PC-Compounds ::= {
  {
    id {
      id cid 57245674
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        20,
        3,
        5,
        8,
        9,
        4,
        22,
        23,
        6,
        24,
        25,
        7,
        10,
        7,
        26,
        27,
        11,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        34,
        35,
        36,
        37,
        13,
        38,
        14,
        15,
        39,
        40,
        41,
        16,
        42,
        17,
        43,
        18,
        44,
        19,
        20,
        21,
        45,
        46,
        47,
        48,
        49
      },
      order {
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 5,
        lbottom 34,
        right 12,
        rtop 13,
        rbottom 38,
        parity any,
        type planar
      },
      planar {
        left 13,
        ltop 12,
        lbottom 14,
        right 15,
        rtop 16,
        rbottom 42,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 15,
        lbottom 43,
        right 17,
        rtop 18,
        rbottom 44,
        parity any,
        type planar
      },
      planar {
        left 18,
        ltop 17,
        lbottom 20,
        right 19,
        rtop 21,
        rbottom 45,
        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
        },
        conformers {
          {
            x {
              { -56858, 10, -4 },
              { 43486, 10, -4 },
              { 5753, 10, -3 },
              { 57262, 10, -4 },
              { 32561, 10, -4 },
              { 48022, 10, -4 },
              { 34828, 10, -4 },
              { 40154, 10, -4 },
              { 44654, 10, -4 },
              { 19619, 10, -4 },
              { 2494, 10, -3 },
              { 7971, 10, -4 },
              { -5478, 10, -4 },
              { -6435, 10, -4 },
              { -16083, 10, -4 },
              { -30154, 10, -4 },
              { -3992, 10, -3 },
              { -54199, 10, -4 },
              { -63732, 10, -4 },
              { -59588, 10, -4 },
              { -78581, 10, -4 },
              { 64677, 10, -4 },
              { 61405, 10, -4 },
              { 67366, 10, -4 },
              { 53966, 10, -4 },
              { 53158, 10, -4 },
              { 46158, 10, -4 },
              { 38864, 10, -4 },
              { 30876, 10, -4 },
              { 48101, 10, -4 },
              { 36022, 10, -4 },
              { 45633, 10, -4 },
              { 5347, 10, -3 },
              { 19673, 10, -4 },
              { 19912, 10, -4 },
              { 17541, 10, -4 },
              { 302, 10, -2 },
              { 8099, 10, -4 },
              { -132, 10, -3 },
              { -16674, 10, -4 },
              { -1855, 10, -4 },
              { -14202, 10, -4 },
              { -32715, 10, -4 },
              { -37192, 10, -4 },
              { -60584, 10, -4 },
              { -66519, 10, -4 },
              { -82975, 10, -4 },
              { -82811, 10, -4 },
              { -81745, 10, -4 }
            },
            y {
              { 19335, 10, -4 },
              { 9174, 10, -4 },
              { 2565, 10, -4 },
              { -11931, 10, -4 },
              { -128, 10, -4 },
              { -2001, 10, -3 },
              { -13269, 10, -4 },
              { 12539, 10, -4 },
              { 22419, 10, -4 },
              { 6069, 10, -4 },
              { -22924, 10, -4 },
              { 23, 10, -4 },
              { 5526, 10, -4 },
              { 19393, 10, -4 },
              { -2088, 10, -4 },
              { 1285, 10, -4 },
              { -7139, 10, -4 },
              { -4515, 10, -4 },
              { -13204, 10, -4 },
              { 8155, 10, -4 },
              { -11276, 10, -4 },
              { 8158, 10, -4 },
              { 2946, 10, -4 },
              { -16164, 10, -4 },
              { -12663, 10, -4 },
              { -22134, 10, -4 },
              { -29674, 10, -4 },
              { 3506, 10, -4 },
              { 18327, 10, -4 },
              { 18536, 10, -4 },
              { 2898, 10, -3 },
              { 20555, 10, -4 },
              { 28113, 10, -4 },
              { 15874, 10, -4 },
              { -28756, 10, -4 },
              { -18121, 10, -4 },
              { -29996, 10, -4 },
              { -9656, 10, -4 },
              { 26639, 10, -4 },
              { 22992, 10, -4 },
              { 19674, 10, -4 },
              { -12005, 10, -4 },
              { 10988, 10, -4 },
              { -16875, 10, -4 },
              { -2283, 10, -3 },
              { 6781, 10, -4 },
              { -17853, 10, -4 },
              { -1402, 10, -3 },
              { -1025, 10, -4 }
            },
            z {
              { -228, 10, -4 },
              { -3635, 10, -4 },
              { -3018, 10, -4 },
              { -752, 10, -3 },
              { 2145, 10, -4 },
              { 1466, 10, -4 },
              { 4655, 10, -4 },
              { -18353, 10, -4 },
              { 4296, 10, -4 },
              { 4477, 10, -4 },
              { 10772, 10, -4 },
              { 1655, 10, -4 },
              { 3675, 10, -4 },
              { 9536, 10, -4 },
              { 213, 10, -4 },
              { 1271, 10, -4 },
              { -251, 10, -3 },
              { -1829, 10, -4 },
              { -5713, 10, -4 },
              { 398, 10, -3 },
              { -5338, 10, -4 },
              { -9188, 10, -4 },
              { 726, 10, -3 },
              { -7142, 10, -4 },
              { -17947, 10, -4 },
              { 10932, 10, -4 },
              { -3384, 10, -4 },
              { -24413, 10, -4 },
              { -1914, 10, -3 },
              { -22935, 10, -4 },
