PC-Compounds ::= {
  {
    id {
      id cid 54748913
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 5,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        5,
        6,
        7,
        24,
        13,
        43,
        14,
        17,
        10,
        14,
        18,
        21,
        22,
        38,
        11,
        15,
        13,
        16,
        13,
        14,
        17,
        19,
        30,
        20,
        31,
        23,
        32,
        33,
        34,
        20,
        35,
        36,
        23,
        26,
        24,
        25,
        37,
        27,
        28,
        39,
        40,
        41,
        42,
        29,
        44,
        29,
        45,
        46
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 21,
        ltop 9,
        lbottom 26,
        right 23,
        rtop 37,
        rbottom 17,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { -54823, 10, -4 },
              { 14342, 10, -4 },
              { 26195, 10, -4 },
              { 8166, 10, -4 },
              { -48455, 10, -4 },
              { -66418, 10, -4 },
              { -57153, 10, -4 },
              { 40331, 10, -4 },
              { -28588, 10, -4 },
              { 43189, 10, -4 },
              { 34299, 10, -4 },
              { 19554, 10, -4 },
              { 22204, 10, -4 },
              { 28941, 10, -4 },
              { 54704, 10, -4 },
              { 37145, 10, -4 },
              { 7381, 10, -4 },
              { 49653, 10, -4 },
              { 57373, 10, -4 },
              { 48593, 10, -4 },
              { -16597, 10, -4 },
              { -3093, 10, -3 },
              { -5354, 10, -4 },
              { -42589, 10, -4 },
              { -21377, 10, -4 },
              { -16466, 10, -4 },
              { -44695, 10, -4 },
              { -23483, 10, -4 },
              { -35142, 10, -4 },
              { 61876, 10, -4 },
              { 30515, 10, -4 },
              { 50329, 10, -4 },
              { 59468, 10, -4 },
              { 46311, 10, -4 },
              { 66305, 10, -4 },
              { 50601, 10, -4 },
              { -5099, 10, -4 },
              { -36765, 10, -4 },
              { -12353, 10, -4 },
              { -7703, 10, -4 },
              { -25147, 10, -4 },
              { -16942, 10, -4 },
              { 2006, 10, -3 },
              { -53612, 10, -4 },
              { -16083, 10, -4 },
              { -36779, 10, -4 }
            },
            y {
              { -3773, 10, -4 },
              { 6457, 10, -4 },
              { -27826, 10, -4 },
              { -30276, 10, -4 },
              { -12816, 10, -4 },
              { 3479, 10, -4 },
              { -9615, 10, -4 },
              { -9561, 10, -4 },
              { -7421, 10, -4 },
              { 2989, 10, -4 },
              { 807, 10, -3 },
              { -11352, 10, -4 },
              { 436, 10, -4 },
              { -16977, 10, -4 },
              { 10398, 10, -4 },
              { 20441, 10, -4 },
              { -18982, 10, -4 },
              { -14804, 10, -4 },
              { 22636, 10, -4 },
              { 27662, 10, -4 },
              { -13711, 10, -4 },
              { 5432, 10, -4 },
              { -1177, 10, -3 },
              { 8408, 10, -4 },
              { 15358, 10, -4 },
              { -23685, 10, -4 },
              { 21308, 10, -4 },
              { 28259, 10, -4 },
              { 31234, 10, -4 },
              { 6885, 10, -4 },
              { 24914, 10, -4 },
              { -7816, 10, -4 },
              { -16296, 10, -4 },
              { -24445, 10, -4 },
              { 28213, 10, -4 },
              { 37202, 10, -4 },
              { -4568, 10, -4 },
              { -12453, 10, -4 },
              { 13539, 10, -4 },
              { -22503, 10, -4 },
              { -22305, 10, -4 },
              { -33928, 10, -4 },
              { 9215, 10, -4 },
              { 23987, 10, -4 },
              { 3601, 10, -3 },
              { 41282, 10, -4 }
            },
            z {
              { 679, 10, -3 },
              { -17661, 10, -4 },
              { 13326, 10, -4 },
              { -10155, 10, -4 },
              { 16466, 10, -4 },
              { 12197, 10, -4 },
              { -649, 10, -3 },
              { 11284, 10, -4 },
              { -8177, 10, -4 },
              { 5081, 10, -4 },
              { -4519, 10, -4 },
              { -2124, 10, -4 },
              { -8053, 10, -4 },
              { 8144, 10, -4 },
              { 8345, 10, -4 },
              { -10624, 10, -4 },
              { -5556, 10, -4 },
              { 21253, 10, -4 },
              { 2204, 10, -4 },
              { -7286, 10, -4 },
              { -10087, 10, -4 },
              { -3206, 10, -4 },
              { -2935, 10, -4 },
              { 3849, 10, -4 },
              { -5393, 10, -4 },
              { -21395, 10, -4 },
              { 8717, 10, -4 },
              { -525, 10, -4 },
              { 653, 10, -3 },
              { 1571, 10, -3 },
              { -17983, 10, -4 },
              { 2965, 10, -3 },
              { 16646, 10, -4 },
              { 25192, 10, -4 },
              { 4861, 10, -4 },
              { -12068, 10, -4 },
              { 5196, 10, -4 },
              { -11441, 10, -4 },
              { -11152, 10, -4 },
              { -27855, 10, -4 },
              { -27958, 10, -4 },
              { -17556, 10, -4 },
              { -25021, 10, -4 },
              { 14303, 10, -4 },
              { -2296, 10, -4 },
              { 10315, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034366F100000001"
              },
              {
                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 { 1069885, 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 { 60989, 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 {
                  "10670039 82 18340498798200463076",
                  "11796584 16 11386372504089322354",
                  "12403259 118 18338510825184184289",
                  "12422481 6 18190175694053349468",
                  "12555020 224 8574434193285490593",
                  "12596602 18 17967809453203020001",
                  "12788726 201 18056464274041862527",
                  "12892183 10 18260269620527276239",
                  "12925494 130 17838341779161604665",
                  "12978246 48 18413387622543796256",
                  "13583140 156 17606104096487401559",
                  "13782708 43 15502646054158325930",
                  "14294032 229 17846494855433345079",
                  "14341114 328 18342739628392944917",
                  "1454969 45 18201435918099974503",
                  "14739800 52 18056176189901488208",
                  "14840074 17 18271812354363475405",
                  "14849402 71 18186523207580104624",
                  "14950920 106 17967525740453441682",
                  "14955137 171 18120655730578213582",
                  "15003188 33 11167944653808220883",
