PC-Compounds ::= {
  {
    id {
      id cid 71400775
    },
    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
      },
      element {
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        3,
        5,
        10,
        4,
        5,
        6,
        8,
        13,
        14,
        7,
        15,
        16,
        17,
        9,
        18,
        12,
        19,
        11,
        20,
        11,
        21,
        22,
        23,
        24
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 5,
        below 6,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -11653, 10, -4 },
              { 10645, 10, -4 },
              { -10787, 10, -4 },
              { -20934, 10, -4 },
              { 3656, 10, -4 },
              { -15408, 10, -4 },
              { 8767, 10, -4 },
              { -21002, 10, -4 },
              { 219, 10, -2 },
              { 23377, 10, -4 },
              { 29414, 10, -4 },
              { -17974, 10, -4 },
              { -19161, 10, -4 },
              { -31098, 10, -4 },
              { -25753, 10, -4 },
              { -9113, 10, -4 },
              { -14868, 10, -4 },
              { 2981, 10, -4 },
              { -23914, 10, -4 },
              { 2628, 10, -3 },
              { 28806, 10, -4 },
              { 39671, 10, -4 },
              { -18316, 10, -4 },
              { -15105, 10, -4 }
            },
            y {
              { 21823, 10, -4 },
              { 5863, 10, -4 },
              { 8941, 10, -4 },
              { -2177, 10, -4 },
              { 3798, 10, -4 },
              { 1585, 10, -3 },
              { -2566, 10, -4 },
              { -14065, 10, -4 },
              { -71, 10, -2 },
              { 1317, 10, -4 },
              { -5161, 10, -4 },
              { -26523, 10, -4 },
              { -5563, 10, -4 },
              { 1996, 10, -4 },
              { 19395, 10, -4 },
              { 24507, 10, -4 },
              { 9064, 10, -4 },
              { -4053, 10, -4 },
              { -12402, 10, -4 },
              { -12125, 10, -4 },
              { 3077, 10, -4 },
              { -8609, 10, -4 },
              { -34689, 10, -4 },
              { -28792, 10, -4 }
            },
            z {
              { 13405, 10, -4 },
              { -11091, 10, -4 },
              { 521, 10, -4 },
              { 4449, 10, -4 },
              { 294, 10, -4 },
              { -12469, 10, -4 },
              { 1149, 10, -3 },
              { -4795, 10, -4 },
              { 10968, 10, -4 },
              { -11228, 10, -4 },
              { -571, 10, -4 },
              { -972, 10, -4 },
              { 14744, 10, -4 },
              { 45, 10, -2 },
              { -11693, 10, -4 },
              { -14867, 10, -4 },
              { -21054, 10, -4 },
              { 20536, 10, -4 },
              { -15129, 10, -4 },
              { 1954, 10, -3 },
              { -20455, 10, -4 },
              { -1201, 10, -4 },
              { -8101, 10, -4 },
              { 9235, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04417D4700000001"
              },
              {
                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 { 297231, 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 { 15223, 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 {
                  "12202030 40 17632026290135194358",
                  "12423570 1 15037005246137578865",
                  "12716758 59 18058174912302067874",
                  "12932764 1 18114752538257431556",
                  "14128692 85 18188486998816987942",
                  "14817 1 16913736234572122179",
                  "15775835 57 17968387740484810860",
                  "15852999 172 18053360133530283030",
                  "16945 1 18411135818413395009",
                  "20082192 1 18335989649190067308",
                  "20711985 344 18272376368988705555",
                  "21930827 45 17773326646638948777",
                  "23557571 272 18272932756390562096",
                  "276578 36 17482006540061259617",
                  "305870 269 17334222225543030497",
                  "5084963 1 18041005007500392280",
                  "7364860 26 17336469009219704371",
                  "81228 2 18131356284760036225"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 24384, 10, -2 },
                  { 38, 10, -1 },
                  { 22, 10, -1 },
                  { 134, 10, -2 },
                  { 197, 10, -2 },
                  { 6, 10, -1 },
                  { 1, 10, -2 },
                  { 113, 10, -2 },
                  { 27, 10, -2 },
                  { -217, 10, -2 },
                  { -24, 10, -2 },
                  { 22, 10, -2 },
                  { -49, 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 { 4838, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 146, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              20,
              28,
              37,
              5,
              39,
              35,
              7,
              17,
              18,
              34,
              14,
              40,
              8,
              16,
              41,
              36,
              32,
              21,
              3,
              13,
              12,
              22,
              26,
              23,
              24,
              25,
              19,
              10,
              9,
              4,
              11,
              15,
              31,
              2,
              30,
              27,
              6,
              38,
              33,
              29
            }
          }
        }
      }
    },
    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 {
          "18",
          "1 -0.29",
          "10 0.16",
          "11 -0.15",
          "12 -0.3",
          "18 0.15",
          "19 0.15",
          "2 -0.62",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "3 0.43",
          "4 0.14",
          "5 0.17",
          "7 -0.15",
          "8 -0.29",
          "9 -0.15"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        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 {
          "3",
          "1 12 hydrophobe",
          "1 2 acceptor",
          "6 2 5 7 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}