PC-Compounds ::= {
  {
    id {
      id cid 70492179
    },
    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,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        15,
        27,
        20,
        28,
        45,
        28,
        10,
        12,
        13,
        9,
        36,
        37,
        16,
        24,
        39,
        10,
        11,
        29,
        30,
        31,
        12,
        32,
        33,
        34,
        35,
        14,
        15,
        16,
        18,
        19,
        17,
        19,
        20,
        21,
        22,
        38,
        23,
        25,
        40,
        26,
        41,
        24,
        28,
        42,
        27,
        43,
        27,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 11,
        below 29,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 6102, 10, -4 },
              { 34144, 10, -4 },
              { -41629, 10, -4 },
              { -61313, 10, -4 },
              { -59539, 10, -4 },
              { 21861, 10, -4 },
              { 54978, 10, -4 },
              { -18091, 10, -4 },
              { 44531, 10, -4 },
              { 30433, 10, -4 },
              { 43493, 10, -4 },
              { 29627, 10, -4 },
              { 8149, 10, -4 },
              { 2101, 10, -4 },
              { 337, 10, -4 },
              { -11831, 10, -4 },
              { -19619, 10, -4 },
              { 10462, 10, -4 },
              { -1357, 10, -3 },
              { -3446, 10, -3 },
              { 14073, 10, -4 },
              { 14851, 10, -4 },
              { -40202, 10, -4 },
              { -31714, 10, -4 },
              { 22071, 10, -4 },
              { 22849, 10, -4 },
              { 26459, 10, -4 },
              { -54555, 10, -4 },
              { 46459, 10, -4 },
              { 29291, 10, -4 },
              { 2808, 10, -3 },
              { 51414, 10, -4 },
              { 4384, 10, -3 },
              { 25397, 10, -4 },
              { 3019, 10, -3 },
              { 64066, 10, -4 },
              { 552, 10, -2 },
              { -19473, 10, -4 },
              { -12673, 10, -4 },
              { 10719, 10, -4 },
              { 121, 10, -2 },
              { -35009, 10, -4 },
              { 24883, 10, -4 },
              { 26264, 10, -4 },
              { -56186, 10, -4 }
            },
            y {
              { 36637, 10, -4 },
              { -4534, 10, -3 },
              { 1976, 10, -3 },
              { 3159, 10, -4 },
              { -16466, 10, -4 },
              { 14295, 10, -4 },
              { 19251, 10, -4 },
              { -13223, 10, -4 },
              { 13237, 10, -4 },
              { 15328, 10, -4 },
              { 19391, 10, -4 },
              { 14902, 10, -4 },
              { 12976, 10, -4 },
              { 398, 10, -4 },
              { 24536, 10, -4 },
              { -709, 10, -4 },
              { 11017, 10, -4 },
              { -11517, 10, -4 },
              { 23608, 10, -4 },
              { 9834, 10, -4 },
              { -17403, 10, -4 },
              { -17057, 10, -4 },
              { -3934, 10, -4 },
              { -14296, 10, -4 },
              { -28829, 10, -4 },
              { -28484, 10, -4 },
              { -34371, 10, -4 },
              { -6698, 10, -4 },
              { 2471, 10, -4 },
              { 25299, 10, -4 },
              { 7864, 10, -4 },
              { 1606, 10, -3 },
              { 3035, 10, -3 },
              { 22023, 10, -4 },
              { 5049, 10, -4 },
              { 17543, 10, -4 },
              { 14812, 10, -4 },
              { 32725, 10, -4 },
              { -21753, 10, -4 },
              { -13224, 10, -4 },
              { -12615, 10, -4 },
              { -24624, 10, -4 },
              { -33416, 10, -4 },
              { -32802, 10, -4 },
              { 10152, 10, -4 }
            },
            z {
              { -1236, 10, -4 },
              { -955, 10, -4 },
              { 594, 10, -4 },
              { -4895, 10, -4 },
              { 6712, 10, -4 },
              { -1427, 10, -4 },
              { 1283, 10, -3 },
              { 285, 10, -4 },
              { 4728, 10, -4 },
              { 10382, 10, -4 },
              { -9184, 10, -4 },
              { -13802, 10, -4 },
              { -958, 10, -4 },
              { -573, 10, -4 },
              { -871, 10, -4 },
              { -1, 10, -2 },
              { -15, 10, -4 },
              { -676, 10, -4 },
              { -4, 10, -2 },
              { 494, 10, -4 },
              { -12796, 10, -4 },
              { 11349, 10, -4 },
              { 877, 10, -4 },
              { 745, 10, -4 },
              { -1289, 10, -3 },
              { 11256, 10, -4 },
              { -864, 10, -4 },
              { 1388, 10, -4 },
              { 3754, 10, -4 },
              { 14808, 10, -4 },
              { 18029, 10, -4 },
              { -15958, 10, -4 },
              { -8653, 10, -4 },
              { -20965, 10, -4 },
              { -1852, 10, -3 },
              { 855, 10, -3 },
              { 22, 10, -1 },
              { -34, 10, -3 },
              { 222, 10, -4 },
              { -22258, 10, -4 },
              { 20886, 10, -4 },
              { 966, 10, -4 },
              { -22323, 10, -4 },
