PC-Compounds ::= {
  {
    id {
      id cid 60193780
    },
    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 {
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        21,
        59,
        22,
        28,
        31,
        9,
        10,
        14,
        12,
        18,
        22,
        17,
        20,
        24,
        29,
        33,
        9,
        10,
        12,
        13,
        35,
        36,
        37,
        38,
        14,
        15,
        16,
        39,
        40,
        41,
        17,
        19,
        42,
        43,
        16,
        44,
        45,
        46,
        47,
        18,
        21,
        48,
        20,
        23,
        25,
        49,
        50,
        26,
        27,
        51,
        52,
        53,
        54,
        28,
        55,
        29,
        56,
        57,
        28,
        58,
        30,
        32,
        60,
        61,
        62,
        63,
        34,
        64,
        34,
        65,
        66
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 5,
        top 21,
        bottom 17,
        below 48,
        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 {
              { -23481, 10, -4 },
              { -32689, 10, -4 },
              { 59707, 10, -4 },
              { 9609, 10, -4 },
              { -1472, 10, -3 },
              { 13673, 10, -4 },
              { -49877, 10, -4 },
              { 6142, 10, -4 },
              { 4975, 10, -4 },
              { 15146, 10, -4 },
              { 21019, 10, -4 },
              { -6763, 10, -4 },
              { 12951, 10, -4 },
              { 17453, 10, -4 },
              { 34001, 10, -4 },
              { 32221, 10, -4 },
              { 5584, 10, -4 },
              { -873, 10, -3 },
              { 25811, 10, -4 },
              { 26034, 10, -4 },
              { -1032, 10, -3 },
              { -27515, 10, -4 },
              { 37329, 10, -4 },
              { 9849, 10, -4 },
              { 3724, 10, -3 },
              { -35209, 10, -4 },
              { 48594, 10, -4 },
              { 48546, 10, -4 },
              { -48798, 10, -4 },
              { -59382, 10, -4 },
              { 59031, 10, -4 },
              { -71875, 10, -4 },
              { -62174, 10, -4 },
              { -73383, 10, -4 },
              { 11589, 10, -4 },
              { -513, 10, -3 },
              { 13084, 10, -4 },
              { 25941, 10, -4 },
              { 12429, 10, -4 },
              { -12557, 10, -4 },
              { -4416, 10, -4 },
              { 11774, 10, -4 },
              { 26486, 10, -4 },
              { 40653, 10, -4 },
              { 34137, 10, -4 },
              { 3115, 10, -3 },
              { 37827, 10, -4 },
              { -13833, 10, -4 },
              { -3485, 10, -4 },
              { -8637, 10, -4 },
              { 37634, 10, -4 },
              { 13732, 10, -4 },
              { -1003, 10, -4 },
              { 14121, 10, -4 },
              { 36666, 10, -4 },
              { -29757, 10, -4 },
              { -36236, 10, -4 },
              { 57448, 10, -4 },
              { -24323, 10, -4 },
              { -58104, 10, -4 },
              { 51511, 10, -4 },
              { 57565, 10, -4 },
              { 68735, 10, -4 },
              { -8042, 10, -3 },
              { -62819, 10, -4 },
              { -83026, 10, -4 }
            },
            y {
              { -2532, 10, -3 },
              { 12596, 10, -4 },
              { -27433, 10, -4 },
              { 31645, 10, -4 },
              { -1171, 10, -4 },
              { -24533, 10, -4 },
              { -2397, 10, -4 },
              { 11383, 10, -4 },
              { 1979, 10, -3 },
              { 22888, 10, -4 },
              { 52833, 10, -4 },
              { 10117, 10, -4 },
              { -2435, 10, -4 },
              { 40363, 10, -4 },
              { 59717, 10, -4 },
              { 52476, 10, -4 },
              { -13823, 10, -4 },
              { -14778, 10, -4 },
              { -6137, 10, -4 },
              { -20154, 10, -4 },
              { -20331, 10, -4 },
              { 1401, 10, -4 },
              { 665, 10, -4 },
              { -38462, 10, -4 },
              { -27576, 10, -4 },
              { -10427, 10, -4 },
              { -6645, 10, -4 },
              { -20556, 10, -4 },
              { -6211, 10, -4 },
              { -6398, 10, -4 },
              { -41666, 10, -4 },
              { -2411, 10, -4 },
              { 1409, 10, -4 },
              { 1582, 10, -4 },
