PC-Compounds ::= {
  {
    id {
      id cid 67825837
    },
    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
      },
      element {
        o,
        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,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        14,
        41,
        3,
        4,
        5,
        9,
        6,
        16,
        17,
        7,
        18,
        19,
        10,
        20,
        21,
        8,
        22,
        23,
        8,
        24,
        25,
        26,
        27,
        12,
        28,
        11,
        29,
        30,
        13,
        31,
        32,
        14,
        33,
        15,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 2,
        lbottom 28,
        right 12,
        rtop 33,
        rbottom 14,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { -6911, 10, -4 },
              { 8519, 10, -4 },
              { 19419, 10, -4 },
              { 11287, 10, -4 },
              { -5248, 10, -4 },
              { 33634, 10, -4 },
              { 25501, 10, -4 },
              { 3597, 10, -3 },
              { 8206, 10, -4 },
              { -16276, 10, -4 },
              { -29926, 10, -4 },
              { 6008, 10, -4 },
              { -41162, 10, -4 },
              { 5759, 10, -4 },
              { -54781, 10, -4 },
              { 18383, 10, -4 },
              { 18167, 10, -4 },
              { 4483, 10, -4 },
              { 969, 10, -3 },
              { -5431, 10, -4 },
              { -7239, 10, -4 },
              { 35533, 10, -4 },
              { 40841, 10, -4 },
              { 27042, 10, -4 },
              { 26885, 10, -4 },
              { 45977, 10, -4 },
              { 35689, 10, -4 },
              { 9695, 10, -4 },
              { -16642, 10, -4 },
              { -14874, 10, -4 },
              { -30009, 10, -4 },
              { -31699, 10, -4 },
              { 441, 10, -3 },
              { -41039, 10, -4 },
              { -39598, 10, -4 },
              { 13508, 10, -4 },
              { 7369, 10, -4 },
              { -56797, 10, -4 },
              { -5536, 10, -3 },
              { -62665, 10, -4 },
              { -6732, 10, -4 }
            },
            y {
              { 39688, 10, -4 },
              { -476, 10, -3 },
              { -518, 10, -3 },
              { -15802, 10, -4 },
              { -7145, 10, -4 },
              { -4672, 10, -4 },
              { -15297, 10, -4 },
              { -1564, 10, -3 },
              { 881, 10, -3 },
              { -643, 10, -3 },
              { -909, 10, -3 },
              { 2028, 10, -3 },
              { -8077, 10, -4 },
              { 33698, 10, -4 },
              { -10383, 10, -4 },
              { -14513, 10, -4 },
              { 2899, 10, -4 },
              { -15126, 10, -4 },
              { -25676, 10, -4 },
              { -17041, 10, -4 },
              { 62, 10, -4 },
              { 5128, 10, -4 },
              { -579, 10, -3 },
              { -23829, 10, -4 },
              { -6278, 10, -4 },
              { -14562, 10, -4 },
              { -25423, 10, -4 },
              { 9287, 10, -4 },
              { 3369, 10, -4 },
              { -13936, 10, -4 },
              { -19065, 10, -4 },
              { -1842, 10, -4 },
              { 20211, 10, -4 },
              { 1829, 10, -4 },
              { -15457, 10, -4 },
              { 4009, 10, -3 },
              { 33057, 10, -4 },
              { -2942, 10, -4 },
              { -20331, 10, -4 },
              { -9626, 10, -4 },
              { 48465, 10, -4 }
            },
            z {
              { 1735, 10, -4 },
              { -2517, 10, -4 },
              { -13471, 10, -4 },
              { 7943, 10, -4 },
              { -8928, 10, -4 },
              { -7825, 10, -4 },
              { 13594, 10, -4 },
              { 2509, 10, -4 },
              { 4096, 10, -4 },
              { 1529, 10, -4 },
              { -4838, 10, -4 },
              { -2491, 10, -4 },
              { 5475, 10, -4 },
              { 4069, 10, -4 },
              { -879, 10, -4 },
              { -19181, 10, -4 },
              { -20782, 10, -4 },
              { 16505, 10, -4 },
              { 3409, 10, -4 },
              { -13693, 10, -4 },
              { -16965, 10, -4 },
              { -329, 10, -3 },
              { -16008, 10, -4 },
              { 20304, 10, -4 },
              { 19667, 10, -4 },
              { 6844, 10, -4 },
              { -2449, 10, -4 },
              { 1486, 10, -3 },
              { 6403, 10, -4 },
              { 9364, 10, -4 },
              { -9399, 10, -4 },
