PC-Compounds ::= {
  {
    id {
      id cid 52835371
    },
    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
      },
      element {
        cl,
        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,
        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,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        15,
        16,
        25,
        10,
        13,
        15,
        17,
        18,
        25,
        16,
        24,
        49,
        19,
        20,
        26,
        10,
        11,
        16,
        32,
        33,
        34,
        12,
        35,
        36,
        13,
        37,
        38,
        39,
        40,
        15,
        21,
        22,
        23,
        19,
        41,
        42,
        20,
        43,
        44,
        45,
        46,
        47,
        48,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        25,
        59,
        60,
        27,
        28,
        29,
        61,
        30,
        62,
        31,
        63,
        31,
        64
      },
      order {
        single,
        double,
        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,
        single,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 16,
        below 32,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 104337, 10, -4 },
              { -75571, 10, -4 },
              { -21702, 10, -4 },
              { -4488, 10, -4 },
              { -578, 10, -2 },
              { 16932, 10, -4 },
              { -17196, 10, -4 },
              { 4571, 10, -3 },
              { -3982, 10, -3 },
              { -43412, 10, -4 },
              { -48491, 10, -4 },
              { -63339, 10, -4 },
              { -66455, 10, -4 },
              { -53847, 10, -4 },
              { -63438, 10, -4 },
              { -25382, 10, -4 },
              { 25823, 10, -4 },
              { 23383, 10, -4 },
              { 39664, 10, -4 },
              { 36812, 10, -4 },
              { -44844, 10, -4 },
              { -61873, 10, -4 },
              { -4551, 10, -3 },
              { -2867, 10, -4 },
              { 3009, 10, -4 },
              { 59542, 10, -4 },
              { 65159, 10, -4 },
              { 67778, 10, -4 },
              { 7901, 10, -3 },
              { 8163, 10, -3 },
              { 87246, 10, -4 },
              { -41659, 10, -4 },
              { -36652, 10, -4 },
              { -41355, 10, -4 },
              { -462, 10, -2 },
              { -46383, 10, -4 },
              { -69364, 10, -4 },
              { -66094, 10, -4 },
              { -77007, 10, -4 },
              { -64728, 10, -4 },
              { 26671, 10, -4 },
              { 2134, 10, -3 },
              { 2476, 10, -3 },
              { 16777, 10, -4 },
              { 45815, 10, -4 },
              { 38863, 10, -4 },
              { 41209, 10, -4 },
              { 35251, 10, -4 },
              { -21278, 10, -4 },
              { -46619, 10, -4 },
              { -46674, 10, -4 },
              { -3414, 10, -3 },
              { -68152, 10, -4 },
              { -68472, 10, -4 },
              { -55218, 10, -4 },
              { -49192, 10, -4 },
              { -348, 10, -2 },
              { -45964, 10, -4 },
              { -377, 10, -4 },
              { 487, 10, -4 },
              { 59041, 10, -4 },
              { 6373, 10, -3 },
              { 83253, 10, -4 },
              { 87926, 10, -4 }
            },
            y {
              { 6938, 10, -4 },
              { 14528, 10, -4 },
              { -26544, 10, -4 },
              { 4076, 10, -4 },
              { -43, 10, -4 },
              { -2944, 10, -4 },
              { -11547, 10, -4 },
              { 39, 10, -4 },
              { -14793, 10, -4 },
              { -2891, 10, -4 },
              { -26982, 10, -4 },
              { -23409, 10, -4 },
              { -11368, 10, -4 },
              { 23445, 10, -4 },
              { 12306, 10, -4 },
              { -18337, 10, -4 },
              { -11579, 10, -4 },
              { 6527, 10, -4 },
              { -13078, 10, -4 },
              { 11373, 10, -4 },
              { 2572, 10, -3 },
              { 36082, 10, -4 },
              { 19282, 10, -4 },
              { -13352, 10, -4 },
              { -325, 10, -3 },
              { 1669, 10, -4 },
              { 13939, 10, -4 },
              { -897, 10, -3 },
              { 15571, 10, -4 },
              { -7339, 10, -4 },
              { 4932, 10, -4 },
              { -12139, 10, -4 },
              { 5207, 10, -4 },
              { -543, 10, -3 },
              { -30821, 10, -4 },
              { -35136, 10, -4 },
              { -32004, 10, -4 },
              { -21122, 10, -4 },
              { -8657, 10, -4 },
              { -13798, 10, -4 },
              { -7022, 10, -4 },
              { -21466, 10, -4 },
              { 1332, 10, -4 },
              { 15065, 10, -4 },
              { -19053, 10, -4 },
              { -18519, 10, -4 },
              { 1813, 10, -3 },
              { 17024, 10, -4 },
              { -4762, 10, -4 },
              { 35734, 10, -4 },
              { 18993, 10, -4 },
              { 25655, 10, -4 },
              { 39133, 10, -4 },
              { 34628, 10, -4 },
              { 44479, 10, -4 },
              { 10195, 10, -4 },
              { 18111, 10, -4 },
              { 27047, 10, -4 },
              { -23519, 10, -4 },
              { -11426, 10, -4 },
