PC-Compounds ::= {
  {
    id {
      id cid 53829163
    },
    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,
        46,
        47
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        19
      },
      aid2 {
        3,
        13,
        13,
        18,
        18,
        6,
        8,
        9,
        10,
        7,
        20,
        21,
        11,
        12,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        13,
        32,
        33,
        34,
        35,
        36,
        15,
        16,
        37,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        19,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 11,
        bottom 12,
        below 22,
        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,
          46,
          47
        },
        conformers {
          {
            x {
              { 4917, 10, -4 },
              { 11593, 10, -4 },
              { -8177, 10, -4 },
              { -15008, 10, -4 },
              { 21902, 10, -4 },
              { 26853, 10, -4 },
              { 29287, 10, -4 },
              { 19183, 10, -4 },
              { 32272, 10, -4 },
              { 8734, 10, -4 },
              { 27925, 10, -4 },
              { 43351, 10, -4 },
              { 1409, 10, -3 },
              { -41269, 10, -4 },
              { -37352, 10, -4 },
              { -31228, 10, -4 },
              { -46915, 10, -4 },
              { -17413, 10, -4 },
              { -42744, 10, -4 },
              { 35966, 10, -4 },
              { 19298, 10, -4 },
              { 2206, 10, -3 },
              { 15523, 10, -4 },
              { 28305, 10, -4 },
              { 11633, 10, -4 },
              { 29719, 10, -4 },
              { 42276, 10, -4 },
              { 32627, 10, -4 },
              { 4402, 10, -4 },
              { 1307, 10, -4 },
              { 10145, 10, -4 },
              { 3511, 10, -3 },
              { 30157, 10, -4 },
              { 50999, 10, -4 },
              { 4574, 10, -3 },
              { 44358, 10, -4 },
              { -42078, 10, -4 },
              { -51169, 10, -4 },
              { -27258, 10, -4 },
              { -37001, 10, -4 },
              { -34705, 10, -4 },
              { -30566, 10, -4 },
              { -56975, 10, -4 },
              { -47588, 10, -4 },
              { -32888, 10, -4 },
              { -42292, 10, -4 },
              { -49933, 10, -4 }
            },
            y {
              { 18887, 10, -4 },
              { 2408, 10, -3 },
              { 21742, 10, -4 },
              { 9292, 10, -4 },
              { -20908, 10, -4 },
              { -7015, 10, -4 },
              { 3824, 10, -4 },
              { -29716, 10, -4 },
              { -28021, 10, -4 },
              { -19498, 10, -4 },
              { 18004, 10, -4 },
              { 2058, 10, -4 },
              { 20848, 10, -4 },
              { 7234, 10, -4 },
              { -6169, 10, -4 },
              { 18319, 10, -4 },
              { -1757, 10, -3 },
              { 15648, 10, -4 },
              { -31039, 10, -4 },
              { -8326, 10, -4 },
              { -3354, 10, -4 },
              { 2878, 10, -4 },
              { -39638, 10, -4 },
              { -31123, 10, -4 },
              { -25183, 10, -4 },
              { -38616, 10, -4 },
              { -27584, 10, -4 },
              { -23825, 10, -4 },
              { -29337, 10, -4 },
              { -13815, 10, -4 },
              { -14503, 10, -4 },
              { 1938, 10, -3 },
              { 25644, 10, -4 },
              { 1779, 10, -4 },
              { 10494, 10, -4 },
              { -6902, 10, -4 },
              { 6033, 10, -4 },
              { 10216, 10, -4 },
              { -9015, 10, -4 },
              { -5059, 10, -4 },
              { 27821, 10, -4 },
              { 19454, 10, -4 },
              { -15132, 10, -4 },
              { -18445, 10, -4 },
              { -33979, 10, -4 },
              { -30671, 10, -4 },
              { -38777, 10, -4 }
            },
            z {
              { -3259, 10, -4 },
              { 18237, 10, -4 },
              { 2491, 10, -4 },
              { -15737, 10, -4 },
              { 1156, 10, -4 },
              { 614, 10, -3 },
              { -4663, 10, -4 },
              { 13526, 10, -4 },
              { -7647, 10, -4 },
              { -6702, 10, -4 },
              { 1241, 10, -4 },
              { -10593, 10, -4 },
              { 6705, 10, -4 },
              { -3203, 10, -4 },
              { 3115, 10, -4 },
              { -7, 10, -4 },
              { -468, 10, -4 },
              { -5564, 10, -4 },
              { 5233, 10, -4 },
              { 12136, 10, -4 },
              { 1321, 10, -3 },
              { -12815, 10, -4 },
              { 1065, 10, -3 },
              { 19434, 10, -4 },
              { 20049, 10, -4 },
              { -8885, 10, -4 },
              { -3215, 10, -4 },
              { -17738, 10, -4 },
              { -886, 10, -3 },
              { -989, 10, -4 },
              { -16334, 10, -4 },
              { 9415, 10, -4 },
              { -6301, 10, -4 },
              { -2756, 10, -4 },
              { -17174, 10, -4 },
              { -16692, 10, -4 },
              { -14074, 10, -4 },
              { 446, 10, -4 },
