PC-Compounds ::= {
  {
    id {
      id cid 66645710
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        12,
        10,
        5,
        9,
        19,
        6,
        10,
        11,
        6,
        7,
        8,
        17,
        18,
        20,
        21,
        22,
        23,
        24,
        25,
        10,
        26,
        27,
        12,
        13,
        14,
        15,
        28,
        16,
        29,
        16,
        30,
        31
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          29,
          30,
          31
        },
        conformers {
          {
            x {
              { 10645, 10, -4 },
              { -1744, 10, -4 },
              { -29029, 10, -4 },
              { -272, 10, -3 },
              { -24949, 10, -4 },
              { -1199, 10, -3 },
              { -22671, 10, -4 },
              { -36258, 10, -4 },
              { -23112, 10, -4 },
              { -8052, 10, -4 },
              { 11339, 10, -4 },
              { 18399, 10, -4 },
              { 17919, 10, -4 },
              { 3204, 10, -3 },
              { 31561, 10, -4 },
              { 38622, 10, -4 },
              { -14283, 10, -4 },
              { -704, 10, -3 },
              { -39183, 10, -4 },
              { -31741, 10, -4 },
              { -19834, 10, -4 },
              { -14687, 10, -4 },
              { -4548, 10, -3 },
              { -38558, 10, -4 },
              { -33466, 10, -4 },
              { -25807, 10, -4 },
              { -26612, 10, -4 },
              { 12591, 10, -4 },
              { 37689, 10, -4 },
              { 36689, 10, -4 },
              { 49244, 10, -4 }
            },
            y {
              { 16311, 10, -4 },
              { 23184, 10, -4 },
              { 624, 10, -3 },
              { 257, 10, -4 },
              { -7808, 10, -4 },
              { -11101, 10, -4 },
              { -10013, 10, -4 },
              { -17077, 10, -4 },
              { 12729, 10, -4 },
              { 12857, 10, -4 },
              { -1908, 10, -4 },
              { 4898, 10, -4 },
              { -1107, 10, -3 },
              { 2543, 10, -4 },
              { -13425, 10, -4 },
              { -6618, 10, -4 },
              { -13354, 10, -4 },
              { -19905, 10, -4 },
              { 7031, 10, -4 },
              { -7887, 10, -4 },
              { -20396, 10, -4 },
              { -3579, 10, -4 },
              { -15425, 10, -4 },
              { -15457, 10, -4 },
              { -27605, 10, -4 },
              { 7838, 10, -4 },
              { 23097, 10, -4 },
              { -16418, 10, -4 },
              { 7762, 10, -4 },
              { -20548, 10, -4 },
              { -8451, 10, -4 }
            },
            z {
              { -1785, 10, -3 },
              { 10022, 10, -4 },
              { -1999, 10, -4 },
              { 4481, 10, -4 },
              { -3513, 10, -4 },
              { 4312, 10, -4 },
              { -18568, 10, -4 },
              { 1235, 10, -4 },
              { 9573, 10, -4 },
              { 7805, 10, -4 },
              { 2464, 10, -4 },
              { -7455, 10, -4 },
              { 10669, 10, -4 },
              { -9168, 10, -4 },
              { 8955, 10, -4 },
              { -964, 10, -4 },
              { 14812, 10, -4 },
              { 32, 10, -4 },
              { -1682, 10, -4 },
              { -24355, 10, -4 },
              { -20637, 10, -4 },
              { -2243, 10, -3 },
              { -4458, 10, -4 },
              { 11829, 10, -4 },
              { 8, 10, -4 },
              { 18994, 10, -4 },
              { 10022, 10, -4 },
              { 1849, 10, -3 },
              { -16852, 10, -4 },
              { 15352, 10, -4 },
              { -2295, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03F8EECE00000001"
              },
              {
                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 { 566797, 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 { 30446, 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 {
                  "10062212 137 18410288086612016603",
                  "11471102 22 13830134983774611606",
                  "11578080 2 18191838228834217780",
                  "12236239 1 18335144163387084842",
                  "12553582 1 18130504257632658983",
                  "12633257 1 15410897353270081302",
                  "13083527 12 16912243226488176553",
                  "13296908 3 18131625716252712331",
                  "13538477 17 18339084787101449785",
                  "13583140 156 16771235044152389946",
                  "14115302 16 18335420218410662039",
                  "14144814 61 18186802469846869642",
                  "14289901 80 17560792234917792802",
                  "15375462 189 18337682987327949137",
                  "15669948 3 18201157659135630008",
                  "16752209 62 18272641330101181623",
                  "16945 1 18198625427980219120",
                  "17844478 74 15769777927253681824",
                  "18175812 5 16415472753383447128",
                  "18186145 218 17676202463957661690",
                  "200 152 18260828211025750994",
                  "20279233 1 16343417323893043814",
                  "20361792 2 18059285573733639559",
                  "20645476 183 18334019371940669535",
                  "20671657 53 18040148518107326806",
                  "20871998 184 17846219917001096183",
                  "21296965 67 18201999975505890587",
                  "21639500 275 17604157037836227844",
                  "21731516 1 17987792063652419959",
                  "22112679 90 18271542947511922785",
                  "232386 152 18273214213733502061",
                  "23402539 116 18409446960680809614",
                  "23419403 2 17763974316961336668",
                  "23526113 38 15791725296083170576",
                  "23557571 272 17704080598807749760",
                  "23559900 14 17916303849576975914",
                  "23598291 2 18262821612616635740",
                  "2748010 2 18129924789303296753",
                  "465052 167 18056488476900064719",
                  "63268167 104 17749115491179861908",
                  "6992083 37 18117849802035174736",
                  "77492 1 18335146358162806896",
                  "81228 2 17845383154224399857"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 31531, 10, -2 },
                  { 6, 10, 0 },
                  { 191, 10, -2 },
                  { 145, 10, -2 },
                  { 88, 10, -2 },
                  { 47, 10, -2 },
                  { -46, 10, -2 },
                  { -254, 10, -2 },
                  { -72, 10, -2 },
                  { -26, 10, -2 },
                  { 23, 10, -2 },
                  { -29, 10, -2 },
                  { 38, 10, -2 },
                  { -119, 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 { 653159, 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 { 1809, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              9,
              5,
              7,
              4,
              6,
              3,
              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 {
          "19",
          "1 -0.18",
          "10 0.57",
          "11 0.12",
          "12 0.18",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "19 0.36",
          "2 -0.57",
          "28 0.15",
          "29 0.15",
          "3 -0.9",
          "30 0.15",
          "31 0.15",
          "4 -0.48",
          "5 0.27",
          "6 0.3",
          "9 0.33"
        }
      },
      {
        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 { 2, 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 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 5 7 8 hydrophobe",
          "6 11 12 13 14 15 16 rings",
          "6 3 4 5 6 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 2
    }
  }
}