PC-Compounds ::= {
  {
    id {
      id cid 703514
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        10,
        11,
        12,
        8,
        8,
        10,
        12,
        15,
        11,
        12,
        24,
        18,
        10,
        11,
        13,
        16,
        23,
        17,
        18,
        19,
        25,
        26,
        27,
        17,
        28,
        29,
        20,
        21,
        30,
        22,
        31,
        22,
        32,
        33
      },
      order {
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 10,
        lbottom 11,
        right 13,
        rtop 16,
        rbottom 23,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 13,
        lbottom 28,
        right 17,
        rtop 14,
        rbottom 29,
        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
        },
        conformers {
          {
            x {
              { -11968, 10, -4 },
              { -32114, 10, -4 },
              { -58154, 10, -4 },
              { 38749, 10, -4 },
              { 20692, 10, -4 },
              { -35112, 10, -4 },
              { -4474, 10, -3 },
              { 31497, 10, -4 },
              { -2099, 10, -3 },
              { -21975, 10, -4 },
              { -32816, 10, -4 },
              { -46782, 10, -4 },
              { -8892, 10, -4 },
              { 28151, 10, -4 },
              { -36596, 10, -4 },
              { 3331, 10, -4 },
              { 1538, 10, -3 },
              { 3568, 10, -3 },
              { 32406, 10, -4 },
              { 47716, 10, -4 },
              { 44441, 10, -4 },
              { 52096, 10, -4 },
              { -7843, 10, -4 },
              { -53109, 10, -4 },
              { -47064, 10, -4 },
              { -31449, 10, -4 },
              { -31798, 10, -4 },
              { 4431, 10, -4 },
              { 16308, 10, -4 },
              { 26556, 10, -4 },
              { 53979, 10, -4 },
              { 47854, 10, -4 },
              { 61465, 10, -4 }
            },
            y {
              { 14806, 10, -4 },
              { -25011, 10, -4 },
              { 8009, 10, -4 },
              { -1144, 10, -3 },
              { -16691, 10, -4 },
              { 11986, 10, -4 },
              { -8122, 10, -4 },
              { -10454, 10, -4 },
              { -5418, 10, -4 },
              { 8015, 10, -4 },
              { -13918, 10, -4 },
              { 4341, 10, -4 },
              { -10081, 10, -4 },
              { -365, 10, -4 },
              { 25151, 10, -4 },
              { -2688, 10, -4 },
              { -7478, 10, -4 },
              { -194, 10, -3 },
              { 7992, 10, -4 },
              { 4983, 10, -4 },
              { 14914, 10, -4 },
              { 1341, 10, -3 },
              { -19873, 10, -4 },
              { -13668, 10, -4 },
              { 28058, 10, -4 },
              { 3258, 10, -3 },
              { 24948, 10, -4 },
              { 7064, 10, -4 },
              { -17254, 10, -4 },
              { 9265, 10, -4 },
              { 4095, 10, -4 },
              { 21475, 10, -4 },
              { 18803, 10, -4 }
            },
            z {
              { 4212, 10, -4 },
              { -122, 10, -2 },
              { 5999, 10, -4 },
              { 25035, 10, -4 },
              { 13709, 10, -4 },
              { 5028, 10, -4 },
              { -3015, 10, -4 },
              { 14865, 10, -4 },
              { -4337, 10, -4 },
              { 1964, 10, -4 },
              { -6996, 10, -4 },
              { 2922, 10, -4 },
              { -7761, 10, -4 },
              { -7298, 10, -4 },
              { 11153, 10, -4 },
              { -5652, 10, -4 },
              { -913, 10, -3 },
              { 4248, 10, -4 },
              { -17532, 10, -4 },
              { 5593, 10, -4 },
              { -16185, 10, -4 },
              { -4622, 10, -4 },
              { -12374, 10, -4 },
              { -4609, 10, -4 },
              { 12302, 10, -4 },
              { 4974, 10, -4 },
              { 20991, 10, -4 },
              { -1338, 10, -4 },
              { -13828, 10, -4 },
              { -26606, 10, -4 },
              { 14434, 10, -4 },
              { -24139, 10, -4 },
              { -3578, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000ABC1A00000001"
              },
              {
                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 { 810989, 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 { 45755, 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 {
                  "10366900 7 16271934787442644399",
                  "10498660 4 17846223232726775128",
                  "10670039 82 18129677296182107228",
                  "10912923 1 18261386784391718871",
                  "114674 6 15719668750244006968",
                  "11595378 159 18335700511881203361",
                  "12107183 9 17832139420624248826",
                  "12236239 1 18333731333773824398",
                  "12390115 104 17488482779998397393",
                  "12403259 415 16558749061216152526",
                  "12403814 3 18113901542264843853",
                  "12596602 18 18114186358335428307",
                  "12616971 3 18113893866625399190",
                  "12730499 353 15841554089169737206",
                  "12788726 201 18413392046960881083",
                  "12969540 114 16343696595957941245",
                  "13533116 47 17167864127706020305",
                  "13583140 156 17822585987814307225",
                  "13631057 29 17607814111857290691",
                  "13675066 3 14706926267388947254",
                  "14252887 29 15864067659522224686",
                  "14341114 328 18334858329203288936",
                  "14739800 52 18198608004142301880",
                  "14849402 71 18189048854667546576",
                  "15142526 21 17753618141952458140",
                  "15806764 133 16773803640125580392",
                  "17357779 13 15339126723413867186",
                  "19377110 9 18187928421309163795",
                  "20511986 3 18334564772172637493",
                  "20645477 70 16298376972939329546",
                  "20715895 44 17685485456269901045",
                  "21033648 29 16487251071256943138",
                  "21065198 48 18333448724862437458",
                  "21065201 7 17917996091876127518",
                  "21792961 116 16199889314794417572",
                  "221357 26 14548743871791742032",
                  "22289505 5 15339125624086874904",
                  "23557571 272 17489313030918799687",
                  "23559900 14 17844535400689423198",
                  "300161 21 18334572460269189533",
                  "341906 21 18202278082901342912",
                  "34797466 226 17203057394683132996",
                  "38570 142 17678766603179632700",
                  "4340502 62 17313395538487969841",
                  "474 4 17749961075899104100",
                  "5281201 14 14764354812312311424",
                  "542803 24 18335142011529329038",
                  "633830 44 17969241047902858790",
                  "6823239 73 17560801073944839448",
                  "7808743 9 18202004330381429360"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 40846, 10, -2 },
                  { 1255, 10, -2 },
                  { 198, 10, -2 },
                  { 157, 10, -2 },
                  { 205, 10, -2 },
                  { 21, 10, -2 },
                  { -55, 10, -2 },
                  { 388, 10, -2 },
                  { -83, 10, -2 },
                  { 186, 10, -2 },
                  { -12, 10, -2 },
                  { -232, 10, -2 },
                  { -33, 10, -2 },
                  { -26, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 880808, 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 { 2215, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              3,
              4,
              2
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.57",
          "10 0.62",
          "11 0.62",
          "12 0.69",
          "13 -0.15",
          "14 0.03",
          "15 0.3",
          "16 -0.15",
          "17 -0.18",
          "18 0.13",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.15",
          "24 0.37",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.52",
          "5 -0.52",
          "6 -0.42",
          "7 -0.49",
          "8 0.91",
          "9 0.03"
        }
      },
      {
        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 { 34, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 7 donor",
          "6 14 18 19 20 21 22 rings",
          "6 6 7 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}