              { 22379, 10, -4 },
              { -18606, 10, -4 },
              { 25177, 10, -4 },
              { -15704, 10, -4 }
            },
            z {
              { -995, 10, -4 },
              { -139, 10, -3 },
              { -6725, 10, -4 },
              { -5047, 10, -4 },
              { -4795, 10, -4 },
              { 599, 10, -4 },
              { 10502, 10, -4 },
              { -363, 10, -4 },
              { 3407, 10, -4 },
              { -551, 10, -3 },
              { 137, 10, -4 },
              { 692, 10, -4 },
              { -8152, 10, -4 },
              { 175, 10, -3 },
              { -1611, 10, -4 },
              { 1639, 10, -4 },
              { 8403, 10, -4 },
              { -8459, 10, -4 },
              { 2085, 10, -4 },
              { -3039, 10, -4 },
              { -10401, 10, -4 },
              { 4901, 10, -4 },
              { 13881, 10, -4 },
              { 10999, 10, -4 },
              { 1451, 10, -4 },
              { -51, 10, -3 },
              { 3024, 10, -4 },
              { -4191, 10, -4 },
              { 2873, 10, -4 },
              { -4342, 10, -4 },
              { -81, 10, -3 },
              { 13902, 10, -4 },
              { -3268, 10, -4 },
              { -16006, 10, -4 },
              { -989, 10, -3 },
              { 7163, 10, -4 },
              { -2447, 10, -4 },
              { 11063, 10, -4 },
              { -7104, 10, -4 },
              { -18703, 10, -4 },
              { 18344, 10, -4 },
              { 9689, 10, -4 },
              { -18022, 10, -4 },
              { -10309, 10, -4 },
              { 8924, 10, -4 },
              { -7407, 10, -4 },
              { -10477, 10, -4 },
              { 6232, 10, -4 },
              { 16867, 10, -4 },
              { -14561, 10, -4 },
              { -18847, 10, -4 },
              { -8066, 10, -4 },
              { -3557, 10, -4 },
              { 13538, 10, -4 },
              { 7228, 10, -4 },
              { 18767, 10, -4 },
              { 11959, 10, -4 },
              { 21635, 10, -4 },
              { 7855, 10, -4 },
              { 21218, 10, -4 },
              { 6083, 10, -4 },
              { -7157, 10, -4 },
              { 5681, 10, -4 },
              { -7267, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0326342B00000002"
              },
              {
                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 { 1043006, 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 { 45671, 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 {
                  "10029044 110 16661787634426798892",
                  "100830 39 18410856547071931469",
                  "10411042 1 17978510060455550047",
                  "10454371 7 18342177752171142345",
                  "10580692 12 18410575102296901590",
                  "10666366 153 18130798846014241748",
                  "10669705 176 18342178851946267238",
                  "10670039 82 18409161122106795633",
                  "10674148 151 18113897178999921464",
                  "10906281 52 17676783028136472778",
                  "10951579 204 18265351520849160388",
                  "11315181 36 18261109695262159775",
                  "11408170 108 15430578587124851408",
                  "12082328 90 18413105065372276007",
                  "12104220 1 18202003196721638361",
                  "12758862 11 18200027472999568051",
                  "13383665 225 18042424495220486316",
                  "13885169 127 18411419522858044422",
                  "13914758 101 18410012143948497506",
                  "14118638 360 18334287669778894539",
                  "14251764 18 17967247611414587610",
                  "14294032 229 17895189944700235708",
                  "14394314 77 18337676291939333761",
                  "150020 25 17989204846216557024",
                  "15021287 119 16950287316625610661",
                  "15183329 4 17822006519289850546",
                  "15276724 80 18114737127840719446",
                  "15289351 153 18336537271048982498",
                  "15328684 2 17895737535465296616",
                  "15461852 350 17703785950992340767",
                  "15510794 2 18272937108073336430",
                  "15604295 49 18270675493832722496",
                  "1577012 14 18261386719988204827",
                  "15890870 6 18337669708297060333",
                  "195137 175 18186527622622011892",
                  "21130935 74 18334573538887054858",
                  "21236236 1 18410573985942689991",
                  "21298829 104 18334014982389050074",
                  "21315763 28 18338234967887709102",
                  "21756936 100 17968100815838011403",
                  "21792961 116 17203615865813482106",
                  "24771293 8 18114184147002686788",
                  "395649 100 18334576866847924627",
                  "4073 2 18186525431761721986",
                  "4098825 35 18410291385373746650",
                  "44280117 145 18268992153734763991",
                  "44389302 135 10087380876899619324",
                  "444735 82 18337110198512677580",
                  "44555599 121 18041568030911759524",
                  "445580 204 18334012795981697395",
                  "44802255 64 17775283872448449351",
                  "4516262 110 17968650507464883063",
                  "5265222 85 18201996672391768558",
