PC-Compounds ::= {
  {
    id {
      id cid 57397140
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        25,
        11,
        22,
        8,
        16,
        36,
        11,
        13,
        43,
        21,
        22,
        51,
        8,
        9,
        27,
        28,
        11,
        29,
        14,
        15,
        30,
        12,
        13,
        31,
        32,
        17,
        18,
        33,
        34,
        35,
        37,
        38,
        39,
        40,
        41,
        42,
        19,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        20,
        22,
        21,
        23,
        24,
        25,
        52,
        26,
        53,
        26,
        54
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 7,
        bottom 11,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 16,
        ltop 4,
        lbottom 44,
        right 19,
        rtop 20,
        rbottom 22,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -51746, 10, -4 },
              { 1773, 10, -3 },
              { -19387, 10, -4 },
              { 1422, 10, -4 },
              { 29015, 10, -4 },
              { -40272, 10, -4 },
              { 23713, 10, -4 },
              { 14763, 10, -4 },
              { 18669, 10, -4 },
              { 49122, 10, -4 },
              { 20505, 10, -4 },
              { 59314, 10, -4 },
              { 3554, 10, -3 },
              { 27713, 10, -4 },
              { 17617, 10, -4 },
              { -9416, 10, -4 },
              { 72487, 10, -4 },
              { 62014, 10, -4 },
              { -22097, 10, -4 },
              { -33861, 10, -4 },
              { -44615, 10, -4 },
              { -26467, 10, -4 },
              { -35808, 10, -4 },
              { -57541, 10, -4 },
              { -48827, 10, -4 },
              { -59587, 10, -4 },
              { 33841, 10, -4 },
              { 24762, 10, -4 },
              { 143, 10, -2 },
              { 8694, 10, -4 },
              { 53342, 10, -4 },
              { 47609, 10, -4 },
              { 5513, 10, -3 },
              { 36415, 10, -4 },
              { 2908, 10, -3 },
              { 85, 10, -4 },
              { 23778, 10, -4 },
              { 28405, 10, -4 },
              { 37845, 10, -4 },
              { 15001, 10, -4 },
              { 9799, 10, -4 },
              { 27091, 10, -4 },
              { 30915, 10, -4 },
              { -6943, 10, -4 },
              { 77345, 10, -4 },
              { 70748, 10, -4 },
              { 79432, 10, -4 },
              { 65246, 10, -4 },
              { 53155, 10, -4 },
              { 69905, 10, -4 },
              { -46459, 10, -4 },
              { -27495, 10, -4 },
              { -65816, 10, -4 },
              { -69665, 10, -4 }
            },
            y {
              { -35084, 10, -4 },
              { -5695, 10, -4 },
              { 25234, 10, -4 },
              { 10016, 10, -4 },
              { -125, 10, -2 },
              { 14568, 10, -4 },
              { 1944, 10, -3 },
              { 7008, 10, -4 },
              { 31728, 10, -4 },
              { -20323, 10, -4 },
              { -4227, 10, -4 },
              { -14437, 10, -4 },
              { -23878, 10, -4 },
              { 43923, 10, -4 },
              { 28269, 10, -4 },
              { 2379, 10, -4 },
              { -10557, 10, -4 },
              { -24532, 10, -4 },
              { 4491, 10, -4 },
              { -3621, 10, -4 },
              { 2946, 10, -4 },
              { 16306, 10, -4 },
              { -15383, 10, -4 },
              { -1873, 10, -4 },
              { -20444, 10, -4 },
              { -13753, 10, -4 },
              { 16856, 10, -4 },
              { 22291, 10, -4 },
              { 3601, 10, -4 },
              { 34523, 10, -4 },
              { -29309, 10, -4 },
              { -13052, 10, -4 },
              { -5344, 10, -4 },
              { -31635, 10, -4 },
              { -27901, 10, -4 },
              { 17976, 10, -4 },
              { 5257, 10, -3 },
              { 46658, 10, -4 },
              { 41923, 10, -4 },
              { 37158, 10, -4 },
              { 20852, 10, -4 },
              { 2438, 10, -3 },
              { -10528, 10, -4 },
              { -6318, 10, -4 },
              { -1927, 10, -3 },
              { -3175, 10, -4 },
              { -6155, 10, -4 },
              { -34195, 10, -4 },
              { -26159, 10, -4 },
              { -20874, 10, -4 },
              { 20821, 10, -4 },
              { -20522, 10, -4 },
              { 329, 10, -3 },
              { -17788, 10, -4 }
            },
            z {
              { -16866, 10, -4 },
              { 17354, 10, -4 },
              { 1491, 10, -3 },
              { 1646, 10, -4 },
              { -1724, 10, -4 },
              { 12051, 10, -4 },
              { -2109, 10, -4 },
              { -3081, 10, -4 },
              { -9955, 10, -4 },
              { 10299, 10, -4 },
              { 5468, 10, -4 },
              { 339, 10, -4 },
              { 43, 10, -2 },
              { -8133, 10, -4 },
              { -24837, 10, -4 },
              { -1159, 10, -4 },
              { 7067, 10, -4 },
