PC-Compounds ::= {
  {
    id {
      id cid 68302207
    },
    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
      },
      element {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        32,
        32,
        33
      },
      aid2 {
        5,
        10,
        21,
        7,
        22,
        5,
        8,
        13,
        14,
        7,
        12,
        17,
        18,
        11,
        7,
        15,
        19,
        20,
        10,
        25,
        11,
        16,
        23,
        24,
        26,
        34,
        22,
        27,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        30,
        55,
        56,
        29,
        57,
        58,
        59,
        60,
        61,
        62,
        28,
        63,
        31,
        64,
        32,
        65,
        31,
        66,
        33,
        67,
        68,
        69,
        70,
        71,
        33,
        72,
        73
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 1,
        lbottom 3,
        right 11,
        rtop 9,
        rbottom 34,
        parity any,
        type planar
      },
      planar {
        left 15,
        ltop 6,
        lbottom 41,
        right 16,
        rtop 9,
        rbottom 42,
        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,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73
        },
        conformers {
          {
            x {
              { 29983, 10, -4 },
              { -2972, 10, -3 },
              { 33783, 10, -4 },
              { -39227, 10, -4 },
              { 25832, 10, -4 },
              { -14657, 10, -4 },
              { -27567, 10, -4 },
              { 42569, 10, -4 },
              { 8209, 10, -4 },
              { 39826, 10, -4 },
              { 16628, 10, -4 },
              { -48842, 10, -4 },
              { 42436, 10, -4 },
              { 24527, 10, -4 },
              { -5911, 10, -4 },
              { -575, 10, -4 },
              { -44634, 10, -4 },
              { -35136, 10, -4 },
              { -17901, 10, -4 },
              { -8299, 10, -4 },
              { 25463, 10, -4 },
              { -42675, 10, -4 },
              { 17857, 10, -4 },
              { -1255, 10, -4 },
              { 52003, 10, -4 },
              { 46611, 10, -4 },
              { -61655, 10, -4 },
              { 58813, 10, -4 },
              { -49234, 10, -4 },
              { 37115, 10, -4 },
              { 56139, 10, -4 },
              { -68333, 10, -4 },
              { -62172, 10, -4 },
              { 14904, 10, -4 },
              { 3628, 10, -3 },
              { 48803, 10, -4 },
              { 49045, 10, -4 },
              { 17872, 10, -4 },
              { 18238, 10, -4 },
              { 30261, 10, -4 },
              { -3735, 10, -4 },
              { -3198, 10, -4 },
              { -55317, 10, -4 },
              { -44247, 10, -4 },
              { -40404, 10, -4 },
              { -30289, 10, -4 },
              { -43912, 10, -4 },
              { -28324, 10, -4 },
              { -8614, 10, -4 },
              { -24595, 10, -4 },
              { -21002, 10, -4 },
              { 925, 10, -4 },
              { -15091, 10, -4 },
              { -5674, 10, -4 },
              { 17955, 10, -4 },
              { 21248, 10, -4 },
              { 18817, 10, -4 },
              { 28157, 10, -4 },
              { 14173, 10, -4 },
              { -8189, 10, -4 },
              { 4274, 10, -4 },
              { -7283, 10, -4 },
              { 54083, 10, -4 },
              { 44486, 10, -4 },
              { -66434, 10, -4 },
              { 66232, 10, -4 },
              { -44508, 10, -4 },
              { 41923, 10, -4 },
              { 44726, 10, -4 },
              { 33453, 10, -4 },
              { 61442, 10, -4 },
              { -78402, 10, -4 },
              { -67541, 10, -4 }
            },
            y {
              { -5376, 10, -4 },
              { 13851, 10, -4 },
              { 9496, 10, -4 },
              { -8198, 10, -4 },
              { -2734, 10, -4 },
              { -4034, 10, -4 },
              { 1159, 10, -4 },
              { 12826, 10, -4 },
              { -21277, 10, -4 },
              { 3745, 10, -4 },
              { -9231, 10, -4 },
              { 227, 10, -3 },
              { 5765, 10, -4 },
              { 21288, 10, -4 },
              { -6675, 10, -4 },
              { -18449, 10, -4 },
              { -1553, 10, -3 },
              { -17838, 10, -4 },
              { -16235, 10, -4 },
              { 6895, 10, -4 },
              { -15725, 10, -4 },
              { 14767, 10, -4 },
              { -33159, 10, -4 },
              { -24702, 10, -4 },
              { 22889, 10, -4 },
              { 4726, 10, -4 },
