PC-Compounds ::= {
  {
    id {
      id cid 70593065
    },
    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,
        78,
        79,
        80,
        81
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        43
      },
      aid2 {
        13,
        14,
        17,
        20,
        55,
        20,
        21,
        25,
        36,
        37,
        36,
        13,
        15,
        17,
        16,
        21,
        53,
        22,
        25,
        56,
        24,
        34,
        36,
        16,
        44,
        15,
        18,
        19,
        20,
        45,
        17,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        22,
        23,
        54,
        27,
        28,
        25,
        26,
        57,
        29,
        58,
        59,
        30,
        60,
        31,
        61,
        32,
        33,
        62,
        35,
        69,
        35,
        70,
        63,
        64,
        65,
        66,
        67,
        68,
        71,
        72,
        73,
        74,
        38,
        75,
        76,
        39,
        40,
        41,
        77,
        42,
        78,
        43,
        79,
        43,
        80,
        81
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 9,
        bottom 16,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 9,
        top 20,
        bottom 14,
        below 45,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 10,
        top 13,
        bottom 17,
        below 46,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 11,
        top 21,
        bottom 23,
        below 54,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 12,
        top 25,
        bottom 26,
        below 57,
        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,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { -43898, 10, -4 },
              { -34434, 10, -4 },
              { -76167, 10, -4 },
              { -63026, 10, -4 },
              { -288, 10, -3 },
              { 32586, 10, -4 },
              { 26397, 10, -4 },
              { 3493, 10, -3 },
              { -43335, 10, -4 },
              { -11489, 10, -4 },
              { 21437, 10, -4 },
              { 43187, 10, -4 },
              { -34899, 10, -4 },
              { -60256, 10, -4 },
              { -57152, 10, -4 },
              { -2387, 10, -3 },
              { -34005, 10, -4 },
              { -70439, 10, -4 },
              { -6481, 10, -3 },
              { -6547, 10, -3 },
              { -1965, 10, -4 },
              { 10131, 10, -4 },
              { 12732, 10, -4 },
              { 42662, 10, -4 },
              { 31811, 10, -4 },
              { 56084, 10, -4 },
              { 6768, 10, -4 },
              { 21098, 10, -4 },
              { 57581, 10, -4 },
              { 9167, 10, -4 },
              { 23499, 10, -4 },
              { 56231, 10, -4 },
              { 70916, 10, -4 },
              { 52914, 10, -4 },
              { 17534, 10, -4 },
              { 34798, 10, -4 },
              { 17577, 10, -4 },
              { 9162, 10, -4 },
              { -3705, 10, -4 },
              { 1421, 10, -3 },
              { -11525, 10, -4 },
              { 6391, 10, -4 },
              { -6477, 10, -4 },
              { -32975, 10, -4 },
              { -57961, 10, -4 },
              { -2143, 10, -3 },
              { -72141, 10, -4 },
              { -80107, 10, -4 },
              { -67211, 10, -4 },
              { -65804, 10, -4 },
              { -57856, 10, -4 },
              { -74636, 10, -4 },
              { -9755, 10, -4 },
              { 8554, 10, -4 },
              { -81758, 10, -4 },
              { 21816, 10, -4 },
              { 39929, 10, -4 },
              { 57851, 10, -4 },
              { 6429, 10, -3 },
              { 214, 10, -4 },
              { 25749, 10, -4 },
              { 49593, 10, -4 },
              { 4596, 10, -3 },
              { 58887, 10, -4 },
              { 62817, 10, -4 },
              { 71979, 10, -4 },
              { 7159, 10, -3 },
              { 79366, 10, -4 },
              { 4517, 10, -4 },
              { 29983, 10, -4 },
              { 63021, 10, -4 },
              { 50949, 10, -4 },
              { 52086, 10, -4 },
              { 19395, 10, -4 },
              { 11202, 10, -4 },
              { 23422, 10, -4 },
              { -7746, 10, -4 },
              { 24238, 10, -4 },
              { -21549, 10, -4 },
              { 10326, 10, -4 },
              { -12567, 10, -4 }
            },
            y {
              { 3225, 10, -4 },
              { 10493, 10, -4 },
              { -741, 10, -4 },
              { -19275, 10, -4 },
              { -6162, 10, -4 },
              { -11755, 10, -4 },
              { 26018, 10, -4 },
              { 35617, 10, -4 },
              { -2962, 10, -4 },
              { -4452, 10, -4 },
              { -6098, 10, -4 },
              { 15092, 10, -4 },
              { -5344, 10, -4 },
              { -318, 10, -4 },
              { 945, 10, -4 },
              { 262, 10, -3 },
              { 426, 10, -3 },
              { 10175, 10, -4 },
              { -14294, 10, -4 },
              { -764, 10, -3 },
              { -826, 10, -3 },
              { -14952, 10, -4 },
              { -28636, 10, -4 },
              { 4487, 10, -4 },
              { -5228, 10, -4 },
              { -2813, 10, -4 },
              { -39894, 10, -4 },
              { -30012, 10, -4 },
              { -11245, 10, -4 },
              { -5253, 10, -3 },
              { -42648, 10, -4 },
              { -2221, 10, -4 },
              { -18712, 10, -4 },
              { 13558, 10, -4 },
              { -53907, 10, -4 },
              { 26353, 10, -4 },
              { 37204, 10, -4 },
              { 35203, 10, -4 },
              { 40557, 10, -4 },
              { 27988, 10, -4 },
              { 38696, 10, -4 },
              { 26127, 10, -4 },
              { 31481, 10, -4 },
              { -15989, 10, -4 },
              { 1137, 10, -3 },
              { 12293, 10, -4 },