              { -10853, 10, -4 },
              { 2461, 10, -4 },
              { -473, 10, -4 },
              { 5582, 10, -4 },
              { 1063, 10, -3 },
              { -7465, 10, -4 },
              { 4924, 10, -4 },
              { -8256, 10, -4 },
              { -2121, 10, -4 },
              { -5487, 10, -4 },
              { 8454, 10, -4 },
              { -13493, 10, -4 },
              { -6357, 10, -4 },
              { 14976, 10, -4 },
              { 18385, 10, -4 },
              { -415, 10, -3 },
              { -3362, 10, -4 },
              { 12187, 10, -4 },
              { 7796, 10, -4 },
              { -13579, 10, -4 },
              { 2448, 10, -4 },
              { -1178, 10, -3 },
              { -30685, 10, -4 },
              { -26724, 10, -4 },
              { -28722, 10, -4 },
              { -11505, 10, -4 },
              { -7178, 10, -4 },
              { 11588, 10, -4 },
              { 14966, 10, -4 },
              { -165, 10, -4 },
              { -6836, 10, -4 },
              { -17062, 10, -4 },
              { -17518, 10, -4 },
              { 17078, 10, -4 },
              { -12183, 10, -4 },
              { 9653, 10, -4 },
              { -2807, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BCF9400000001"
              },
              {
                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 { 549019, 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 { 50834, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10622 236 18128521860059594079",
                  "10940486 97 18339648823761172917",
                  "11315621 136 18261954179768602067",
                  "117089 54 18196936780617797935",
                  "12107183 9 18267592308414138257",
                  "12166972 35 18412263943356267408",
                  "12516196 113 18261957349891731826",
                  "13009979 54 18272377442414428120",
                  "13533116 47 18339924925944662944",
                  "13540713 5 18270413779646859313",
                  "13911987 19 16879377557552096098",
                  "14068700 675 18412821378576630386",
                  "14117953 113 18341891832541071189",
                  "14251764 30 18129381497874443270",
                  "14784336 7 18270688700619852096",
                  "15250474 111 18343299310224972471",
                  "15728490 51 18272365400101544214",
                  "15842332 3 18270141066266243625",
                  "1813 80 18262810549228845334",
                  "18222031 100 18261105245470157202",
                  "18681886 176 18410285921800663906",
                  "19319366 153 17691965281770332357",
                  "21049683 271 17968107430040401764",
                  "21424621 283 9006758888262062694",
                  "21781055 127 17058678212832841369",
                  "23559900 14 18343574157976870513",
                  "23622692 118 18341889710257624583",
                  "24771293 8 18410853275113778896",
                  "249057 3 18335701586340517157",
                  "25147074 1 18341066163137586585",
                  "3004659 81 18336538391782225795",
                  "312423 11 18338528512060060217",
                  "314194 84 18187088313021832402",
                  "4149490 64 18042686285755514931",
                  "5104073 3 17917153905188277627",
                  "67856867 119 18340768242556935161",
                  "9981440 41 17758964010056570408"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51026, 10, -2 },
                  { 1639, 10, -2 },
                  { 44, 10, -1 },
                  { 149, 10, -2 },
                  { 527, 10, -2 },
                  { 287, 10, -2 },
                  { -45, 10, -2 },
                  { -1586, 10, -2 },
                  { -29, 10, -2 },
                  { 34, 10, -1 },
                  { -215, 10, -2 },
                  { -3, 10, -2 },
                  { 44, 10, -2 },
                  { -381, 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 { 1040682, 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 { 2975, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              172,
              151,
              140,
              179,
              156,
              139,
              121,
              123,
              286,
              153,
              229,
              75,
              210,
              260,
              114,
              285,
              258,
              107,
              279,
              197,
              178,
              68,
              169,
              26,
              57,
              66,
              58,
              168,
              63,
              161,
              170,
              227,
              20,
              48,
              207,
              208,
              165,
              215,
              94,
              12,
              77,
              34,
              263,
              71,
              110,
              92,
              290,
              175,
              230,
              2,
              220,
              262,
              149,
              251,
              61,
              127,