              { 16609, 10, -4 },
              { 2076, 10, -3 },
              { 26395, 10, -4 },
              { 21284, 10, -4 },
              { 59048, 10, -4 },
              { 19408, 10, -4 },
              { 8046, 10, -4 },
              { 43403, 10, -4 },
              { 35323, 10, -4 },
              { 55333, 10, -4 },
              { 70546, 10, -4 },
              { 58436, 10, -4 },
              { 43315, 10, -4 },
              { -21376, 10, -4 },
              { -28629, 10, -4 },
              { -12742, 10, -4 },
              { 11502, 10, -4 },
              { -43885, 10, -4 },
              { -39537, 10, -4 },
              { -42453, 10, -4 },
              { -38376, 10, -4 },
              { -1464, 10, -3 },
              { -18207, 10, -4 },
              { -131, 10, -3 },
              { -2879, 10, -3 },
              { -9509, 10, -4 },
              { -45631, 10, -4 },
              { -45229, 10, -4 },
              { -45491, 10, -4 },
              { -241, 10, -3 },
              { 4431, 10, -4 },
              { 4731, 10, -4 }
            },
            z {
              { -25654, 10, -4 },
              { -3593, 10, -4 },
              { 12678, 10, -4 },
              { -421, 10, -4 },
              { -9023, 10, -4 },
              { -3485, 10, -4 },
              { 18927, 10, -4 },
              { -5886, 10, -4 },
              { 7063, 10, -4 },
              { -10954, 10, -4 },
              { 211, 10, -4 },
              { -14263, 10, -4 },
              { -3827, 10, -4 },
              { 7634, 10, -4 },
              { 3256, 10, -4 },
              { -9767, 10, -4 },
              { -606, 10, -3 },
              { -10139, 10, -4 },
              { 847, 10, -4 },
              { 793, 10, -4 },
              { -24282, 10, -4 },
              { -3976, 10, -4 },
              { 5327, 10, -4 },
              { -4541, 10, -4 },
              { 472, 10, -3 },
              { 1362, 10, -4 },
              { 9288, 10, -4 },
              { 8945, 10, -4 },
              { 6002, 10, -4 },
              { -2941, 10, -4 },
              { 12107, 10, -4 },
              { 1681, 10, -4 },
              { 23058, 10, -4 },
              { 14914, 10, -4 },
              { 15232, 10, -4 },
              { 11182, 10, -4 },
              { -2113, 10, -3 },
              { -10264, 10, -4 },
              { -2025, 10, -4 },
              { -14039, 10, -4 },
              { -24765, 10, -4 },
              { 16517, 10, -4 },
              { 11319, 10, -4 },
              { 10591, 10, -4 },
              { 3019, 10, -4 },
              { -18748, 10, -4 },
              { -11138, 10, -4 },
              { -3079, 10, -4 },
              { -26292, 10, -4 },
              { -31985, 10, -4 },
              { 5849, 10, -4 },
              { 4121, 10, -4 },
              { -4607, 10, -4 },
              { -13773, 10, -4 },
              { 4301, 10, -4 },
              { 9888, 10, -4 },
              { -6223, 10, -4 },
              { 12663, 10, -4 },
              { -34698, 10, -4 },
              { -13254, 10, -4 },
              { 19015, 10, -4 },
              { 1854, 10, -4 },
              { 15441, 10, -4 },
              { -5019, 10, -4 },
              { 33458, 10, -4 },
              { 18732, 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 "03967BF400000001"
              },
              {
                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 { 1107248, 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 { 61081, 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 {
                  "10162869 55 18131347502591002735",
                  "10693767 8 11602811398314343280",
                  "1100329 8 18270115845906648622",
                  "11297750 10 17968649432990265397",
                  "11445158 3 18412256242511645621",
                  "12633257 1 18409456886376994371",
                  "13140716 1 18267020746671220335",
                  "13257819 101 13542175040244045595",
                  "13540713 5 17985536986815696023",
                  "13782708 43 17530684290866636763",
                  "14400156 96 18043254737889239501",
                  "14790565 3 17761212524125341036",
                  "14849402 71 18410859901224975664",
                  "14955137 171 18410576167327458854",
                  "15347590 135 18115009828927589834",
                  "15927050 60 17907863147575667254",
                  "17980427 23 17417794176098409967",
                  "19319366 153 18124320672789049437",