              { 9779, 10, -4 },
              { 8521, 10, -4 },
              { 20343, 10, -4 },
              { -14922, 10, -4 },
              { -22145, 10, -4 },
              { -16722, 10, -4 },
              { -6566, 10, -4 },
              { -16125, 10, -4 },
              { -6209, 10, -4 },
              { -456, 10, -4 },
              { 8978, 10, -4 },
              { -9416, 10, -4 },
              { 448, 10, -3 },
              { -38948, 10, -4 },
              { -21425, 10, -4 },
              { -18744, 10, -4 },
              { 1252, 10, -4 },
              { -7717, 10, -4 },
              { 6505, 10, -4 },
              { -2533, 10, -3 },
              { -24879, 10, -4 },
              { -11745, 10, -4 },
              { -61295, 10, -4 },
              { -43717, 10, -4 },
              { 15378, 10, -4 },
              { 2097, 10, -3 },
              { 3646, 10, -4 },
              { -63743, 10, -4 },
              { 37862, 10, -4 },
              { 4641, 10, -3 },
              { 46202, 10, -4 },
              { 2381, 10, -3 },
              { 42854, 10, -4 },
              { 20521, 10, -4 },
              { 30025, 10, -4 }
            },
            z {
              { 17013, 10, -4 },
              { -25398, 10, -4 },
              { -19875, 10, -4 },
              { -18041, 10, -4 },
              { 14217, 10, -4 },
              { -22193, 10, -4 },
              { -5298, 10, -4 },
              { -24202, 10, -4 },
              { -8171, 10, -4 },
              { -7244, 10, -4 },
              { -2628, 10, -4 },
              { -16995, 10, -4 },
              { 3577, 10, -4 },
              { 8839, 10, -4 },
              { -6231, 10, -4 },
              { -3532, 10, -4 },
              { -15034, 10, -4 },
              { 13336, 10, -4 },
              { 13254, 10, -4 },
              { -15216, 10, -4 },
              { 2136, 10, -4 },
              { -4262, 10, -4 },
              { 1591, 10, -4 },
              { -7271, 10, -4 },
              { -11807, 10, -4 },
              { -5905, 10, -4 },
              { -4086, 10, -4 },
              { 12667, 10, -4 },
              { 6923, 10, -4 },
              { 1314, 10, -4 },
              { 18068, 10, -4 },
              { 1922, 10, -3 },
              { 7461, 10, -4 },
              { -27866, 10, -4 },
              { 1239, 10, -3 },
              { -16116, 10, -4 },
              { -3801, 10, -4 },
              { 8461, 10, -4 },
              { 9043, 10, -4 },
              { 19278, 10, -4 },
              { 20444, 10, -4 },
              { 30678, 10, -4 },
              { 31261, 10, -4 },
              { 5229, 10, -4 },
              { -9607, 10, -4 },
              { 1047, 10, -4 },
              { 24158, 10, -4 },
              { 8445, 10, -4 },
              { 10816, 10, -4 },
              { 24157, 10, -4 },
              { 10083, 10, -4 },
              { 9047, 10, -4 },
              { -1704, 10, -3 },
              { -15055, 10, -4 },
              { -25795, 10, -4 },
              { 5815, 10, -4 },
              { 2286, 10, -4 },
              { -14493, 10, -4 },
              { -5789, 10, -4 },
              { -12703, 10, -4 },
              { 17426, 10, -4 },
              { 7213, 10, -4 },
              { 20649, 10, -4 },
              { 28323, 10, -4 },
              { 18573, 10, -4 },
              { -1198, 10, -4 },
              { 16485, 10, -4 },
              { 7455, 10, -4 },
              { -3101, 10, -4 },
              { 26715, 10, -4 },
              { -24134, 10, -4 },
              { -35672, 10, -4 },
              { -32391, 10, -4 },
              { 166, 10, -2 },
              { -12696, 10, -4 },
              { -2697, 10, -4 },
              { 682, 10, -4 },
              { 19151, 10, -4 },
              { 20894, 10, -4 },
              { 39107, 10, -4 },
              { 40134, 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 "04352A2900000001"
              },
              {
                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 { 1146682, 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 { 79913, 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 {
                  "10190108 129 18270128894222906130",
                  "10675989 125 18340214071991498424",
                  "11421498 54 18270404884326237530",
                  "12166972 35 18334572434905970180",
                  "13782708 43 18115310102437882547",
                  "13911987 19 18264507198628392854",
                  "14028597 1 18270967843143607624",
                  "15351339 4 18273217521138622945",
                  "15775530 1 17621596541893293090",
                  "19319366 153 18410574002395228439",
                  "22223350 30 18194960979321740578",
                  "3178227 256 18260836998782052642",
                  "3380486 77 18335430062929229188",
                  "469060 322 18190758435554057952"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 82776, 10, -2 },
                  { 1623, 10, -2 },
                  { 637, 10, -2 },
                  { 278, 10, -2 },
                  { 188, 10, -1 },
                  { 285, 10, -2 },
                  { 4, 10, -2 },
                  { 395, 10, -2 },
                  { -481, 10, -2 },
                  { -603, 10, -2 },
                  { 321, 10, -2 },
                  { -25, 10, -2 },
                  { -203, 10, -2 },
                  { -362, 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 { 1729581, 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 { 4721, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 18, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              6,
              50,
              246,
              229,
              11,
              14,
              266,
              129,
              178,
              165,
              17,
              215,
              199,
              250,
              164,
              265,
              104,
              44,
              183,
              127,
              191,
              259,
              132,