              { -73, 10, -4 },
              { 14024, 10, -4 },
              { -4202, 10, -4 },
              { 10879, 10, -4 },
              { 3149, 10, -4 },
              { -11378, 10, -4 },
              { 1486, 10, -4 },
              { 16163, 10, -4 },
              { 2369, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03355E2B00000003"
              },
              {
                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 { 25912, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35696, 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 {
                  "10366900 7 18262522605889358059",
                  "10616163 171 18411140238319812645",
                  "117890 22 18410294714052242971",
                  "12506688 2 18270114604619064408",
                  "12596599 1 18057619667583630067",
                  "12596602 18 17059783354983413795",
                  "12633257 1 18196657285535399931",
                  "13402501 40 18191026900963825227",
                  "13533116 47 18272080605310110661",
                  "13583140 156 18058721537655204285",
                  "14251705 54 18340484452508157023",
                  "14251745 187 18259989305159937961",
                  "14617045 38 18335431170730078603",
                  "15375462 189 18130216061074243524",
                  "17093844 170 18118681251958679147",
                  "17834074 16 18410011039899380477",
                  "20291156 8 17981321197183644940",
                  "21673915 165 18267304420686802647",
                  "221490 88 18411141311845651014",
                  "23379529 103 17983025453097608902",
                  "23559900 14 18337665421323898757",
                  "3323516 105 18410294709277331793",
                  "3737641 26 18338533987832321243",
                  "4283 87 18268984461717258079",
                  "5309563 4 18048885379726614291",
                  "6433294 58 18409165481045531155",
                  "9795274 37 18262230024005946435"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36753, 10, -2 },
                  { 907, 10, -2 },
                  { 412, 10, -2 },
                  { 116, 10, -2 },
                  { 799, 10, -2 },
                  { 186, 10, -2 },
                  { 16, 10, -2 },
                  { 438, 10, -2 },
                  { -97, 10, -2 },
                  { 4, 10, -2 },
                  { 95, 10, -2 },
                  { -6, 10, -1 },
                  { -9, 10, -2 },
                  { 74, 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 { 692012, 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 { 2295, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              60,
              34,
              90,
              58,
              20,
              41,
              61,
              37,
              11,
              22,
              88,
              85,
              53,
              15,
              86,
              28,
              30,
              16,
              100,
              17,
              51,
              84,
              8,
              72,
              36,
              71,
              18,
              70,
              33,
              46,
              76,
              91,
              62,
              66,
              78,
              64,
              101,
              40,
              49,
              57,
              98,
              23,
              26,
              92,
              80,
              102,
              4,
              19,
              50,
              68,
              14,
              42,
              69,
              24,
              21,
              93,
              59,
              63,
              89,
              75,
              52,
              97,
              74,
              73,
              79,
              87,
              1,
              47,
              103,
              38,
              44,
              43,
              56,
              95,
              10,
              77,
              35,
              81,
              94,
              32,
              82,
              2,
              25,
              55,
              7,
              12,
              6,
              29,
              27,
              96,
              45,
              83,
              31,
              65,
              13,
              54,
              99,
              48,
              5,
              39,
              9,
              67
            }
          }
        }
      }
    },
    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 {
          "8",
          "1 -0.15",
          "11 0.06",
          "13 0.66",
          "16 0.06",
          "18 0.66",
          "2 -0.57",
          "3 -0.15",
          "4 -0.57"
        }
      },
      {
        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 { 11, 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 {
          "7",
          "1 12 hydrophobe",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "4 14 15 16 17 hydrophobe",
          "4 5 6 7 11 hydrophobe",
          "4 5 8 9 10 hydrophobe"
        }
      }
    },
    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 1
    }
  }
}