PC-Compounds ::= {
  {
    id {
      id cid 54579797
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        s,
        s,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27
      },
      aid2 {
        23,
        24,
        25,
        19,
        20,
        19,
        15,
        18,
        11,
        12,
        15,
        13,
        14,
        16,
        17,
        18,
        19,
        13,
        28,
        29,
        14,
        30,
        31,
        32,
        33,
        34,
        35,
        17,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        22,
        41,
        23,
        24,
        25,
        26,
        27,
        27,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 20,
        ltop 4,
        lbottom 18,
        right 21,
        rtop 22,
        rbottom 41,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 34205, 10, -4 },
              { 42728, 10, -4 },
              { 63735, 10, -4 },
              { 14303, 10, -4 },
              { -118, 10, -2 },
              { -21052, 10, -4 },
              { -261, 10, -4 },
              { -41868, 10, -4 },
              { -70312, 10, -4 },
              { -8048, 10, -4 },
              { -50297, 10, -4 },
              { -48729, 10, -4 },
              { -63321, 10, -4 },
              { -61738, 10, -4 },
              { -28129, 10, -4 },
              { -82889, 10, -4 },
              { -21831, 10, -4 },
              { 1703, 10, -4 },
              { -3094, 10, -4 },
              { 15088, 10, -4 },
              { 26155, 10, -4 },
              { 39725, 10, -4 },
              { 44398, 10, -4 },
              { 47903, 10, -4 },
              { 57248, 10, -4 },
              { 60754, 10, -4 },
              { 65425, 10, -4 },
              { -52419, 10, -4 },
              { -45133, 10, -4 },
              { -42252, 10, -4 },
              { -50756, 10, -4 },
              { -69681, 10, -4 },
              { -61108, 10, -4 },
              { -59433, 10, -4 },
              { -66922, 10, -4 },
              { -8945, 10, -3 },
              { -81327, 10, -4 },
              { -88299, 10, -4 },
              { -26604, 10, -4 },
              { -22815, 10, -4 },
              { 25663, 10, -4 },
              { 67262, 10, -4 },
              { 75467, 10, -4 }
            },
            y {
              { 25055, 10, -4 },
              { -28815, 10, -4 },
              { 29263, 10, -4 },
              { -5247, 10, -4 },
              { -9136, 10, -4 },
              { 12288, 10, -4 },
              { -8301, 10, -4 },
              { 2752, 10, -4 },
              { 4285, 10, -4 },
              { -9101, 10, -4 },
              { -8797, 10, -4 },
              { 15645, 10, -4 },
              { -8533, 10, -4 },
              { 15436, 10, -4 },
              { 2309, 10, -4 },
              { 4324, 10, -4 },
              { -11378, 10, -4 },
              { -774, 10, -3 },
              { -8033, 10, -4 },
              { -5469, 10, -4 },
              { -3839, 10, -4 },
              { -1552, 10, -4 },
              { 11422, 10, -4 },
              { -12469, 10, -4 },
              { 1348, 10, -3 },
              { -10411, 10, -4 },
              { 2562, 10, -4 },
              { -8283, 10, -4 },
              { -18245, 10, -4 },
              { 23668, 10, -4 },
              { 1768, 10, -3 },
              { -16765, 10, -4 },
              { -10313, 10, -4 },
              { 14642, 10, -4 },
              { 24971, 10, -4 },
              { -3728, 10, -4 },
              { 3077, 10, -4 },
              { 1371, 10, -3 },
              { -1752, 10, -3 },
              { -16198, 10, -4 },
              { -4134, 10, -4 },
              { -18802, 10, -4 },
              { 3974, 10, -4 }
            },
            z {
              { 63, 10, -2 },
              { 4218, 10, -4 },
              { -5226, 10, -4 },
              { -14333, 10, -4 },
              { -28771, 10, -4 },
              { 474, 10, -4 },
              { 20804, 10, -4 },
              { 4386, 10, -4 },
              { 1328, 10, -4 },
              { -1401, 10, -4 },
              { 7618, 10, -4 },
              { 5066, 10, -4 },
              { -402, 10, -4 },
              { -2949, 10, -4 },
              { 2061, 10, -4 },
              { -6133, 10, -4 },
              { 1454, 10, -4 },
              { 8737, 10, -4 },
              { -1455, 10, -3 },
              { 2798, 10, -4 },
              { 10065, 10, -4 },
              { 4762, 10, -4 },
              { 2662, 10, -4 },
              { 1845, 10, -4 },
              { -2359, 10, -4 },
              { -3176, 10, -4 },
              { -5278, 10, -4 },
              { 18369, 10, -4 },
              { 5819, 10, -4 },
              { 1384, 10, -4 },
              { 15654, 10, -4 },
              { 3067, 10, -4 },
              { -11011, 10, -4 },
              { -13658, 10, -4 },
              { -1385, 10, -4 },
              { -2645, 10, -4 },
              { -1691, 10, -3 },
              { -4496, 10, -4 },
              { -6211, 10, -4 },
              { 11234, 10, -4 },
              { 20931, 10, -4 },
              { -5506, 10, -4 },
              { -9198, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0340D25500000001"
              },
              {
                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 { 631268, 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 {
                  "10 15 14996285846862823732",
                  "10165383 225 17531250561372732682",
                  "10411042 1 17976538313942163778",