              70,
              62,
              95,
              248,
              44,
              21,
              228,
              198,
              13,
              194,
              185,
              147,
              144,
              244,
              47,
              88,
              46,
              113,
              91,
              32,
              138,
              23,
              256,
              137,
              101,
              134,
              240,
              154,
              36,
              203,
              222,
              119,
              162,
              225,
              188,
              265,
              217,
              43,
              195,
              108,
              100,
              186,
              183,
              124,
              249,
              174,
              29,
              278,
              158,
              202,
              99,
              52,
              73,
              159,
              116,
              281,
              130,
              84,
              74,
              102,
              177,
              53,
              264,
              171,
              250,
              54,
              82,
              271,
              241,
              69,
              268,
              60,
              143,
              93,
              103,
              72,
              133,
              163,
              104,
              287,
              280,
              40,
              67,
              164,
              247,
              204,
              192,
              17,
              131,
              283,
              257,
              233,
              209,
              152,
              96,
              245,
              157,
              252,
              282,
              226,
              243,
              128,
              273,
              206,
              5,
              277,
              37,
              6,
              242,
              125,
              135,
              239,
              31,
              80,
              65,
              142,
              25,
              122,
              106,
              83,
              270,
              275,
              236,
              51,
              81,
              181,
              211,
              38,
              199,
              213,
              205,
              59,
              118,
              79,
              55,
              120,
              7,
              182,
              274,
              141,
              76,
              254,
              155,
              219,
              39,
              193,
              49,
              187,
              98,
              105,
              115,
              216,
              4,
              56,
              3,
              235,
              255,
              201,
              288,
              238,
              261,
              126,
              160,
              45,
              246,
              35,
              42,
              253,
              10,
              173,
              146,
              223,
              148,
              136,
              221,
              85,
              86,
              289,
              11,
              166,
              272,
              18,
              15,
              231,
              218,
              129,
              284,
              16,
              189,
              224,
              111,
              89,
              237,
              87,
              212,
              24,
              112,
              30,
              267,
              90,
              234,
              180,
              78,
              22,
              117,
              259,
              19,
              196,
              33,
              9,
              8,
              41,
              28,
              190,
              145,
              176,
              184,
              266,
              269,
              27,
              132,
              276,
              150,
              214,
              200,
              64,
              191,
              167,
              232,
              97,
              14,
              50,
              109
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 -0.18",
          "11 0.57",
          "13 0.3",
          "16 -0.05",
          "19 -0.01",
          "2 -0.57",
          "20 0.03",
          "21 0.12",
          "22 0.62",
          "23 -0.15",
          "24 -0.15",
          "25 0.18",
          "26 -0.15",
          "3 -0.57",
          "36 0.4",
          "4 -0.87",
          "43 0.37",
          "44 0.15",
          "5 -0.73",
          "51 0.37",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.55",
          "8 0.43"
        }
      },
      {
        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 { 92, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "3 12 17 18 hydrophobe",
          "3 9 14 15 hydrophobe",
          "5 6 19 20 21 22 rings",
          "6 20 21 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}