              135,
              138,
              83,
              63,
              189,
              84,
              69,
              257,
              107,
              210,
              248,
              160,
              117,
              105,
              149,
              176,
              15,
              106,
              242,
              181,
              139,
              77,
              73,
              142,
              228,
              29,
              13,
              204,
              156,
              36,
              141,
              161,
              66,
              4,
              232,
              18,
              240,
              110,
              258,
              247,
              151,
              85,
              200,
              216,
              19,
              68,
              237,
              30,
              118,
              202,
              103,
              90,
              170,
              96,
              144,
              67,
              234,
              10,
              122,
              123,
              219,
              41,
              147,
              167,
              198,
              236,
              133,
              158,
              126,
              16,
              192,
              209,
              255,
              251,
              220,
              81,
              25,
              175,
              171,
              260,
              201,
              89,
              37,
              252,
              190,
              7,
              225,
              169,
              174,
              20,
              12,
              182,
              223,
              71,
              168,
              56,
              99,
              264,
              59,
              136,
              253,
              145,
              111,
              235,
              65,
              120,
              194,
              205,
              159,
              46,
              249,
              5,
              227,
              187,
              254,
              119,
              208,
              24,
              31,
              54,
              153,
              243,
              241,
              34,
              38,
              58,
              196,
              3,
              23,
              166,
              28,
              114,
              128,
              52,
              48,
              195,
              150,
              188,
              256,
              76,
              121,
              218,
              245,
              80,
              9,
              262,
              72,
              125,
              193,
              79,
              102,
              207,
              222,
              197,
              134,
              39,
              214,
              87,
              221,
              51,
              98,
              231,
              217,
              261,
              163,
              95,
              203,
              233,
              108,
              42,
              172,
              155,
              173,
              239,
              115,
              53,
              2,
              185,
              146,
              112,
              131,
              154,
              94,
              244,
              109,
              206,
              101,
              211,
              70,
              40,
              186,
              212,
              93,
              130,
              49,
              226,
              238,
              263,
              64,
              91,
              55,
              162,
              179,
              224,
              116,
              177,
              32,
              21,
              97,
              8,
              180,
              230,
              61,
              184,
              57,
              88,
              33,
              137,
              124,
              113,
              152,
              157,
              140,
              148,
              78,
              47,
              26,
              92,
              213,
              43,
              100,
              27,
              74,
              143,
              62,
              35,
              75,
              22,
              86,
              45,
              60,
              82
            }
          }
        }
      }
    },
    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 {
          "50",
          "1 -0.45",
          "10 -0.65",
          "11 -0.73",
          "12 -0.66",
          "13 0.44",
          "14 0.23",
          "15 0.36",
          "16 0.28",
          "17 0.58",
          "2 -0.57",
          "20 0.66",
          "21 0.57",
          "22 0.5",
          "23 -0.14",
          "24 0.36",
          "25 0.57",
          "27 -0.15",
          "28 -0.15",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "34 0.3",
          "35 -0.15",
          "36 0.78",
          "37 0.42",
          "38 -0.14",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "5 -0.57",
          "53 0.37",
          "55 0.5",
          "56 0.37",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "69 0.15",
          "7 -0.43",
          "70 0.15",
          "74 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.57",
          "80 0.15",
          "81 0.15",
          "9 -0.59"
        }
      },
      {
        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 { 158, 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 {
          "15",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "3 14 18 19 hydrophobe",
          "3 29 32 33 hydrophobe",
          "3 3 4 20 anion",
          "4 9 13 16 17 rings",
          "6 23 27 28 30 31 35 rings",
          "6 38 39 40 41 42 43 rings",
          "7 1 9 13 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 5,
      atom-chiral-def 2,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}