                  "10670039 82 16773810168339045432",
                  "11045977 3 18260269676556919857",
                  "11315181 36 18409451380692644465",
                  "11719270 70 17203044089170011871",
                  "11991303 11 17560511902450096983",
                  "12166972 35 18342177777983371769",
                  "12236239 1 18040434382804565875",
                  "12516196 113 14779268605332568879",
                  "12596602 18 18333170570153851387",
                  "12730499 353 18260272962713699762",
                  "12788726 201 17489599939504296648",
                  "13533116 47 18187926127891911194",
                  "13540713 4 15576373771814782286",
                  "13583140 156 18269846461453014466",
                  "13685833 64 10303814289368294641",
                  "14294032 229 16054940618698167113",
                  "14856354 85 16487256599924435869",
                  "14933364 13 18408042909600653721",
                  "15131766 46 18123466340018082604",
                  "15183329 4 17632865225885995345",
                  "15301273 46 16732983102802955803",
                  "15461852 350 18410570709315608535",
                  "15840311 113 18186242835502790741",
                  "15849732 13 18272370879746299060",
                  "15961568 22 18341898472360992077",
                  "18335252 114 18273491269316011285",
                  "20157964 124 18410858750590146810",
                  "20771845 171 17774731887414483966",
                  "21033648 29 18042121115256431360",
                  "21315759 40 16988843869655117431",
                  "21344244 181 13038907745814296749",
                  "21641784 216 16845305907555914329",
                  "21781051 124 16773795952377227175",
                  "21792934 111 15719657793244382974",
                  "221357 26 18411418393450827640",
                  "22224240 67 16877942750195095203",
                  "22956985 138 13553126137665967792",
                  "23559900 14 18113901589266468699",
                  "23569914 2 17686568694087595252",
                  "23569943 247 11526858217768484204",
                  "23576562 1 17202194316810488337",
                  "24771293 8 16951129607194145838",
                  "249057 3 17918275368414735558",
                  "255183 451 17914344464175549766",
                  "2838139 119 18273211985073301957",
                  "314173 85 15791735183082185519",
                  "34797466 226 18412548682302368295",
                  "397830 11 17823431550831236201",
                  "4073 2 18041565839866580434",
                  "4325135 7 18060136540452799405",
                  "5758199 1 17312823775446305947",
                  "59755656 520 18409442601173466623",
                  "8272917 22 18412548687547063686"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54227, 10, -2 },
                  { 2048, 10, -2 },
                  { 23, 10, -1 },
                  { 146, 10, -2 },
                  { 2104, 10, -2 },
                  { 8, 10, -1 },
                  { 85, 10, -2 },
                  { 756, 10, -2 },
                  { 84, 10, -2 },
                  { -375, 10, -2 },
                  { -6, 10, -2 },
                  { 28, 10, -2 },
                  { -56, 10, -2 },
                  { -63, 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 { 1100814, 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 { 3197, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              46,
              30,
              32,
              42,
              22,
              49,
              50,
              17,
              38,
              45,
              34,
              57,
              55,
              4,
              37,
              25,
              29,
              21,
              52,
              18,
              33,
              23,
              54,
              44,
              56,
              51,
              24,
              36,
              48,
              59,
              43,
              40,
              10,
              41,
              26,
              47,
              27,
              11,
              14,
              35,
              12,
              15,
              53,
              28,
              9,
              31,
              60,
              58,
              19,
              13,
              7,
              16,
              39,
              20,
              6,
              8,
              3,
              2,
              5
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.42",
          "11 0.3",
          "12 0.3",
          "13 0.27",
          "14 0.27",
          "15 0.57",
          "16 0.27",
          "17 0.36",
          "18 0.62",
          "19 0.58",
          "2 -0.18",
          "20 0.12",
          "21 -0.18",
          "22 0.03",
          "23 0.18",
          "24 0.18",
          "25 0.18",
          "26 -0.15",
          "27 -0.15",
          "3 -0.18",
          "4 -0.24",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.38",
          "6 -0.57",
          "7 -0.57",
          "8 -0.66",
          "9 -0.81"
        }
      },
      {
        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 { 56, 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 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 cation",
          "5 4 10 18 19 20 rings",
          "6 22 23 24 25 26 27 rings",
          "6 8 9 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}