PC-Compounds ::= {
  {
    id {
      id cid 60187142
    },
    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
      },
      element {
        s,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        1,
        2,
        3,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39
      },
      aid2 {
        4,
        5,
        9,
        25,
        32,
        40,
        22,
        55,
        23,
        28,
        37,
        14,
        15,
        16,
        19,
        23,
        18,
        21,
        48,
        23,
        31,
        54,
        14,
        15,
        16,
        17,
        41,
        42,
        43,
        44,
        45,
        46,
        18,
        20,
        19,
        22,
        47,
        21,
        24,
        26,
        49,
        50,
        27,
        51,
        29,
        30,
        28,
        52,
        28,
        53,
        33,
        56,
        32,
        57,
        35,
        36,
        34,
        34,
        58,
        59,
        38,
        60,
        39,
        61,
        62,
        63,
        64,
        40,
        65,
        40,
        66
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 10,
        top 22,
        bottom 18,
        below 47,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 22429, 10, -4 },
              { 41121, 10, -4 },
              { -76097, 10, -4 },
              { 11718, 10, -4 },
              { 3612, 10, -3 },
              { -19626, 10, -4 },
              { -31076, 10, -4 },
              { 51298, 10, -4 },
              { 18348, 10, -4 },
              { -17111, 10, -4 },
              { 5872, 10, -4 },
              { -38432, 10, -4 },
              { 5904, 10, -4 },
              { 5631, 10, -4 },
              { 17095, 10, -4 },
              { -6727, 10, -4 },
              { 9871, 10, -4 },
              { 13, 10, -3 },
              { -14258, 10, -4 },
              { 21996, 10, -4 },
              { 19174, 10, -4 },
              { -17824, 10, -4 },
              { -29141, 10, -4 },
              { 35097, 10, -4 },
              { 22092, 10, -4 },
              { 28786, 10, -4 },
              { 44797, 10, -4 },
              { 41674, 10, -4 },
              { 11983, 10, -4 },
              { 31936, 10, -4 },
              { -48059, 10, -4 },
              { 31669, 10, -4 },
              { 11715, 10, -4 },
              { 21558, 10, -4 },
              { -4895, 10, -3 },
              { -56641, 10, -4 },
              { 47475, 10, -4 },
              { -58424, 10, -4 },
              { -66116, 10, -4 },
              { -67007, 10, -4 },
              { 6711, 10, -4 },
              { -2772, 10, -4 },
              { 13965, 10, -4 },
              { 26398, 10, -4 },
              { -1024, 10, -3 },
              { -4777, 10, -4 },
              { -20062, 10, -4 },
              { 1092, 10, -4 },
              { -10049, 10, -4 },
              { -27249, 10, -4 },
              { 37821, 10, -4 },
              { 25721, 10, -4 },
              { 54866, 10, -4 },
              { -38273, 10, -4 },
              { -21934, 10, -4 },
              { 4179, 10, -4 },
              { 39856, 10, -4 },
              { 3839, 10, -4 },
              { 21352, 10, -4 },
              { -42399, 10, -4 },
              { -5605, 10, -3 },
              { 56335, 10, -4 },
              { 44444, 10, -4 },
              { 39839, 10, -4 },
              { -59089, 10, -4 },
              { -72798, 10, -4 }
            },
            y {
              { 30565, 10, -4 },
              { 37636, 10, -4 },
              { 15971, 10, -4 },
              { 36475, 10, -4 },
              { 30995, 10, -4 },
              { -47852, 10, -4 },
              { 631, 10, -3 },
              { -39492, 10, -4 },
              { 14514, 10, -4 },
              { -11593, 10, -4 },
              { -34363, 10, -4 },
              { -10005, 10, -4 },
              { -3324, 10, -4 },
              { 10043, 10, -4 },
              { 3083, 10, -4 },
              { -6361, 10, -4 },
              { -15572, 10, -4 },
              { -24782, 10, -4 },
              { -24594, 10, -4 },
              { -19437, 10, -4 },
              { -31375, 10, -4 },
              { -36349, 10, -4 },
              { -4213, 10, -4 },
              { -1428, 10, -3 },
              { 37989, 10, -4 },
              { -38335, 10, -4 },
              { -21149, 10, -4 },
              { -33004, 10, -4 },
              { 47017, 10, -4 },
              { 3482, 10, -3 },
              { -3368, 10, -4 },
              { 40679, 10, -4 },