              { -1288, 10, -3 },
              { -13238, 10, -4 },
              { 10169, 10, -4 },
              { 13428, 10, -4 },
              { -273, 10, -4 },
              { 14877, 10, -4 },
              { -865, 10, -3 },
              { -541, 10, -3 },
              { 6675, 10, -4 },
              { 5919, 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 "040AF0AD00000001"
              },
              {
                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 { 180106, 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 { 25372, 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 {
                  "13052359 8 17759794854141648301",
                  "13134695 92 18410288142446240933",
                  "13538477 17 17974005046865066964",
                  "14252887 29 18272656727158439886",
                  "14344429 50 18410014381009527015",
                  "15490181 8 17403163198306029288",
                  "15906896 17 17693076488430706652",
                  "17041 49 18412829092633429299",
                  "18785283 64 17900542585777718881",
                  "19078846 21 18410015395127918569",
                  "20097449 115 18412259532255944873",
                  "20233049 118 18334296452812369919",
                  "20339313 130 18342181093681682495",
                  "20369508 70 18335414712252207755",
                  "20671657 1 18196376046676174581",
                  "20671657 53 18413111662715985211",
                  "21041028 32 18411979152638547013",
                  "21524375 3 17405137916778860573",
                  "22112679 90 18270138819612900904",
                  "2255824 54 18268147737431177751",
                  "23402539 116 18272647909490153263",
                  "23557571 272 18270402685745878950",
                  "31174 14 18263354953671692471",
                  "3250762 1 17543927049255445058",
                  "3286 77 18260261975965699687",
                  "4175511 71 18413672426335770023",
                  "58734987 43 18410293639767100074",
                  "6438718 38 17700684065809116557",
                  "68521 5 18339366245098777228",
                  "7164475 11 18193003625539116502",
                  "7364860 26 18196935684903965925",
                  "7495541 125 18261961863897390515",
                  "81228 2 18124323709272178000"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 30282, 10, -2 },
                  { 721, 10, -2 },
                  { 325, 10, -2 },
                  { 107, 10, -2 },
                  { 1096, 10, -2 },
                  { 574, 10, -2 },
                  { 4, 10, -2 },
                  { -553, 10, -2 },
                  { -11, 10, -2 },
                  { -82, 10, -2 },
                  { -77, 10, -2 },
                  { -61, 10, -2 },
                  { -35, 10, -2 },
                  { -34, 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 { 583842, 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 { 1836, 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 {
              1,
              11,
              26,
              36,
              30,
              31,
              48,
              50,
              40,
              35,
              41,
              53,
              39,
              23,
              51,
              33,
              6,
              49,
              18,
              52,
              27,
              32,
              9,
              21,
              42,
              14,
              17,
              16,
              45,
              20,
              8,
              4,
              12,
              43,
              38,
              34,
              22,
              28,
              29,
              2,
              47,
              3,
              7,
              44,
              5,
              25,
              15,
              19,
              13,
              24,
              10,
              46,
              37
            }
          }
        }
      }
    },
    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 {
          "8",
          "1 -0.68",
          "12 -0.29",
          "14 0.42",
          "2 0.14",
          "28 0.15",
          "33 0.15",
          "41 0.4",
          "9 -0.29"
        }
      },
      {
        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 { 72, 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 1 donor",
          "1 15 hydrophobe",
          "4 5 10 11 13 hydrophobe",
          "6 2 3 4 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}