PC-Compounds ::= {
  {
    id {
      id cid 3243025
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        13,
        13,
        13,
        9,
        11,
        9,
        18,
        10,
        18,
        10,
        12,
        20,
        10,
        13,
        12,
        14,
        15,
        16,
        21,
        17,
        22,
        17,
        23,
        24,
        19,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 4,
        top 5,
        bottom 10,
        below 13,
        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
        },
        conformers {
          {
            x {
              { 20379, 10, -4 },
              { -1293, 10, -4 },
              { 11493, 10, -4 },
              { -851, 10, -4 },
              { 21594, 10, -4 },
              { 16594, 10, -4 },
              { 13747, 10, -4 },
              { -5956, 10, -4 },
              { 8948, 10, -4 },
              { 7152, 10, -4 },
              { -13565, 10, -4 },
              { -16384, 10, -4 },
              { 9907, 10, -4 },
              { -23941, 10, -4 },
              { -29567, 10, -4 },
              { -3713, 10, -3 },
              { -3994, 10, -3 },
              { 22554, 10, -4 },
              { 36259, 10, -4 },
              { -8117, 10, -4 },
              { -21836, 10, -4 },
              { -31866, 10, -4 },
              { -45216, 10, -4 },
              { -50211, 10, -4 },
              { 38051, 10, -4 },
              { 43751, 10, -4 },
              { 36983, 10, -4 }
            },
            y {
              { -22569, 10, -4 },
              { -23864, 10, -4 },
              { -22589, 10, -4 },
              { 922, 10, -4 },
              { 2419, 10, -4 },
              { 2311, 10, -4 },
              { 23673, 10, -4 },
              { 3078, 10, -4 },
              { -3119, 10, -4 },
              { 117, 10, -3 },
              { 1979, 10, -4 },
              { 3036, 10, -4 },
              { -1844, 10, -3 },
              { 2464, 10, -4 },
              { 4505, 10, -4 },
              { 3836, 10, -4 },
              { 4842, 10, -4 },
              { 15997, 10, -4 },
              { 20348, 10, -4 },
              { 4962, 10, -4 },
              { 1766, 10, -4 },
              { 5413, 10, -4 },
              { 4165, 10, -4 },
              { 5957, 10, -4 },
              { 17401, 10, -4 },
              { 15927, 10, -4 },
              { 31239, 10, -4 }
            },
            z {
              { 5326, 10, -4 },
              { 3035, 10, -4 },
              { -14615, 10, -4 },
              { -10986, 10, -4 },
              { -5319, 10, -4 },
              { 20854, 10, -4 },
              { -805, 10, -4 },
              { 16803, 10, -4 },
              { -155, 10, -3 },
              { 13049, 10, -4 },
              { -6104, 10, -4 },
              { 7494, 10, -4 },
              { -1963, 10, -4 },
              { -15423, 10, -4 },
              { 11862, 10, -4 },
              { -11085, 10, -4 },
              { 2541, 10, -4 },
              { -4446, 10, -4 },
              { -867, 10, -3 },
              { 26548, 10, -4 },
              { -26061, 10, -4 },
              { 22444, 10, -4 },
              { -18329, 10, -4 },
              { 5893, 10, -4 },
              { -19041, 10, -4 },
              { -2054, 10, -4 },
              { -7968, 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 "00317C1100000001"
              },
              {
                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 { 454211, 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 {
                  "10863032 1 18337399347466317614",
                  "10922049 32 18041849522740895020",
                  "10948715 1 17968942014482903300",
                  "11725454 13 16808381094854959653",
                  "12119455 92 18187081806003836828",
                  "12326174 3 18114456773534013728",
                  "12423570 1 14898398306168344602",
                  "12592029 89 18333732425175546050",
                  "13538477 17 17346589756213360023",
                  "14289901 80 18411984659440345609",
                  "15219456 202 17821731628223581117",
                  "15775835 57 17968937629405826628",
                  "16752209 62 16271651062478252753",
                  "16945 1 18335979800608374800",
                  "1813 80 17769385924336106542",
                  "18186145 218 18200322129252028028",
                  "19786989 88 18333447655758452585",
                  "20233049 118 16916792820926056241",
                  "20473742 2 18186798050504915702",
                  "20559304 39 17131545034201103103",
                  "20645476 183 17989488537380282397",
                  "21524375 3 18264208191484559452",
                  "22112679 90 16988012565454254305",
                  "2255824 54 18340488846534364871",
                  "232386 152 16773218596913194119",
                  "23382010 3 17773599519023239496",
                  "23419403 2 17609826038089775290",
                  "23557571 272 17022916665763912473",
                  "23598291 2 17771646567513450841",
                  "25 1 18340779216219377972",
                  "298252 57 18263647436528607648",
                  "3060560 45 18339356465268580860",
                  "430814 3 18272654592353355052",
                  "4340502 62 18196396860383220515",
                  "528886 8 18341618165066246440",
                  "77492 1 17846500292518972061",
                  "8030462 33 17775560936408927673",
                  "81228 2 17184467058360003872",
                  "8272917 22 18341342080832401621",
                  "9981440 41 16481324923244384712"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 34073, 10, -2 },
                  { 537, 10, -2 },
                  { 21, 10, -1 },
                  { 158, 10, -2 },
                  { 275, 10, -2 },
                  { 91, 10, -2 },
                  { 36, 10, -2 },
                  { -285, 10, -2 },
                  { -93, 10, -2 },
                  { -228, 10, -2 },
                  { -46, 10, -2 },
                  { 28, 10, -2 },
                  { 4, 10, -2 },
                  { -18, 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 { 746025, 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 { 183, 10, 0 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              6,
              12,
              3,
              7,
              10,
              9,
              8,
              4,
              5,
              11,
              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 {
          "24",
          "1 -0.34",
          "10 0.57",
          "11 0.08",
          "12 0.12",
          "13 1.02",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.66",
          "19 0.06",
          "2 -0.34",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "3 -0.34",
          "4 -0.36",
          "5 -0.43",
          "6 -0.57",
          "7 -0.57",
          "8 -0.55",
          "9 0.62"
        }
      },
      {
        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 { 36, 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 {
          "6",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "6 11 12 14 15 16 17 rings",
          "6 4 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 2
    }
  }
}