              { 20617, 10, -4 },
              { -9464, 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 "0433A01300000002"
              },
              {
                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 { 1030627, 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 { 66059, 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 {
                  "10050765 1 18338517418354986169",
                  "10906281 52 18187942723555787433",
                  "1100329 8 18051128395540531040",
                  "11578080 2 17097480995867995566",
                  "11963148 33 18191019200140886699",
                  "12236239 1 17604142739531864125",
                  "12293681 25 17896907463213759083",
                  "12422481 6 18192406629617128632",
                  "12592029 89 18338520840720832128",
                  "12839892 36 18337940286165852546",
                  "13140716 1 17979917434462715161",
                  "13149001 5 17541641834638395484",
                  "13257819 37 18044962274898630588",
                  "13692114 37 17979065312904398331",
                  "14028597 1 17560806511594709978",
                  "14223421 5 18337950074185557076",
                  "14466204 15 18339076090009583440",
                  "14790565 3 18193564595017534444",
                  "14863182 85 18336554897045859614",
                  "1601671 61 18338516447101468637",
                  "16112460 7 18198354953364910993",
                  "16728300 4 17824792635026752344",
                  "17492 89 18338235960426451395",
                  "17909252 39 18269286681280519614",
                  "18681886 176 18191024702204677316",
                  "19591789 44 17834117828785158031",
                  "20028762 73 17983297324279337367",
                  "20567600 347 18335143132874800962",
                  "20600515 1 17335618614543480786",
                  "20691752 17 17458919119143903985",
                  "20775438 99 17539086651087792149",
                  "20905425 154 18268998596485959516",
                  "21421861 104 18260828146548208642",
                  "21521721 280 18127138695173322153",
                  "22182313 1 18188481381353368581",
                  "22311459 1 18338517559962312865",
                  "22956985 138 18116706327724096282",
                  "23184049 29 18193838141441483119",
                  "23366157 5 18115315471036109086",
                  "23419403 2 17898270720440927230",
                  "23558518 356 18120384163489609785",
                  "23559900 14 18124308311767072379",
                  "23566358 2 18335132056117124213",
                  "25222932 49 18198626725810039927",
                  "3178227 256 18265906945660955017",
                  "3411729 13 18409726262134978370",
                  "3421961 26 18339644447426803531",
                  "34934 24 18341610455921489343",
                  "350125 39 18338518534871994108",
                  "43471831 8 18410292523687428820",
                  "460360 51 18263656069555433873",
                  "465052 167 17677049169441620536",
                  "5104073 3 18340495461379587081",
                  "5265222 85 18196377146958468292",
                  "59755656 215 18410015433735229686",
                  "6138700 20 18410582765167229158",
                  "70251023 43 18192721042113164643",
                  "7364860 26 18341612551955219854",
                  "9709674 26 18335707161218571491"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52913, 10, -2 },
                  { 1055, 10, -2 },
                  { 433, 10, -2 },
                  { 105, 10, -2 },
                  { 1174, 10, -2 },
                  { 282, 10, -2 },
                  { -5, 10, -2 },
                  { -76, 10, -2 },
                  { 114, 10, -2 },
                  { -512, 10, -2 },
                  { -13, 10, -2 },
                  { -11, 10, -1 },
                  { 2, 10, -1 },
                  { 49, 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 { 1178392, 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 { 2836, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              1
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.19",
          "10 0.37",
          "12 0.37",
          "13 0.1",
          "15 0.19",
          "16 0.1",
          "17 0.09",
          "19 -0.15",
          "2 -0.19",
          "20 0.47",
          "21 -0.15",
          "22 -0.15",
          "23 0.03",
          "24 -0.05",
          "25 -0.15",
          "26 -0.15",
          "27 0.19",
          "28 0.71",
          "3 -0.57",
          "36 0.36",
          "37 0.36",
          "38 0.15",
          "39 0.4",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.5",
          "5 -0.57",
          "6 -0.84",
          "7 -0.99",
          "8 -0.6",
          "9 0.27"
        }
      },
      {
        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 {
          "13",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "3 4 5 28 anion",
          "5 6 9 10 11 12 rings",
          "6 13 14 15 16 17 19 rings",
          "6 18 21 22 25 26 27 rings",
          "6 8 16 17 20 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 4
    }
  }
}