                  "5758199 1 17894630340335907234",
                  "58083652 198 15864354691764682756",
                  "5937810 71 18201726128185857073",
                  "59521270 166 18409448086273646966",
                  "59567204 34 18411418402251732633",
                  "5969126 39 14548740577478233323",
                  "6328613 192 18409729547410361536",
                  "6691757 9 16298109808287338850",
                  "99344 41 18411138022423123646"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6023, 10, -1 },
                  { 3053, 10, -2 },
                  { 302, 10, -2 },
                  { 92, 10, -2 },
                  { 5023, 10, -2 },
                  { 99, 10, -2 },
                  { 9, 10, -2 },
                  { 1043, 10, -2 },
                  { -242, 10, -2 },
                  { -791, 10, -2 },
                  { 21, 10, -2 },
                  { -59, 10, -2 },
                  { 9, 10, -2 },
                  { -35, 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 { 124667, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3451, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              52,
              103,
              28,
              171,
              126,
              91,
              179,
              68,
              143,
              166,
              175,
              14,
              96,
              174,
              16,
              112,
              172,
              160,
              57,
              33,
              141,
              124,
              85,
              149,
              38,
              182,
              11,
              74,
              94,
              86,
              130,
              87,
              77,
              76,
              111,
              147,
              116,
              146,
              106,
              155,
              159,
              3,
              144,
              161,
              145,
              177,
              23,
              34,
              26,
              24,
              162,
              44,
              7,
              125,
              134,
              158,
              178,
              84,
              54,
              17,
              170,
              82,
              127,
              105,
              93,
              165,
              169,
              148,
              72,
              45,
              35,
              66,
              55,
              173,
              21,
              90,
              78,
              41,
              154,
              117,
              95,
              97,
              137,
              12,
              107,
              108,
              89,
              184,
              19,
              168,
              32,
              73,
              59,
              49,
              50,
              139,
              99,
              30,
              142,
              167,
              29,
              20,
              138,
              156,
              6,
              40,
              131,
              69,
              114,
              104,
              58,
              113,
              88,
              183,
              1,
              48,
              71,
              75,
              47,
              109,
              80,
              98,
              122,
              15,
              129,
              164,
              101,
              118,
              136,
              181,
              140,
              83,
              180,
              53,
              67,
              46,
              39,
              13,
              70,
              128,
              110,
              56,
              150,
              119,
              163,
              37,
              92,
              42,
              176,
              5,
              64,
              31,
              115,
              43,
              152,
              25,
              60,
              153,
              8,
              79,
              4,
              100,
              9,
              102,
              81,
              63,
              132,
              27,
              61,
              133,
              157,
              135,
              10,
              36,
              123,
              120,
              62,
              121,
              65,
              151,
              51,
              18,
              22
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.18",
          "10 0.3",
          "13 0.3",
          "14 0.06",
          "15 0.57",
          "16 0.57",
          "17 0.3",
          "18 0.3",
          "19 0.37",
          "2 -0.57",
          "20 0.37",
          "24 0.36",
          "25 0.57",
          "26 0.1",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.18",
          "4 -0.57",
          "49 0.37",
          "5 -0.66",
          "6 -0.66",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.73",
          "8 -0.84",
          "9 0.06"
        }
      },
      {
        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 { 104, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "1 8 cation",
          "4 14 21 22 23 hydrophobe",
          "6 26 27 28 29 30 31 rings",
          "6 5 9 10 11 12 13 rings",
          "6 6 8 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}