              { 274, 10, -3 },
              { 15054, 10, -4 },
              { 1108, 10, -4 },
              { 9092, 10, -4 },
              { 2996, 10, -4 },
              { 17224, 10, -4 },
              { 17303, 10, -4 },
              { -3317, 10, -4 },
              { 31, 10, -2 },
              { 10725, 10, -4 },
              { 19487, 10, -4 },
              { -3922, 10, -4 },
              { 5342, 10, -4 },
              { -6565, 10, -4 },
              { -9729, 10, -4 },
              { 12467, 10, -4 },
              { 2224, 10, -4 },
              { -1506, 10, -3 },
              { -3271, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03697FEA00000001"
              },
              {
                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 { 523341, 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 { 25373, 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 {
                  "10299344 5 18412829084170192575",
                  "10595046 47 18409449167814107801",
                  "10693767 8 18194407689515561718",
                  "11524674 6 15913326927704336815",
                  "12107183 9 17617377282064714249",
                  "12166972 35 18130506427071152689",
                  "12236239 1 18412827971140439301",
                  "125118 31 9150904888359726103",
                  "12516196 113 18060135453288081393",
                  "12730499 353 17458350723509568514",
                  "12788726 201 17988648445660663281",
                  "13073987 5 18411416216065620521",
                  "13533116 47 18409449159530043994",
                  "13668630 136 18059860549384675263",
                  "13685833 64 18131070463534819539",
                  "13836976 161 18333736823470340766",
                  "14251752 14 18339641144728639809",
                  "14251764 18 18343867719571683603",
                  "14461889 52 18265890448638622490",
                  "14528608 73 18409167718385349547",
                  "14933364 13 18410012135416740745",
                  "15183329 4 18410290290378223123",
                  "15348495 7 13326560909022107079",
                  "15475509 35 14692303794243659388",
                  "17492 89 18126285238422760454",
                  "17834072 33 18411981356019625137",
                  "17844677 252 18342742927234199113",
                  "18222031 100 16988843895224519897",
                  "20281389 69 18409730639134336585",
                  "20645477 70 18410292476321826542",
                  "21150785 3 18202002179008879005",
                  "21267235 1 18272655631872804814",
                  "21315763 28 18412261740143259735",
                  "220451 1 18341899589114974123",
                  "221357 26 18187362125465579028",
                  "22956985 138 16914558549042894086",
                  "23081809 10 18411984654871116937",
                  "23522609 53 18056226698421879713",
                  "23536379 177 18410012122299600457",
                  "23559900 14 18334294309676573152",
                  "239999 70 18341896286285396206",
                  "2871803 45 18334296453255377466",
                  "29717793 49 18273220772681300158",
                  "3004659 81 18408039594039063914",
                  "335352 9 18261117375207238046",
                  "3411729 13 16772371028362583616",
                  "34797466 226 17489032668275698093",
                  "351380 3 18131628993745470687",
                  "397830 11 13613658809677372815",
                  "4073 2 18114747156246912627",
                  "4325135 7 18260546740655101335",
                  "465052 167 17918276462945840790",
                  "6327066 14 17608102180748323292",
                  "999808 66 18260839241588814811"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4263, 10, -1 },
                  { 1973, 10, -2 },
                  { 213, 10, -2 },
                  { 1, 10, 0 },
                  { 2946, 10, -2 },
                  { 1, 10, -2 },
                  { 22, 10, -2 },
                  { -384, 10, -2 },
                  { 451, 10, -2 },
                  { -162, 10, -2 },
                  { -37, 10, -2 },
                  { -8, 10, -1 },
                  { 11, 10, -2 },
                  { -115, 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 { 854214, 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 { 2508, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              8,
              17,
              22,
              23,
              11,
              6,
              20,
              9,
              3,
              18,
              4,
              24,
              5,
              10,
              13,
              21,
              14,
              2,
              16,
              19,
              7,
              12
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.57",
          "10 -0.15",
          "11 0.14",
          "12 -0.15",
          "13 -0.14",
          "14 0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.01",
          "19 -0.29",
          "2 0.14",
          "20 0.5",
          "21 0.14",
          "34 0.15",
          "38 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.06",
          "5 -0.14",
          "6 0.14",
          "7 -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 { 58, 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 {
          "5",
          "1 1 acceptor",
          "1 14 hydrophobe",
          "1 21 hydrophobe",
          "3 2 8 9 hydrophobe",
          "6 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 0,
      bond-chiral-undef 4,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}