              { 104, 10, -3 },
              { 2385, 10, -3 },
              { 26355, 10, -4 },
              { -24519, 10, -4 },
              { 14843, 10, -4 },
              { 12679, 10, -4 },
              { 25238, 10, -4 },
              { -5597, 10, -4 },
              { 2998, 10, -4 },
              { 14139, 10, -4 },
              { -2703, 10, -4 },
              { 18949, 10, -4 },
              { 23993, 10, -4 },
              { 3021, 10, -3 },
              { 2069, 10, -4 },
              { -27306, 10, -4 },
              { -17679, 10, -4 },
              { -9425, 10, -4 },
              { -25427, 10, -4 },
              { -12585, 10, -4 },
              { -22947, 10, -4 },
              { -25655, 10, -4 },
              { -19448, 10, -4 },
              { -13913, 10, -4 },
              { -25119, 10, -4 },
              { 3307, 10, -4 },
              { 10081, 10, -4 },
              { 15833, 10, -4 },
              { -22591, 10, -4 },
              { -1102, 10, -3 },
              { -38853, 10, -4 },
              { -30499, 10, -4 },
              { -40343, 10, -4 },
              { -16475, 10, -4 },
              { -26758, 10, -4 },
              { -33583, 10, -4 },
              { 29868, 10, -4 },
              { -1529, 10, -4 },
              { -8642, 10, -4 },
              { 31659, 10, -4 },
              { 36071, 10, -4 },
              { -21324, 10, -4 },
              { -25468, 10, -4 },
              { -34641, 10, -4 },
              { 15848, 10, -4 },
              { 12029, 10, -4 },
              { 34175, 10, -4 }
            },
            z {
              { -2456, 10, -4 },
              { -6322, 10, -4 },
              { 15991, 10, -4 },
              { -4633, 10, -4 },
              { 10612, 10, -4 },
              { -14212, 10, -4 },
              { -8449, 10, -4 },
              { 4016, 10, -4 },
              { 13752, 10, -4 },
              { -639, 10, -3 },
              { 17861, 10, -4 },
              { 313, 10, -4 },
              { 28107, 10, -4 },
              { 19283, 10, -4 },
              { -2116, 10, -4 },
              { 1583, 10, -4 },
              { -16881, 10, -4 },
              { 6474, 10, -4 },
              { -22926, 10, -4 },
              { -22886, 10, -4 },
              { -11508, 10, -4 },
              { -962, 10, -4 },
              { 11813, 10, -4 },
              { 2545, 10, -3 },
              { 2573, 10, -4 },
              { -18438, 10, -4 },
              { 5403, 10, -4 },
              { -9561, 10, -4 },
              { 2847, 10, -4 },
              { -15622, 10, -4 },
              { -19979, 10, -4 },
              { 9267, 10, -4 },
              { 7999, 10, -4 },
              { 27989, 10, -4 },
              { 36739, 10, -4 },
              { 31192, 10, -4 },
              { 25888, 10, -4 },
              { 27668, 10, -4 },
              { 10712, 10, -4 },
              { 22057, 10, -4 },
              { 4006, 10, -4 },
              { -4172, 10, -4 },
              { -15428, 10, -4 },
              { -2597, 10, -3 },
              { -18663, 10, -4 },
              { 14785, 10, -4 },
              { 10616, 10, -4 },
              { 3042, 10, -4 },
              { -27885, 10, -4 },
              { -31245, 10, -4 },
              { -17439, 10, -4 },
              { -27601, 10, -4 },
              { -30884, 10, -4 },
              { -17092, 10, -4 },
              { -8402, 10, -4 },
              { -20492, 10, -4 },
              { 21162, 10, -4 },
              { 9342, 10, -4 },
              { 4394, 10, -4 },
              { 27603, 10, -4 },
              { 347, 10, -2 },
              { 23185, 10, -4 },
              { 10608, 10, -4 },
              { -26995, 10, -4 },
              { 6403, 10, -4 },
              { -10986, 10, -4 },
              { 1883, 10, -4 },
              { -24882, 10, -4 },
              { -7803, 10, -4 },
              { -17759, 10, -4 },
              { -29413, 10, -4 },
              { 13302, 10, -4 },
              { 11065, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0412357F00000005"
              },
              {
                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 { 1473145, 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 { 50927, 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 {
                  "10674148 151 18410302415493439052",
                  "10721379 63 17632015256955248902",
                  "11070050 100 17894630327176764050",
                  "11135609 201 18114461257580597532",
                  "11578080 2 18041580125813971102",
                  "11720765 8 17274545305144746326",
                  "11991303 11 16128644276860539421",
                  "12166972 35 9655571907481518031",