              { 52874, 10, -4 },
              { 49706, 10, -4 },
              { 1055, 10, -3 },
              { -10752, 10, -4 },
              { -51587, 10, -4 },
              { 17083, 10, -4 },
              { -4221, 10, -4 },
              { 9698, 10, -4 },
              { 9398, 10, -4 },
              { 16668, 10, -4 },
              { 6593, 10, -4 },
              { -2524, 10, -4 },
              { 2568, 10, -4 },
              { -14044, 10, -4 },
              { -25165, 10, -4 },
              { -4241, 10, -3 },
              { -38352, 10, -4 },
              { -34481, 10, -4 },
              { -5006, 10, -4 },
              { -47481, 10, -4 },
              { -17086, 10, -4 },
              { -20099, 10, -4 },
              { -55188, 10, -4 },
              { 49642, 10, -4 },
              { 27782, 10, -4 },
              { 59896, 10, -4 },
              { 54263, 10, -4 },
              { 16831, 10, -4 },
              { -21602, 10, -4 },
              { -55405, 10, -4 },
              { -59265, 10, -4 },
              { -4981, 10, -3 },
              { 27922, 10, -4 },
              { -9965, 10, -4 }
            },
            z {
              { -1913, 10, -3 },
              { 27909, 10, -4 },
              { 26032, 10, -4 },
              { -2692, 10, -3 },
              { -23895, 10, -4 },
              { -9631, 10, -4 },
              { -20106, 10, -4 },
              { 20572, 10, -4 },
              { -15162, 10, -4 },
              { -154, 10, -2 },
              { 3302, 10, -4 },
              { -5314, 10, -4 },
              { -16341, 10, -4 },
              { -8502, 10, -4 },
              { -24853, 10, -4 },
              { -24549, 10, -4 },
              { -7625, 10, -4 },
              { -4574, 10, -4 },
              { -8599, 10, -4 },
              { -1396, 10, -4 },
              { 5394, 10, -4 },
              { -17679, 10, -4 },
              { -13968, 10, -4 },
              { -553, 10, -4 },
              { -3098, 10, -4 },
              { 12828, 10, -4 },
              { 6849, 10, -4 },
              { 13426, 10, -4 },
              { 197, 10, -4 },
              { 6263, 10, -4 },
              { 2694, 10, -4 },
              { 18918, 10, -4 },
              { 12853, 10, -4 },
              { 22214, 10, -4 },
              { 2429, 10, -4 },
              { 10841, 10, -4 },
              { 27085, 10, -4 },
              { 10309, 10, -4 },
              { 18722, 10, -4 },
              { 18456, 10, -4 },
              { 2368, 10, -4 },
              { -10848, 10, -4 },
              { -3476, 10, -3 },
              { -26019, 10, -4 },
              { -29822, 10, -4 },
              { -32131, 10, -4 },
              { 673, 10, -4 },
              { 7121, 10, -4 },
              { -25134, 10, -4 },
              { -22937, 10, -4 },
              { -5495, 10, -4 },
              { 17751, 10, -4 },
              { 7433, 10, -4 },
              { -4243, 10, -4 },
              { -15581, 10, -4 },
              { -6883, 10, -4 },
              { 3857, 10, -4 },
              { 15425, 10, -4 },
              { 32069, 10, -4 },
              { -3481, 10, -4 },
              { 11142, 10, -4 },
              { 32264, 10, -4 },
              { 19884, 10, -4 },
              { 34734, 10, -4 },
              { 10158, 10, -4 },
              { 25069, 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 "0396620600000001"
              },
              {
                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 { 1021585, 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 { 76326, 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 {
                  "10439779 11 18198071287595702137",
                  "11028528 32 17979911932255914645",
                  "11070050 100 18192159402098212565",
                  "11331351 85 18124597474893914486",
                  "12788726 201 18194958540429390302",
                  "13008946 282 18413107265229306417",
                  "14739800 52 18057040427003533271",
                  "14955137 171 18265343815071351223",
                  "15347590 135 17822845365690969074",
                  "15475509 84 18121217580460604036",
                  "16096371 109 18263076794462878073",
                  "16989378 47 11098121245849309593",
                  "21591340 35 18269563904028662728",
                  "21796203 349 18189910728963040739",
                  "3552219 110 18117849807190193110",
                  "376196 1 17700429249050678460",
                  "44802255 64 13037177166706028874",
