
                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 { 706176, 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 { 55881, 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 {
                  "10429389 143 16845287250681807416",
                  "10670039 82 18341604928741645441",
                  "10917259 128 17559953216829111576",
                  "11315181 36 18340201994305987887",
                  "11315621 246 8070024454549680363",
                  "11475781 23 17846508006174929484",
                  "12107183 9 18260548935267383646",
                  "12717326 25 17167582669909744731",
                  "13073987 5 18117001193965294886",
                  "13167372 99 18410293622993302436",
                  "13673619 4 12396305876242831719",
                  "13914758 101 18343584044807164046",
                  "14251764 18 18409164437463021166",
                  "14347424 109 18411133629087811218",
                  "14394314 77 18409729526421438833",
                  "14428016 545 18334012766375751392",
                  "1454969 45 10159699092417641533",
                  "14767858 380 11167939165082251938",
                  "15021287 119 16805603706660227271",
                  "15142383 8 18201999937595041856",
                  "15183329 4 18260260880516956614",
                  "15439362 3 18269559334621589239",
                  "15461852 350 17489584605790346798",
                  "1577012 14 18335989752443550692",
                  "19302320 297 18261406541690245149",
                  "195137 175 18334299807825549268",
                  "20105231 36 15791730785483996338",
                  "21130935 74 18261951968656796146",
                  "21150785 3 10879991363492868188",
                  "21298829 104 18411699872484985578",
                  "21591340 7 18408319982958449007",
                  "21756936 100 18411983568709043531",
                  "21774942 28 17774728558377115376",
                  "2303208 19 14490188340973112502",
                  "23081809 10 18261958560840186766",
                  "23424782 7 10881406448169733166",
                  "23522609 53 17678199250578712868",
                  "23569943 247 17096626765549301866",
                  "249057 25 18115031943054787487",
                  "2838139 119 18272087232022369581",
                  "3178227 256 16443066093590126176",
                  "394071 54 18040995103596471562",
                  "397830 11 13840556223448896790",
                  "4073 2 17532091777682863066",
                  "444769 64 17821725044080979458",
                  "44555599 121 18336269032745019348",
                  "445580 167 10807929380209457922",
                  "445580 204 18272932705124968713",
                  "44802255 64 16702299062208882853",
                  "44880568 143 16128382566532157281",
                  "5028188 123 18271530918679657534",
                  "5104073 3 18041842947209236146",
                  "54039377 194 9511165371175162445",
                  "6299153 45 18335701611429533714",
                  "6328613 192 18409449228054341776",
                  "7226269 152 18343866602236836057",
                  "9896288 288 12613023960995994013",
                  "99344 41 18342736304342011046",
                  "9981440 41 18343310275545802959",
                  "999808 66 15791729693828975502"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55967, 10, -2 },
                  { 2624, 10, -2 },
                  { 29, 10, -1 },
                  { 133, 10, -2 },
                  { 2192, 10, -2 },
                  { 88, 10, -2 },
                  { 2, 10, -2 },
                  { -1162, 10, -2 },
                  { -642, 10, -2 },
                  { -51, 10, -1 },
                  { -42, 10, -2 },
                  { -74, 10, -2 },
                  { -27, 10, -2 },
                  { -304, 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 { 1200637, 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 { 3106, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              9,
              126,
              92,
              157,
              17,
              74,
              104,
              132,
              61,
              143,
              65,
              133,
              110,
              60,
              83,
              13,
              63,
              21,
              37,
              34,
              170,
              113,
              185,
              40,
              5,
              205,
              112,
              145,
              181,
              190,
              207,
              54,
              175,
              186,
              36,
              76,
              86,
              39,
              164,
              26,
              150,
              115,
              33,
              135,
              213,
              225,
              6,
              134,
              10,
              107,
              127,
              1,
              202,
              96,
              88,
              48,
              16,
              87,
              137,
              111,
              209,
              119,
              72,
              149,
              59,
              183,
              219,
              108,
              199,
              159,
              94,
              27,
              153,
              226,
              53,
              102,
              193,
              44,
              155,
              224,
              12,
              204,
              15,
              212,
              161,
              131,
              151,
              97,
              217,
              194,
              67,
              121,
              174,
              178,
              41,
              77,
              139,
              71,
              114,
              55,
              38,
              103,
              158,
              142,
              80,
              46,
              95,
              206,
              197,
              75,
              201,
              167,
              162,
              29,
              120,
              82,
              31,
              73,
              81,
              191,
              168,
              173,
              32,
              125,
              51,
              166,
              4,
              184,
              57,
              42,
              66,
              148,
              223,
              222,
              85,
              171,
              187,
              182,
              58,
              179,
              154,
              208,
              176,
              23,
              93,
              8,
              62,
              50,
              138,
              117,
              78,
              128,
              163,
              19,
              99,
              22,
              196,
              122,
              124,
              49,
              18,
              64,
              218,
              43,
              188,
              25,
              152,
              98,
              214,
              106,
              52,
              7,
              146,
              210,
              90,
              79,
              35,
              172,
              68,
              140,
              47,
              129,
              189,
              130,
              211,
              28,
              144,
              220,
              118,
              11,
              200,
              105,
              136,
              24,
              169,
              101,
              160,
              91,
              3,
              165,
              116,
              192,
              69,
              156,
              20,
              30,
              216,
              100,
              109,
              147,
              14,
              56,
              221,
              70,
              45,
              84,
              89,
              180,
              195,
              141,
              215,
              123,
              177,
              198,
              203
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.19",
          "10 0.27",
          "11 0.28",
          "12 0.28",
          "13 0.14",
          "14 0.27",
          "17 0.14",
          "18 -0.14",
          "19 0.08",
          "2 -0.19",
          "20 -0.14",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.19",
          "27 -0.15",
          "28 0.19",
          "29 -0.15",
          "3 -0.36",
          "4 -0.36",
          "44 0.36",
          "5 -0.68",
          "50 0.15",
          "51 0.4",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.9",
          "8 0.28"
        }
      },
      {
        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 { 76, 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 {
          "11",
          "1 16 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 18 19 22 23 26 27 rings",
          "6 20 21 24 25 28 29 rings",
          "6 3 8 9 13 18 19 rings",
          "6 4 11 15 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}