PC-Compounds ::= {
  {
    id {
      id cid 70630242
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        2,
        3,
        4,
        5,
        7,
        27,
        28,
        7,
        8,
        10,
        11,
        9,
        16,
        14,
        15,
        12,
        17,
        13,
        18,
        13,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 25036, 10, -4 },
              { 9254, 10, -4 },
              { 26297, 10, -4 },
              { 27016, 10, -4 },
              { 34256, 10, -4 },
              { -10715, 10, -4 },
              { 2984, 10, -4 },
              { -18804, 10, -4 },
              { -25282, 10, -4 },
              { -16878, 10, -4 },
              { 1052, 10, -3 },
              { -9341, 10, -4 },
              { 4357, 10, -4 },
              { -25535, 10, -4 },
              { -33165, 10, -4 },
              { -1927, 10, -3 },
              { -27546, 10, -4 },
              { 21171, 10, -4 },
              { -14139, 10, -4 },
              { 10216, 10, -4 },
              { -35835, 10, -4 },
              { -19761, 10, -4 },
              { -21373, 10, -4 },
              { -29204, 10, -4 },
              { -4368, 10, -3 },
              { -32788, 10, -4 },
              { 35217, 10, -4 },
              { 36062, 10, -4 }
            },
            y {
              { -9407, 10, -4 },
              { -6847, 10, -4 },
              { -25475, 10, -4 },
              { -7041, 10, -4 },
              { -163, 10, -3 },
              { 6476, 10, -4 },
              { 5205, 10, -4 },
              { -504, 10, -3 },
              { -1339, 10, -3 },
              { 18922, 10, -4 },
              { 1638, 10, -3 },
              { 30097, 10, -4 },
              { 28827, 10, -4 },
              { -12018, 10, -4 },
              { -2506, 10, -3 },
              { -6838, 10, -4 },
              { 20092, 10, -4 },
              { 15946, 10, -4 },
              { 39788, 10, -4 },
              { 37531, 10, -4 },
              { -10755, 10, -4 },
              { -3472, 10, -4 },
              { -21007, 10, -4 },
              { -34447, 10, -4 },
              { -24182, 10, -4 },
              { -25692, 10, -4 },
              { -29554, 10, -4 },
              { -7473, 10, -4 }
            },
            z {
              { -597, 10, -4 },
              { -3042, 10, -4 },
              { -2046, 10, -4 },
              { 15281, 10, -4 },
              { -9531, 10, -4 },
              { -4154, 10, -4 },
              { -1857, 10, -4 },
              { -7916, 10, -4 },
              { 525, 10, -4 },
              { -2862, 10, -4 },
              { 1733, 10, -4 },
              { 729, 10, -4 },
              { 3026, 10, -4 },
              { 15502, 10, -4 },
              { -4792, 10, -4 },
              { -18637, 10, -4 },
              { -4617, 10, -4 },
              { 3681, 10, -4 },
              { 1739, 10, -4 },
              { 5833, 10, -4 },
              { 18998, 10, -4 },
              { 19135, 10, -4 },
              { 2017, 10, -3 },
              { -783, 10, -4 },
              { -1872, 10, -4 },
              { -15719, 10, -4 },
              { -1974, 10, -4 },
              { 19049, 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 "0435BB6200000002"
              },
              {
                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 { 41615, 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 { 30482, 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 17025155383002031019",
                  "12553582 1 18410578421979885663",
                  "12716758 59 17908413667593176688",
                  "13538477 17 18117281346202588468",
                  "14817 1 14173208282523167289",
                  "15502708 68 17545877595773088345",
                  "16945 1 18267859480411131685",
                  "20645476 183 17756998800345790172",
                  "20645477 70 17905033009157692495",
                  "20871998 184 18199753539937533637",
                  "20871998 22 18341047522725787941",
                  "21524375 3 17191780481300970101",
                  "2255824 54 17906459079579561373",
                  "23419403 2 17466174933956885460",
                  "23557571 272 18129940062523239316",
                  "23559900 14 17695901139142616998",
                  "23598291 2 17914070925849384911",
                  "23598294 1 18266474117340075690",
                  "23728640 28 17761764070771715259",
                  "257057 1 18338786892717954391",
                  "2748010 2 18341034311412238548",
                  "3071541 236 17975121059425183597",
                  "33824 294 17545032062820703703",
                  "54173680 148 18267584606798726302",
                  "576247 118 18263100923003370243",
                  "6338986 31 18339912801220168871",
                  "7364860 26 17980762962982819957",
                  "81228 2 18267010661819081265",
                  "8809292 202 17981602663559929942"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 28907, 10, -2 },
                  { 489, 10, -2 },
                  { 345, 10, -2 },
                  { 103, 10, -2 },
                  { 26, 10, -2 },
                  { 173, 10, -2 },
                  { -35, 10, -2 },
                  { -467, 10, -2 },
                  { -2, 10, -2 },
                  { -22, 10, -2 },
                  { -4, 10, -2 },
                  { 12, 10, -2 },
                  { -32, 10, -2 },
                  { 11, 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 { 578682, 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 { 1717, 10, -1 }
              }
            }
          }
        },
        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 {
              2,
              15,
              1,
              17,
              13,
              12,
              5,
              6,
              9,
              14,
              16,
              10,
              8,
              4,
              11,
              7,
              3
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 1.51",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.14",
          "15 0.14",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.35",
          "20 0.15",
          "27 0.5",
          "28 0.5",
          "3 -0.77",
          "4 -0.77",
          "5 -0.7",
          "6 0.03",
          "7 0.08",
          "8 -0.18",
          "9 -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 { 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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 9 14 15 hydrophobe",
          "4 1 3 4 5 anion",
          "6 6 7 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}