                  "4616759 239 17032719679562346650",
                  "508180 173 18125753242303240756",
                  "5252454 2 18265062512304445109",
                  "6703917 75 17393915141427770772",
                  "79837 15 17398941065324086250"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 76321, 10, -2 },
                  { 1277, 10, -2 },
                  { 881, 10, -2 },
                  { 294, 10, -2 },
                  { 265, 10, -1 },
                  { 49, 10, -1 },
                  { -5, 10, -2 },
                  { -221, 10, -2 },
                  { -1252, 10, -2 },
                  { -145, 10, -1 },
                  { -474, 10, -2 },
                  { -9, 10, -1 },
                  { 107, 10, -2 },
                  { -401, 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 { 1668097, 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 { 4204, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              77,
              35,
              79,
              97,
              107,
              108,
              48,
              49,
              95,
              65,
              50,
              37,
              68,
              86,
              6,
              57,
              82,
              75,
              62,
              55,
              12,
              34,
              74,
              100,
              15,
              17,
              98,
              36,
              38,
              102,
              22,
              76,
              63,
              109,
              83,
              19,
              8,
              85,
              67,
              26,
              80,
              47,
              103,
              99,
              45,
              61,
              89,
              23,
              73,
              44,
              28,
              40,
              71,
              93,
              60,
              58,
              31,
              53,
              101,
              91,
              72,
              66,
              41,
              43,
              94,
              27,
              46,
              64,
              51,
              92,
              32,
              33,
              20,
              42,
              3,
              87,
              90,
              56,
              4,
              106,
              81,
              88,
              24,
              54,
              105,
              14,
              96,
              104,
              10,
              18,
              5,
              11,
              16,
              21,
              7,
              39,
              69,
              78,
              25,
              9,
              70,
              2,
              84,
              30,
              29,
              52,
              13,
              59
            }
          }
        }
      }
    },
    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 {
          "53",
          "1 1.45",
          "10 -0.66",
          "11 0.03",
          "12 -0.55",
          "13 0.16",
          "14 0.31",
          "15 0.31",
          "16 0.3",
          "17 -0.16",
          "18 -0.33",
          "19 0.48",
          "2 -0.19",
          "21 -0.15",
          "22 0.28",
          "23 0.69",
          "24 -0.15",
          "25 -0.01",
          "26 -0.15",
          "27 -0.15",
          "28 0.08",
          "29 -0.15",
          "3 -0.19",
          "30 -0.15",
          "31 0.12",
          "32 0.19",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.28",
          "38 -0.15",
          "39 -0.15",
          "4 -0.65",
          "40 0.19",
          "48 0.27",
          "5 -0.65",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.37",
          "55 0.4",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.68",
          "60 0.15",
          "61 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.57",
          "8 -0.36",
          "9 -0.75"
        }
      },
      {
        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 { 82, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "15",
          "1 11 cation",
          "1 11 donor",
          "1 12 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 9 13 14 15 rings",
          "5 11 17 18 20 21 rings",
          "6 10 13 16 17 18 19 rings",
          "6 20 21 24 26 27 28 rings",
          "6 25 29 30 32 33 34 rings",
          "6 31 35 36 38 39 40 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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
    }
  }
}