PC-Compounds ::= {
  {
    id {
      id cid 46903128
    },
    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,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        40,
        41,
        41,
        41
      },
      aid2 {
        2,
        3,
        6,
        14,
        15,
        33,
        39,
        12,
        17,
        15,
        16,
        20,
        10,
        22,
        10,
        25,
        30,
        34,
        40,
        41,
        13,
        15,
        42,
        18,
        19,
        43,
        16,
        44,
        45,
        46,
        47,
        21,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        22,
        56,
        57,
        23,
        24,
        25,
        26,
        58,
        27,
        59,
        60,
        28,
        61,
        28,
        62,
        29,
        31,
        32,
        33,
        63,
        64,
        34,
        65,
        35,
        66,
        37,
        36,
        36,
        67,
        68,
        38,
        69,
        39,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 6,
        top 13,
        bottom 15,
        below 42,
        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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { -19258, 10, -4 },
              { -8372, 10, -4 },
              { -22532, 10, -4 },
              { -38537, 10, -4 },
              { -6649, 10, -4 },
              { -17024, 10, -4 },
              { -45896, 10, -4 },
              { -52568, 10, -4 },
              { -38347, 10, -4 },
              { -45793, 10, -4 },
              { 7478, 10, -3 },
              { -27326, 10, -4 },
              { -20487, 10, -4 },
              { -33983, 10, -4 },
              { -37733, 10, -4 },
              { -45907, 10, -4 },
              { -11185, 10, -4 },
              { -30784, 10, -4 },
              { -9927, 10, -4 },
              { -55219, 10, -4 },
              { 384, 10, -3 },
              { -4922, 10, -3 },
              { 10518, 10, -4 },
              { 11104, 10, -4 },
              { -40142, 10, -4 },
              { 24461, 10, -4 },
              { 25047, 10, -4 },
              { 31727, 10, -4 },
              { 46193, 10, -4 },
              { -29823, 10, -4 },
              { 53472, 10, -4 },
              { 52857, 10, -4 },
              { -15258, 10, -4 },
              { 67415, 10, -4 },
              { 668, 10, -2 },
              { 74081, 10, -4 },
              { -848, 10, -3 },
              { 5168, 10, -4 },
              { 576, 10, -3 },
              { 67953, 10, -4 },
              { 89271, 10, -4 },
              { -32389, 10, -4 },
              { -15541, 10, -4 },
              { -31479, 10, -4 },
              { -3627, 10, -3 },
              { -46424, 10, -4 },
              { -55103, 10, -4 },
              { -14568, 10, -4 },
              { -14775, 10, -4 },
              { -37006, 10, -4 },
              { -37412, 10, -4 },
              { -25732, 10, -4 },
              { -2398, 10, -4 },
              { -464, 10, -3 },
              { -14563, 10, -4 },
              { -64415, 10, -4 },
              { -58142, 10, -4 },
              { 514, 10, -3 },
              { 6059, 10, -4 },
              { -35053, 10, -4 },
              { 29228, 10, -4 },
              { 3025, 10, -3 },
              { -33263, 10, -4 },
              { -31233, 10, -4 },
              { 48251, 10, -4 },
              { 47619, 10, -4 },
              { 7199, 10, -3 },
              { 84905, 10, -4 },
              { -12809, 10, -4 },
              { 1353, 10, -3 },
              { 13812, 10, -4 },
              { 61727, 10, -4 },
              { 6179, 10, -3 },
              { 75035, 10, -4 },
              { 93111, 10, -4 },
              { 93167, 10, -4 },
              { 93507, 10, -4 }
            },
            y {
              { 18609, 10, -4 },
              { 11068, 10, -4 },
              { 31801, 10, -4 },
              { 1478, 10, -3 },
              { -40089, 10, -4 },
              { 19439, 10, -4 },
              { 10995, 10, -4 },
              { -21622, 10, -4 },
              { -31511, 10, -4 },
              { -32927, 10, -4 },
              { -13713, 10, -4 },
              { 26861, 10, -4 },
              { 3483, 10, -3 },
              { 8534, 10, -4 },
              { 17107, 10, -4 },
              { 14365, 10, -4 },
              { 7438, 10, -4 },
              { 42712, 10, -4 },
              { 44177, 10, -4 },
              { 573, 10, -4 },
              { 7782, 10, -4 },
              { -13168, 10, -4 },
              { 16055, 10, -4 },
              { -167, 10, -4 },
              { -19294, 10, -4 },
              { 16375, 10, -4 },
              { 154, 10, -4 },
              { 8426, 10, -4 },
              { 8757, 10, -4 },
              { -42194, 10, -4 },
              { -2578, 10, -4 },
              { 20414, 10, -4 },
              { -40031, 10, -4 },
              { -2257, 10, -4 },
              { 20736, 10, -4 },
              { 9401, 10, -4 },
              { -37923, 10, -4 },
              { -36595, 10, -4 },
              { -37992, 10, -4 },
              { -25853, 10, -4 },
              { -13474, 10, -4 },
              { 34155, 10, -4 },
              { 28072, 10, -4 },
              { -1584, 10, -4 },
              { 8085, 10, -4 },
              { 2524, 10, -3 },
              { 10425, 10, -4 },
              { 6462, 10, -4 },
              { -1683, 10, -4 },
              { 48942, 10, -4 },
              { 36455, 10, -4 },
              { 49425, 10, -4 },
              { 39035, 10, -4 },
              { 49446, 10, -4 },
              { 51768, 10, -4 },
              { 1246, 10, -4 },
              { 2253, 10, -4 },
              { 22021, 10, -4 },
              { -6691, 10, -4 },
              { -1617, 10, -3 },
              { 22679, 10, -4 },
              { -5981, 10, -4 },
              { -51548, 10, -4 },
              { -43086, 10, -4 },
              { -11735, 10, -4 },
              { 29572, 10, -4 },
              { 29835, 10, -4 },
              { 10167, 10, -4 },
              { -3739, 10, -3 },
              { -3484, 10, -3 },
              { -37752, 10, -4 },
              { -24168, 10, -4 },
              { -29814, 10, -4 },
              { -3378, 10, -3 },
              { -11436, 10, -4 },
