PC-Compounds ::= {
  {
    id {
      id cid 51890722
    },
    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,
        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
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22
      },
      aid2 {
        8,
        21,
        22,
        15,
        17,
        7,
        8,
        15,
        15,
        17,
        10,
        11,
        9,
        16,
        17,
        13,
        23,
        14,
        24,
        13,
        14,
        19,
        25,
        26,
        18,
        27,
        20,
        21,
        28,
        29,
        30,
        22,
        31,
        32,
        33
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 8,
        lbottom 17,
        right 16,
        rtop 18,
        rbottom 27,
        parity same,
        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 {
              { 6366, 10, -4 },
              { 36604, 10, -4 },
              { -19309, 10, -4 },
              { 25069, 10, -4 },
              { -7251, 10, -4 },
              { 2677, 10, -4 },
              { -19207, 10, -4 },
              { 4979, 10, -4 },
              { 16715, 10, -4 },
              { -21173, 10, -4 },
              { -28731, 10, -4 },
              { -4219, 10, -3 },
              { -32664, 10, -4 },
              { -40222, 10, -4 },
              { -8142, 10, -4 },
              { 29013, 10, -4 },
              { 15364, 10, -4 },
              { 32118, 10, -4 },
              { -5448, 10, -3 },
              { 33967, 10, -4 },
              { 33825, 10, -4 },
              { 36671, 10, -4 },
              { -13901, 10, -4 },
              { -27284, 10, -4 },
              { -34103, 10, -4 },
              { -47558, 10, -4 },
              { 37791, 10, -4 },
              { -52525, 10, -4 },
              { -5806, 10, -3 },
              { -62421, 10, -4 },
              { 33406, 10, -4 },
              { 33417, 10, -4 },
              { 38755, 10, -4 }
            },
            y {
              { -9667, 10, -4 },
              { -28926, 10, -4 },
              { 28867, 10, -4 },
              { 33554, 10, -4 },
              { 9359, 10, -4 },
              { 30903, 10, -4 },
              { 114, 10, -3 },
              { 2464, 10, -4 },
              { 11473, 10, -4 },
              { -8833, 10, -4 },
              { 3219, 10, -4 },
              { -14648, 10, -4 },
              { -16727, 10, -4 },
              { -4676, 10, -4 },
              { 23669, 10, -4 },
              { 6126, 10, -4 },
              { 26181, 10, -4 },
              { -8249, 10, -4 },
              { -23088, 10, -4 },
              { -16779, 10, -4 },
              { -16113, 10, -4 },
              { -29247, 10, -4 },
              { -10509, 10, -4 },
              { 10806, 10, -4 },
              { -24438, 10, -4 },
              { -2978, 10, -4 },
              { 12546, 10, -4 },
              { -33123, 10, -4 },
              { -24317, 10, -4 },
              { -18474, 10, -4 },
              { -14215, 10, -4 },
              { -14244, 10, -4 },
              { -38872, 10, -4 }
            },
            z {
              { -1873, 10, -4 },
              { 6955, 10, -4 },
              { 4373, 10, -4 },
              { -176, 10, -3 },
              { 726, 10, -4 },
              { 1491, 10, -4 },
              { 288, 10, -4 },
              { -421, 10, -4 },
              { -369, 10, -4 },
              { 984, 10, -3 },
              { -9689, 10, -4 },
              { -56, 10, -3 },
              { 9415, 10, -4 },
              { -10113, 10, -4 },
              { 2141, 10, -4 },
              { -582, 10, -4 },
              { -352, 10, -4 },
              { -629, 10, -4 },
              { -1006, 10, -4 },
              { -11771, 10, -4 },
              { 10527, 10, -4 },
              { -6629, 10, -4 },
              { 17743, 10, -4 },
              { -17338, 10, -4 },
              { 16937, 10, -4 },
              { -1795, 10, -3 },
              { -645, 10, -4 },
              { 2924, 10, -4 },
              { -11284, 10, -4 },
              { 4947, 10, -4 },
              { -22257, 10, -4 },
              { 21164, 10, -4 },
              { -11066, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0317CA2200000001"
              },
              {
                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 { 902032, 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 { 35522, 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 {
                  "10411042 1 18411139091400546806",
                  "11578080 2 17386832947053147684",
                  "12107183 9 18270696268662457619",
                  "12363563 72 18411142389872087718",
                  "12422481 6 17772491018593006483",
                  "12553582 1 18337968783026422242",
                  "12623949 98 18048614899882362807",
                  "13140716 1 18197496225718480992",
                  "13533116 47 18198628920627673755",
                  "13544653 18 18335707152095659423",
                  "138480 1 18410856589963354792",
                  "13911987 19 17686354465244597805",
                  "13955234 65 18053946427158342473",
                  "14790565 3 17330557544677171344",
                  "14848160 33 18411415128753417231",
                  "14863182 85 18120658195493705332",
                  "14866123 147 18051694335371172955",
                  "15042514 8 17979078175950686408",
                  "15352361 1 18410291376477941354",
                  "15635459 17 18262800794920473946",
                  "17492 89 18412543202008747983",
                  "17818456 19 17773614749346394105",
                  "19591789 44 16610266309194536354",
                  "20645477 70 18337388374051742711",
                  "20671657 53 18409729547494854795",
                  "20693207 138 18113614603778411975",
                  "20832881 197 18261393313343291843",
                  "21279426 13 18334284359086460061",
                  "21285901 2 17750781341653897157",
                  "21452121 199 18411412908603289928",
                  "21478907 32 18410856521581338905",
                  "221490 88 18408324410141381261",
                  "23114952 82 18041277776351982917",
                  "23184049 29 18337955593239533984",
                  "23558518 356 18335710403259711425",
                  "23559900 14 18408875239728871784",
                  "33824 294 18194402422898160720",
                  "3421961 26 18340204193123164323",
                  "345986 75 17846227691287541569",
                  "463206 1 18265332987733318375",
                  "5104073 3 18272084955172751699",
                  "5309563 4 18340772559126181479",
                  "54173680 148 18123191203927270992",
                  "58807428 26 16900469239488125304",
                  "59682541 52 18124850565317580759",
                  "633830 44 11025787691873157699",
                  "6433294 58 18049442844484818819",
                  "7364860 26 18267305507366392984",
                  "7970288 3 18340206297616130286",
                  "81228 2 18053103913230395384",
                  "9709674 26 18261954154225235899"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 41931, 10, -2 },
                  { 891, 10, -2 },
                  { 396, 10, -2 },
                  { 95, 10, -2 },
                  { 611, 10, -2 },
                  { 188, 10, -2 },
                  { 3, 10, -2 },
                  { -867, 10, -2 },
                  { 78, 10, -2 },
                  { -278, 10, -2 },
                  { -2, 10, -1 },
                  { 5, 10, -2 },
                  { -41, 10, -2 },
                  { 19, 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 { 926589, 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 { 2241, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.04.04"
            },
            value ivec {
              1,
              3,
              2,
              4
            }
          }
        }
      }
    },
    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 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.37",
          "16 -0.1",
          "17 0.77",
          "18 -0.05",
          "19 0.14",
          "2 -0.28",
          "20 -0.15",
          "21 -0.01",
          "22 -0.01",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.86",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.57",
          "5 -0.24",
          "6 -0.66",
          "7 0.12",
          "8 0.62",
          "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 { 22, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 2 18 20 21 22 rings",
          "6 5 6 8 9 15 17 rings",
          "6 7 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}