                  "20642791 268 18201715188819439334",
                  "20739085 24 17915477007805331511",
                  "21033648 29 17559090117824255291",
                  "21639891 77 17971179336041312500",
                  "21796203 349 18265355969991861498",
                  "21927370 108 18265896857167495762",
                  "21987483 16 18119541084055601019",
                  "24180151 248 17985565355671006206",
                  "244849 19 17604406579947325437",
                  "249057 25 17988927791214523665",
                  "25147074 1 17986945452689260895",
                  "3380486 145 18124284178667453798",
                  "3411729 13 18267872872298664573",
                  "4058900 60 18051148169992578841",
                  "4149490 64 18263085569899196267",
                  "44802255 64 11310902112586345034",
                  "4516262 110 18049432944912158765",
                  "469060 322 18196944270833618280",
                  "5252454 2 17984138429727406285",
                  "58083652 198 18264469750714080542",
                  "6009941 240 17532928290908501023",
                  "6058803 2 17985251122082118343",
                  "9896288 288 17545308688911628690"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66217, 10, -2 },
                  { 1439, 10, -2 },
                  { 685, 10, -2 },
                  { 167, 10, -2 },
                  { 236, 10, -1 },
                  { 1101, 10, -2 },
                  { 28, 10, -2 },
                  { -676, 10, -2 },
                  { -966, 10, -2 },
                  { -1592, 10, -2 },
                  { 0, 10, 0 },
                  { 162, 10, -2 },
                  { -79, 10, -2 },
                  { -266, 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 { 1445686, 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 { 3618, 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,
              45,
              9,
              16,
              63,
              12,
              5,
              32,
              57,
              48,
              46,
              56,
              47,
              6,
              55,
              26,
              50,
              33,
              41,
              24,
              17,
              18,
              62,
              61,
              64,
              15,
              35,
              27,
              42,
              53,
              14,
              37,
              65,
              20,
              54,
              19,
              59,
              49,
              7,
              38,
              58,
              29,
              43,
              8,
              40,
              4,
              30,
              21,
              44,
              3,
              60,
              28,
              39,
              51,
              23,
              10,
              34,
              36,
              31,
              11,
              22,
              25,
              52,
              2,
              13
            }
          }
        }
      }
    },
    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 {
          "46",
          "1 -0.68",
          "10 0.21",
          "11 -0.19",
          "12 0.3",
          "13 -0.16",
          "14 0.37",
          "15 -0.2",
          "16 -0.2",
          "17 -0.33",
          "18 0.48",
          "2 -0.57",
          "20 -0.15",
          "21 0.28",
          "22 0.57",
          "23 -0.15",
          "24 0.26",
          "25 -0.15",
          "26 0.2",
          "27 -0.15",
          "28 0.08",
          "29 0.17",
          "3 -0.36",
          "30 -0.15",
          "31 0.28",
          "32 -0.15",
          "33 0.16",
          "34 -0.15",
          "39 0.1",
          "4 -0.69",
          "44 0.1",
          "45 0.1",
          "46 0.1",
          "47 0.1",
          "5 -0.66",
          "51 0.15",
          "55 0.15",
          "58 0.15",
          "59 0.4",
          "6 0.05",
          "60 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.62",
          "8 0.16",
          "9 0.21"
        }
      },
      {
        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 { 88, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 6 cation",
          "1 7 acceptor",
          "4 4 8 9 10 rings",
          "5 6 13 17 19 20 rings",
          "6 19 20 23 25 27 28 rings",
          "6 5 8 12 13 17 18 rings",
          "6 7 29 30 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 3
    }
  }
}