PC-Compounds ::= {
  {
    id {
      id cid 71721504
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        20,
        20,
        20
      },
      aid2 {
        3,
        3,
        19,
        18,
        6,
        8,
        18,
        21,
        7,
        22,
        23,
        9,
        10,
        11,
        12,
        14,
        24,
        15,
        25,
        16,
        26,
        17,
        27,
        14,
        15,
        20,
        28,
        29,
        19,
        30,
        19,
        31,
        32,
        33,
        34
      },
      order {
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 18,
        below 21,
        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,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 40767, 10, -4 },
              { 43825, 10, -4 },
              { 37831, 10, -4 },
              { 5022, 10, -4 },
              { -4238, 10, -4 },
              { -15975, 10, -4 },
              { -22379, 10, -4 },
              { 6918, 10, -4 },
              { -17643, 10, -4 },
              { -33122, 10, -4 },
              { 10355, 10, -4 },
              { 1372, 10, -3 },
              { -34393, 10, -4 },
              { -2365, 10, -3 },
              { -39129, 10, -4 },
              { 20597, 10, -4 },
              { 23963, 10, -4 },
              { 946, 10, -4 },
              { 27401, 10, -4 },
              { -40817, 10, -4 },
              { -8285, 10, -4 },
              { -12674, 10, -4 },
              { -23601, 10, -4 },
              { -9433, 10, -4 },
              { -36889, 10, -4 },
              { 5141, 10, -4 },
              { 11217, 10, -4 },
              { -19887, 10, -4 },
              { -47478, 10, -4 },
              { 23001, 10, -4 },
              { 29047, 10, -4 },
              { -35867, 10, -4 },
              { -51441, 10, -4 },
              { -40215, 10, -4 }
            },
            y {
              { -23837, 10, -4 },
              { -18332, 10, -4 },
              { -1698, 10, -3 },
              { 46138, 10, -4 },
              { 21708, 10, -4 },
              { 18703, 10, -4 },
              { 5406, 10, -4 },
              { 1144, 10, -3 },
              { -5789, 10, -4 },
              { 4168, 10, -4 },
              { 3697, 10, -4 },
              { 9764, 10, -4 },
              { -19462, 10, -4 },
              { -18222, 10, -4 },
              { -8266, 10, -4 },
              { -5721, 10, -4 },
              { 346, 10, -4 },
              { 35395, 10, -4 },
              { -7396, 10, -4 },
              { -32758, 10, -4 },
              { 21365, 10, -4 },
              { 19529, 10, -4 },
              { 26556, 10, -4 },
              { -5006, 10, -4 },
              { 12809, 10, -4 },
              { 4881, 10, -4 },
              { 15717, 10, -4 },
              { -26865, 10, -4 },
              { -9108, 10, -4 },
              { -11577, 10, -4 },
              { -683, 10, -4 },
              { -3807, 10, -3 },
              { -31675, 10, -4 },
              { -38906, 10, -4 }
            },
            z {
              { 9877, 10, -4 },
              { -11152, 10, -4 },
              { -213, 10, -4 },
              { 42, 10, -4 },
              { 3803, 10, -4 },
              { -5919, 10, -4 },
              { -3789, 10, -4 },
              { 274, 10, -3 },
              { -10631, 10, -4 },
              { 5021, 10, -4 },
              { 13821, 10, -4 },
              { -9322, 10, -4 },
              { 149, 10, -4 },
              { -8662, 10, -4 },
              { 6989, 10, -4 },
              { 12842, 10, -4 },
              { -10301, 10, -4 },
              { 1678, 10, -4 },
              { 781, 10, -4 },
              { 2246, 10, -4 },
              { 14018, 10, -4 },
              { -16371, 10, -4 },
              { -487, 10, -3 },
              { -17694, 10, -4 },
              { 10428, 10, -4 },
              { 23281, 10, -4 },
              { -18061, 10, -4 },
              { -14071, 10, -4 },
              { 13896, 10, -4 },
              { 21679, 10, -4 },
              { -19854, 10, -4 },
              { 10436, 10, -4 },
              { 4679, 10, -4 },
              { -6799, 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 "0446622000000002"
              },
              {
                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 { 551131, 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 { 30529, 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 {
                  "107951 10 17406841678691528972",
                  "11578080 2 17751057271601605901",
                  "12107183 9 18341348734137703043",
                  "12523318 42 17978769235317767946",
                  "12553582 1 18409725136595220339",
                  "12633257 1 15769774680005691859",
                  "12714826 92 17968087586964160469",
                  "12788726 201 18191038806644324520",
                  "13140716 1 18341890770829814112",
                  "13533116 47 17981891058420590235",
                  "14787075 74 18115307916357804240",
                  "14863182 85 17253154636701093685",
                  "16752209 62 18119512251011233573",
                  "17859628 70 17978232982596494027",
                  "19784866 135 18339924788362823715",
                  "20291156 8 18407760330601251967",
                  "20567600 347 17541940231337897848",
                  "20600515 1 18201729401030271497",
                  "20645477 70 17905311172782799991",
                  "21452121 199 18409157836029728232",
                  "21634736 98 18260556601973677358",
                  "21731516 1 18335414707830263201",
                  "2255824 54 17905609152733513373",
                  "23559900 14 18196921198654282672",
                  "23598288 3 18117865221047213457",
                  "23728640 28 17905038158279505457",
                  "238078 22 18339090310798507988",
                  "314173 41 18411142454386060039",
                  "568465 68 17203325585304534062",
                  "7097593 13 18199750426381629915",
                  "7364860 26 18051975019689318081",
                  "81228 2 18127110992861167905"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38989, 10, -2 },
                  { 74, 10, -1 },
                  { 416, 10, -2 },
                  { 115, 10, -2 },
                  { 138, 10, -2 },
                  { 341, 10, -2 },
                  { -5, 10, -2 },
                  { -876, 10, -2 },
                  { -25, 10, -2 },
                  { -126, 10, -2 },
                  { -15, 10, -2 },
                  { -45, 10, -2 },
                  { -26, 10, -2 },
                  { -3, 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 { 831876, 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 { 2154, 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,
              6,
              4,
              12,
              3,
              5,
              9,
              14,
              8,
              22,
              13,
              21,
              1,
              20,
              11,
              17,
              18,
              16,
              19,
              10,
              7,
              15
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.52",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.36",
          "19 0.13",
          "2 -0.52",
          "20 0.14",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.91",
          "30 0.15",
          "31 0.15",
          "4 -0.56",
          "5 0.34",
          "6 0.14",
          "7 -0.14",
          "8 -0.14",
          "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 { 4, 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 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "1 4 acceptor",
          "6 7 9 10 13 14 15 rings",
          "6 8 11 12 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}