              { -6004, 10, -4 },
              { -23109, 10, -4 }
            },
            z {
              { 21988, 10, -4 },
              { 27921, 10, -4 },
              { 27072, 10, -4 },
              { -20317, 10, -4 },
              { -16084, 10, -4 },
              { 4972, 10, -4 },
              { 1346, 10, -4 },
              { 847, 10, -3 },
              { -4287, 10, -4 },
              { 6799, 10, -4 },
              { 4805, 10, -4 },
              { -2942, 10, -4 },
              { -14046, 10, -4 },
              { 23083, 10, -4 },
              { -8223, 10, -4 },
              { 15636, 10, -4 },
              { -1638, 10, -4 },
              { -22104, 10, -4 },
              { -8205, 10, -4 },
              { -278, 10, -3 },
              { -1817, 10, -4 },
              { -1741, 10, -4 },
              { -10848, 10, -4 },
              { 7048, 10, -4 },
              { -1001, 10, -3 },
              { -11012, 10, -4 },
              { 6883, 10, -4 },
              { -2147, 10, -4 },
              { -232, 10, -3 },
              { -8845, 10, -4 },
              { 1298, 10, -4 },
              { -6098, 10, -4 },
              { -5569, 10, -4 },
              { 1139, 10, -4 },
              { -6257, 10, -4 },
              { -2637, 10, -4 },
              { 6215, 10, -4 },
              { 2715, 10, -4 },
              { -10958, 10, -4 },
              { 8817, 10, -4 },
              { 4679, 10, -4 },
              { 3472, 10, -4 },
              { -21103, 10, -4 },
              { 19784, 10, -4 },
              { 33794, 10, -4 },
              { 16708, 10, -4 },
              { 20112, 10, -4 },
              { -12013, 10, -4 },
              { 3275, 10, -4 },
              { -15581, 10, -4 },
              { -28111, 10, -4 },
              { -29147, 10, -4 },
              { -2199, 10, -4 },
              { -16226, 10, -4 },
              { -1798, 10, -4 },
              { 314, 10, -3 },
              { -13215, 10, -4 },
              { -18113, 10, -4 },
              { 14119, 10, -4 },
              { -19019, 10, -4 },
              { -18469, 10, -4 },
              { 14187, 10, -4 },
              { -4287, 10, -4 },
              { -19679, 10, -4 },
              { 3859, 10, -4 },
              { -8698, 10, -4 },
              { -913, 10, -3 },
              { -2906, 10, -4 },
              { 16102, 10, -4 },
              { 9327, 10, -4 },
              { -18154, 10, -4 },
              { 17675, 10, -4 },
              { 669, 10, -4 },
              { 11478, 10, -4 },
              { -5379, 10, -4 },
              { 11684, 10, -4 },
              { 7726, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CBAF5800000001"
              },
              {
                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 { 1090568, 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 { 55842, 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 {
                  "10032420 55 17703217413176061633",
                  "11135926 11 18339641144965639975",
                  "11434127 23 17917716768551684964",
                  "12522641 33 18046613526948189973",
                  "12645989 146 18334017173213320172",
                  "13165053 137 18339923693283579508",
                  "13761468 95 18261661632524140335",
                  "13782708 43 18408041789263412776",
                  "14068700 675 17986113135699288047",
                  "14117953 113 18409728487370994047",
                  "15021287 119 17531247296553704886",
                  "15276724 80 18194400215838748412",
                  "15297060 5 18131641088568783091",
                  "15361156 5 17458353988280974956",
                  "15439362 3 17759793746177483517",
                  "16628084 112 18334856138950050346",
                  "19311894 1 18120366815964246407",
                  "19958102 18 18411132550281146598",
                  "21796203 349 17756179961057963385",
                  "354706 35 18120348996940345549",
                  "469060 322 18263942075896338475",
                  "5080951 261 18201709652780687796",
                  "5085150 59 18202280308243613046",
                  "531348 171 18188206490292568352",
                  "56638632 33 17910960467773995865",
                  "70634741 139 18268149941044916564"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 79425, 10, -2 },
                  { 1756, 10, -2 },
                  { 63, 10, -1 },
                  { 184, 10, -2 },
                  { 4106, 10, -2 },
                  { 398, 10, -2 },
                  { -93, 10, -2 },
                  { 312, 10, -2 },
                  { -137, 10, -2 },
                  { -657, 10, -2 },
                  { 244, 10, -2 },
                  { -235, 10, -2 },
                  { -137, 10, -2 },
                  { -125, 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 { 1690716, 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 { 4455, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              182,
              316,
              117,
              318,
              216,
              234,
              200,
              271,
              188,
              77,
              25,
              317,
              207,
              211,
              208,
              78,
              287,
              245,
              320,
              306,
              177,
              285,
              40,
              176,
              253,
              159,
              261,
              213,
              220,
              225,
              100,
              310,
              298,
              302,
              82,
              238,
              80,
              219,
              289,
              98,
              305,
              203,
              259,
              214,
              60,
              335,
              113,
              37,
              41,
              321,
              327,
              218,
              134,
              323,
              168,
              233,
              328,
              178,
              7,
              279,
              301,
              186,
              255,
              278,
              315,
              263,
              248,
              130,
              242,
              63,
              304,