                  "12422481 6 16370996382716512423",
                  "12596602 18 18336272254360335785",
                  "12633046 712 14332560215142712759",
                  "13617811 41 17198791363246406135",
                  "14341114 328 18187079564020066489",
                  "14840074 17 17167867486650137693",
                  "14849402 71 18041559131834350754",
                  "15001296 14 17775557655091416105",
                  "15163728 17 18260832639627806138",
                  "15183329 4 16415490345485309856",
                  "15210252 30 18339927112600533320",
                  "15297060 5 18261121802532367712",
                  "16992828 155 15465745743418802944",
                  "17349148 13 9078834138419459645",
                  "19315092 285 10881398746913589684",
                  "19377110 9 17095525106279075349",
                  "19438510 23 17970632011991459564",
                  "1979834 28 16878231865913460639",
                  "20626108 58 9943802300733756546",
                  "20775438 99 11526218297316098229",
                  "21033648 29 17846492668667464408",
                  "21458453 9 15141819468815231761",
                  "21623969 137 14490190531148535644",
                  "21716022 299 16886121772450894450",
                  "21756936 100 18338230578372999826",
                  "22149856 69 14346368823295716769",
                  "22393880 68 17203324580830839390",
                  "23559900 14 17630884889929069087",
                  "3004659 81 14261360163081316340",
                  "3729539 64 15626237783632708773",
                  "376196 1 15837857656258986330",
                  "38570 142 18336839627586726800",
                  "392239 28 16950840422566606732",
                  "394071 54 17749398065647485341",
                  "4098825 35 18342182150586594062",
                  "469060 322 14491590317020120902",
                  "508180 173 17988649648631704232",
                  "5252454 2 18409437085849207333",
                  "57527293 21 16950558891866383547",
                  "5776283 40 18128826433486765328",
                  "6523845 18 16950287269882441374",
                  "7808743 9 18115027532059758410",
                  "960060 61 13326850067352029136"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66916, 10, -2 },
                  { 1546, 10, -2 },
                  { 32, 10, -1 },
                  { 246, 10, -2 },
                  { 1038, 10, -2 },
                  { 49, 10, -2 },
                  { 28, 10, -2 },
                  { -1231, 10, -2 },
                  { -83, 10, -2 },
                  { -56, 10, -2 },
                  { 76, 10, -2 },
                  { -232, 10, -2 },
                  { 58, 10, -2 },
                  { -114, 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 { 1446645, 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 { 3693, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              4,
              14,
              13,
              16,
              31,
              17,
              23,
              22,
              3,
              7,
              26,
              30,
              21,
              12,
              11,
              6,
              34,
              24,
              32,
              9,
              37,
              28,
              2,
              35,
              15,
              25,
              33,
              36,
              20,
              29,
              19,
              27,
              18,
              1,
              10,
              8
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.57",
          "10 0.1",
          "11 -0.29",
          "12 -0.14",
          "15 -0.29",
          "16 -0.29",
          "2 -0.63",
          "21 0.37",
          "22 0.18",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 0.28",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 0.15",
          "4 0.2",
          "41 0.15",
          "42 0.15",
          "5 -0.04",
          "6 0.2",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 0.33",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "8 -0.14",
          "9 0.28"
        }
      },
      {
        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 { 56, 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 1 cation",
          "1 2 acceptor",
          "3 3 13 14 hydrophobe",
          "3 4 17 18 hydrophobe",
          "3 6 19 20 hydrophobe",
          "3 9 23 24 hydrophobe",
          "5 1 3 5 8 10 rings",
          "5 2 4 7 12 22 rings",
          "6 12 22 27 29 32 33 rings",
          "6 8 10 25 26 28 31 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}