                  "15183329 4 7853568071740485371",
                  "19319366 153 18408598188779804130",
                  "19377110 9 18411416224222927865",
                  "20715895 44 17762894364768029713",
                  "20739085 24 17822289059924593388",
                  "21302155 148 18343866602121038105",
                  "21864079 5 18342174427697247756",
                  "22149856 69 17916602960032510283",
                  "23559900 14 17909281191300882959",
                  "38570 142 18042423464143446420",
                  "392239 28 18190192354705952371",
                  "44802255 64 16983796205906156484",
                  "50009960 94 17320167599089434643",
                  "5104073 3 18261399893032800905",
                  "6700243 42 16979868784039661726",
                  "7808743 9 18202281450261133094",
                  "960060 61 10592035860573273122"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55548, 10, -2 },
                  { 1472, 10, -2 },
                  { 351, 10, -2 },
                  { 156, 10, -2 },
                  { 476, 10, -2 },
                  { 71, 10, -2 },
                  { -8, 10, -2 },
                  { 612, 10, -2 },
                  { -607, 10, -2 },
                  { -82, 10, -2 },
                  { 27, 10, -2 },
                  { -4, 10, -1 },
                  { -79, 10, -2 },
                  { -23, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1199583, 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 { 3059, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              194,
              236,
              83,
              94,
              137,
              161,
              125,
              206,
              16,
              99,
              197,
              10,
              233,
              131,
              186,
              163,
              38,
              223,
              100,
              224,
              37,
              82,
              222,
              116,
              179,
              205,
              108,
              228,
              187,
              25,
              81,
              147,
              240,
              104,
              142,
              113,
              219,
              173,
              211,
              35,
              229,
              52,
              117,
              63,
              53,
              12,
              183,
              65,
              210,
              56,
              168,
              128,
              191,
              170,
              209,
              231,
              220,
              176,
              169,
              9,
              221,
              196,
              165,
              73,
              141,
              88,
              129,
              31,
              15,
              234,
              138,
              21,
              124,
              97,
              55,
              41,
              190,
              92,
              181,
              202,
              87,
              188,
              177,
              145,
              14,
              59,
              23,
              207,
              212,
              146,
              44,
              189,
              156,
              19,
              158,
              134,
              84,
              90,
              109,
              160,
              78,
              133,
              98,
              195,
              135,
              171,
              68,
              167,
              50,
              77,
              180,
              60,
              151,
              200,
              74,
              150,
              216,
              238,
              70,
              198,
              95,
              26,
              155,
              48,
              193,
              237,
              230,
              115,
              126,
              130,
              122,
              29,
              153,
              139,
              127,
              241,
              112,
              47,
              239,
              120,
              79,
              7,
              185,
              204,
              22,
              182,
              148,
              140,
              218,
              166,
              6,
              24,
              39,
              4,
              45,
              192,
              27,
              64,
              119,
              36,
              235,
              80,
              208,
              111,
              215,
              33,
              58,
              154,
              227,
              107,
              66,
              49,
              11,
              143,
              17,
              203,
              217,
              101,
              34,
              172,
              106,
              121,
              174,
              136,
              86,
              213,
              105,
              175,
              102,
              75,
              51,
              69,
              28,
              67,
              152,
              144,
              157,
              232,
              2,
              18,
              89,
              226,
              199,
              40,
              5,
              91,
              54,
              103,
              61,
              13,
              123,
              93,
              43,
              8,
              114,
              118,
              159,
              72,
              20,
              57,
              3,
              85,
              132,
              162,
              149,
              164,
              62,
              201,
              214,
              184,
              42,
              225,
              71,
              96,
              32,
              30,
              76,
              178,
              110,
              46
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 1.46",
          "10 0.12",
          "11 0.03",
          "12 0.03",
          "13 0.05",
          "14 0.62",
          "15 -0.15",
          "16 -0.15",
          "17 0.54",
          "18 0.3",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 -0.04",
          "22 0.1",
          "23 -0.14",
          "24 -0.01",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.4",
          "39 0.15",
          "4 -0.57",
          "43 0.45",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.82",
          "6 -0.82",
          "7 -0.82",
          "8 -0.48",
          "9 -0.6"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "12",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 cation",
          "1 9 donor",
          "4 1 5 6 7 anion",
          "6 10 11 15 16 19 20 rings",
          "6 22 24 25 27 28 29 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 18
    }
  }
}