              170,
              319,
              137,
              88,
              229,
              163,
              191,
              337,
              73,
              167,
              44,
              334,
              254,
              262,
              331,
              275,
              195,
              241,
              226,
              47,
              153,
              221,
              267,
              297,
              308,
              6,
              252,
              235,
              108,
              222,
              239,
              32,
              270,
              294,
              95,
              276,
              249,
              199,
              119,
              325,
              332,
              274,
              286,
              15,
              333,
              154,
              303,
              65,
              204,
              149,
              74,
              300,
              231,
              307,
              57,
              146,
              19,
              236,
              135,
              338,
              196,
              260,
              93,
              125,
              232,
              209,
              144,
              112,
              21,
              46,
              258,
              202,
              299,
              156,
              81,
              180,
              197,
              268,
              79,
              126,
              282,
              336,
              256,
              257,
              155,
              264,
              187,
              240,
              111,
              190,
              33,
              166,
              309,
              58,
              115,
              105,
              291,
              152,
              24,
              273,
              326,
              89,
              172,
              175,
              128,
              114,
              329,
              102,
              138,
              224,
              92,
              184,
              205,
              265,
              283,
              228,
              151,
              2,
              324,
              312,
              171,
              194,
              109,
              106,
              50,
              51,
              133,
              311,
              198,
              217,
              244,
              72,
              148,
              52,
              121,
              96,
              76,
              75,
              174,
              20,
              162,
              29,
              277,
              48,
              132,
              13,
              243,
              103,
              193,
              290,
              288,
              123,
              23,
              160,
              281,
              143,
              246,
              127,
              295,
              22,
              183,
              169,
              251,
              150,
              292,
              104,
              14,
              314,
              322,
              30,
              161,
              85,
              272,
              27,
              110,
              3,
              129,
              18,
              61,
              215,
              124,
              210,
              223,
              142,
              280,
              101,
              165,
              284,
              313,
              247,
              227,
              99,
              296,
              28,
              237,
              90,
              230,
              179,
              35,
              64,
              139,
              62,
              5,
              293,
              69,
              86,
              212,
              107,
              36,
              43,
              116,
              185,
              97,
              158,
              269,
              140,
              122,
              42,
              55,
              131,
              181,
              26,
              45,
              91,
              16,
              56,
              8,
              87,
              4,
              141,
              250,
              201,
              266,
              39,
              173,
              71,
              330,
              31,
              118,
              147,
              68,
              11,
              10,
              12,
              192,
              54,
              49,
              94,
              145,
              83,
              164,
              38,
              84,
              53,
              120,
              67,
              17,
              9,
              136,
              70,
              66,
              157,
              206,
              59,
              189,
              34
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 1.33",
          "10 -0.42",
          "11 -0.84",
          "12 0.42",
          "14 0.11",
          "15 0.57",
          "16 0.3",
          "17 0.5",
          "2 -0.65",
          "20 0.48",
          "21 -0.14",
          "22 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 -0.3",
          "26 -0.15",
          "27 -0.15",
          "3 -0.65",
          "30 0.44",
          "31 -0.15",
          "32 -0.15",
          "33 -0.04",
          "34 0.1",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.01",
          "4 -0.57",
          "40 0.37",
          "41 0.37",
          "5 -0.28",
          "58 0.15",
          "59 0.15",
          "6 -0.85",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.66",
          "70 0.15",
          "71 0.15",
          "8 -0.23",
          "9 0.31"
        }
      },
      {
        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 { 1, 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 11 cation",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 13 18 19 hydrophobe",
          "5 5 33 37 38 39 rings",
          "5 8 9 10 22 25 rings",
          "6 21 23 24 26 27 28 rings",
          "6 29 31 32 34 35 36 rings",
          "7 1 6 7 12 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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 2
    }
  }
}